!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright (C) 2000 - 2017  CP2K developers group                                               !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief collects all references to literature in CP2K
!>      as new algorithms / method are included from literature sources
!>      we add a citation, to give credit to the authors
!>      (often ourselves, but this need not to be the case), and as a form
!>      of documentation.
!>
!>      reference_manager.F provides an easy way to cite these references from the code
!>      (e.g. whenever the relevant part of the code is executed)
!>      and to add citations to the input
!>      at the end of the run a bibliography is printed that can be used e.g. in papers
!> \note
!>      references need to be input using the ISI citation format, because it is
!>      uniform, easy to parse, and can be exported for example from web of science.
!>      (mark the reference, and click 'export to reference software', open the resulting file)
!>      Furthermore, it can be easily converted to and from using the bibutils tools
!>      a collection of easy to use conversion programs that can be found at
!>      http://www.scripps.edu/~cdputnam/software/bibutils/ by Chris Putnam
!> \par History
!>      08.2007 [Joost VandeVondele] Created
!>      01.2014 [Lianheng Tong] Added Kantorovich2008, Kantorovich2008a
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE bibliography

   USE reference_manager,               ONLY: add_reference,&
                                              cite_reference
   USE string_utilities,                ONLY: s2a
#include "../base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

   PUBLIC :: cite_reference ! for convenience
   PUBLIC :: add_all_references ! f77_interface only

   ! all reference keys
   INTEGER, PUBLIC, SAVE ::  VandeVondele2005a, VandeVondele2003, &
                            Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
                            Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
                            Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
                            VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
                            Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, &
                            Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
                            Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
                            VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
                            Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
                            Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
                            Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
                            Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
                            Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
                            Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
                            Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
                            Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Grimme2006, &
                            Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
                            VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
                            Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
                            BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
                            Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
                            Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
                            VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
                            Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
                            Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
                            Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
                            Tozer1996, Goedecker2004, &
                            Khaliullin2013, Hutter2014, Bengtsson1999, Kantorovich2008, &
                            Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
                            Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
                            Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, &
                            QUIP_ref, DelBen2015, Souza2002, Umari2002, Stengel2009, &
                            Luber2014, Berghold2011, DelBen2015b, Campana2009, &
                            Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
                            Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, &
                            Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
                            Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
                            Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
                            Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014

CONTAINS

! **************************************************************************************************
!> \brief adds references that can later be cited / printed using the key
!> \par History
!>      08.2007 created [Joost VandeVondele]
!> \note
!>     - note that the ISI record is fixed format (line length limited and the
!>       first 3 characters can indicate record type)
!>     - please add DOI whenever available, this will result in a clickable
!>       link in the input reference manual.
! **************************************************************************************************
   SUBROUTINE add_all_references()

      CALL add_reference(key=Ceriotti2012, ISI_record=s2a( &
                         "AU Ceriotti, M", &
                         "   Manolopoulos, D", &
                         "TI Efficient First-Principles Calculation of the Quantum "// &
                         "Kinetic Energy and Momentum Distribution of Nuclei", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "PY 2012", &
                         "VL 109", &
                         "IS 10", &
                         "BP 100604", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.109.100604")

      CALL add_reference(key=Ceriotti2010, ISI_record=s2a( &
                         "AU Ceriotti, M", &
                         "   Parrinello, M", &
                         "   Markland, T", &
                         "   Manolopoulos, D", &
                         "TI Efficient stochastic thermostatting of path integral molecular dynamics", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "PY 2010", &
                         "VL 133", &
                         "IS 12", &
                         "BP 124104", &
                         "ER"), &
                         DOI="10.1063/1.3489925")

      CALL add_reference(key=Wellendorff2012, ISI_record=s2a( &
                         "AU Wellendorff, J", &
                         "   Lundgaard, K", &
                         "   Mogelhoj, A", &
                         "   Petzold, V", &
                         "   Landis, D", &
                         "   Norskov, J", &
                         "   Bligaard, T", &
                         "   Jacobsen, K", &
                         "TI Density functionals for surface science: Exchange-correlation "// &
                         "model development with Bayesian error estimation", &
                         "SO PHYSICAL REVIEW B", &
                         "PY 2012", &
                         "VL 85", &
                         "IS 23", &
                         "BP 235149", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.85.235149")

      CALL add_reference(key=Brelaz1979, ISI_record=s2a( &
                         "PT J", &
                         "AU Brelaz, D", &
                         "TI New methods to color the vertices of a graph", &
                         "SO COMMUNICATIONS OF THE ACM", &
                         "SN 0001-0782", &
                         "PY 1979", &
                         "VL 22", &
                         "IS 4", &
                         "BP 251", &
                         "EP 256", &
                         "UT WOS:A1979GR73200004", &
                         "ER"), &
                         DOI="10.1145/359094.359101")

      CALL add_reference(key=Bengtsson1999, ISI_record=s2a( &
                         "AU BENGTSSON, L", &
                         "TI DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PY 1999", &
                         "VL 59", &
                         "IS 19", &
                         "BP 12301", &
                         "EP 12304", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.59.12301")

      CALL add_reference(key=Foiles1986, ISI_record=s2a( &
                         "AU FOILES, SM", &
                         "   BASKES, MI", &
                         "   DAW, MS", &
                         "TI EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD,", &
                         "   PT, AND THEIR ALLOYS", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD JUN 15", &
                         "PY 1986", &
                         "VL 33", &
                         "IS 12", &
                         "PN Part 1", &
                         "BP 7983", &
                         "EP 7991", &
                         "UT ISI:A1986C899400011", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.33.7983")

      CALL add_reference(key=QUIP_ref, ISI_record=s2a( &
                         "AU QUIP", &
                         "TI libAtoms/QUIP libraries from http://www.libatoms.org, please cite", &
                         "   web site and references for appropriate potential invoked", &
                         "SO web site", &
                         "PY 2014", &
                         "ER"), &
                         DOI="")

      CALL add_reference(key=VandenCic2006, ISI_record=s2a( &
                         "AU Vanden-Eijnden, E", &
                         "   Ciccotti, G", &
                         "AF Vanden-Eijnden, Eric", &
                         "   Ciccotti, Giovanni", &
                         "TI Second-order integrators for Langevin equations with holonomic", &
                         "   constraints", &
                         "SO CHEMICAL PHYSICS LETTERS", &
                         "SN 0009-2614", &
                         "PD SEP 29", &
                         "PY 2006", &
                         "VL 429", &
                         "IS 1-3", &
                         "BP 310", &
                         "EP 316", &
                         "UT ISI:000241018800060", &
                         "ER"), &
                         DOI="10.1016/j.cplett.2006.07.086")

      CALL add_reference(key=Hu2007, ISI_record=s2a( &
                         "AU Hu, H", &
                         "   Lu, ZY", &
                         "   Elstner, M", &
                         "   Hermans, J", &
                         "   Yang, WT", &
                         "TI Simulating water with the self-consistent-charge density functional", &
                         "   tight binding method: From molecular clusters to the liquid state", &
                         "SO JOURNAL OF PHYSICAL CHEMISTRY A", &
                         "CT 232nd National Meeting of the American-Chemical-Society", &
                         "CY SEP 10-14, 2006", &
                         "CL San Francisco, CA", &
                         "SN 1089-5639", &
                         "PD JUL 5", &
                         "PY 2007", &
                         "VL 111", &
                         "IS 26", &
                         "BP 5685", &
                         "EP 5691", &
                         "UT ISI:000247573600013", &
                         "ER"), &
                         DOI="10.1021/jp070308d")

      CALL add_reference(key=Zhao1994, ISI_record=s2a( &
                         "AU ZHAO, QS", &
                         "   MORRISON, RC", &
                         "   PARR, RG", &
                         "TI From electron densities to Kohn-Sham kinetic energies, orbital energies,", &
                         "   exchange-correlation potentials, and exchange-correlation energies", &
                         "SO PHYSICAL REVIEW A", &
                         "SN 1050-2947", &
                         "PD SEP 1", &
                         "PY 1994", &
                         "VL 50", &
                         "IS 3", &
                         "BP 2138", &
                         "EP 2142", &
                         "UT WOS:A1994PG80900023", &
                         "ER"), &
                         DOI="10.1103/PhysRevA.50.2138")

      CALL add_reference(key=Tozer1996, ISI_record=s2a( &
                         "AU TOZER, DJ", &
                         "   INGAMELLS, VE", &
                         "   HANDY, NC", &
                         "TI EXCHANGE-CORRELATION POTENTIALS", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD NOV 22", &
                         "PY 1996", &
                         "VL 105", &
                         "IS 20", &
                         "BP 9200", &
                         "EP 9213", &
                         "UT WOS:A1996VV04900024", &
                         "ER"), &
                         DOI="10.1063/1.472753")

      CALL add_reference(key=Blochl1995, ISI_record=s2a( &
                         "AU BLOCHL, PE", &
                         "TI ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED", &
                         "   DENSITIES AND DERIVED ATOMIC POINT CHARGES", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD NOV 1", &
                         "PY 1995", &
                         "VL 103", &
                         "IS 17", &
                         "BP 7422", &
                         "EP 7428", &
                         "UT ISI:A1995TB63300019", &
                         "ER"), &
                         DOI="10.1063/1.470314")

      CALL add_reference(key=Laino2008, ISI_record=s2a( &
                         "AU Laino, T", &
                         "   Hutter, J", &
                         'TI Notes on "Ewald summation of electrostatic multipole interactions up to', &
                         '   quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]', &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD AUG 21", &
                         "PY 2008", &
                         "VL 129", &
                         "IS 7", &
                         "AR 074102", &
                         "UT ISI:000258643300004", &
                         "ER"), &
                         DOI="10.1063/1.2970887")

      CALL add_reference(key=E2002, ISI_record=s2a( &
                         "AU E, WN", &
                         "   Ren, WQ", &
                         "   Vanden-Eijnden, E", &
                         "TI String method for the study of rare events", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD AUG 1", &
                         "PY 2002", &
                         "VL 66", &
                         "IS 5", &
                         "AR 052301", &
                         "UT ISI:000177873000010", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.66.052301")

      CALL add_reference(key=Wales2004, ISI_record=s2a( &
                         "AU Trygubenko, SA", &
                         "   Wales, DJ", &
                         "TI A doubly nudged elastic band method for finding transition states", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD FEB 1", &
                         "PY 2004", &
                         "VL 120", &
                         "IS 5", &
                         "BP 2082", &
                         "EP 2094", &
                         "DI 10.1063/1.1636455", &
                         "UT ISI:000188498400003", &
                         "ER"), &
                         DOI="10.1063/1.1636455")

      CALL add_reference(key=Jonsson2000_2, ISI_record=s2a( &
                         "AU Henkelman, G", &
                         "   Uberuaga, BP", &
                         "   Jonsson, H", &
                         "TI A climbing image nudged elastic band method for finding saddle points", &
                         "   and minimum energy paths", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD DEC 8", &
                         "PY 2000", &
                         "VL 113", &
                         "IS 22", &
                         "BP 9901", &
                         "EP 9904", &
                         "UT ISI:000165584900005", &
                         "ER"), &
                         DOI="10.1063/1.1329672")

      CALL add_reference(key=Jonsson2000_1, ISI_record=s2a( &
                         "AU Henkelman, G", &
                         "   Jonsson, H", &
                         "TI Improved tangent estimate in the nudged elastic band method for finding", &
                         "   minimum energy paths and saddle points", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD DEC 8", &
                         "PY 2000", &
                         "VL 113", &
                         "IS 22", &
                         "BP 9978", &
                         "EP 9985", &
                         "UT ISI:000165584900014", &
                         "ER"), &
                         DOI="10.1063/1.1323224")

      CALL add_reference(key=Jonsson1998, ISI_record=s2a( &
                         "AU JONSSON, H", &
                         "   MILLS, G", &
                         "   JACOBSEN, K W", &
                         "TI Nudged elastic band method for finding minimum energy paths ", &
                         "   of transitions", &
                         "SO Classical and Quantum Dynamics in Condensed Phase Simulations", &
                         "PY 1998", &
                         "BP 385", &
                         "EP 404", &
                         "ER"), &
                         DOI="")

      CALL add_reference(key=Elber1987, ISI_record=s2a( &
                         "AU ELBER, R", &
                         "   KARPLUS, M", &
                         "TI A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES -", &
                         "   APPLICATION TO MYOGLOBIN", &
                         "SO CHEMICAL PHYSICS LETTERS", &
                         "SN 0009-2614", &
                         "PD SEP 4", &
                         "PY 1987", &
                         "VL 139", &
                         "IS 5", &
                         "BP 375", &
                         "EP 380", &
                         "UT ISI:A1987K321300001", &
                         "ER"), &
                         DOI="10.1016/0009-2614(87)80576-6")

      CALL add_reference(key=Weber2008, ISI_record=s2a( &
                         "AU Weber, V", &
                         "   VandeVondele, J", &
                         "   Hutter, J", &
                         "   Niklasson, AMN", &
                         "AF Weber, Valery", &
                         "   VandeVondele, Joost", &
                         "   Hutter, Juerg", &
                         "   Niklasson, Anders M. N.", &
                         "TI Direct energy functional minimization under orthogonality constraints", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD FEB 28", &
                         "PY 2008", &
                         "VL 128", &
                         "IS 8", &
                         "AR 084113", &
                         "DI ARTN 084113", &
                         "UT ISI:000254047200013", &
                         "ER"), &
                         DOI="10.1063/1.2841077")

      CALL add_reference(key=Stewart2007, ISI_record=s2a( &
                         "AU Stewart, JJP", &
                         "AF Stewart, James J. P.", &
                         "TI Optimization of parameters for semiempirical methods V: Modification of", &
                         "   NDDO approximations and application to 70 elements", &
                         "SO JOURNAL OF MOLECULAR MODELING", &
                         "SN 1610-2940", &
                         "PD DEC", &
                         "PY 2007", &
                         "VL 13", &
                         "IS 12", &
                         "BP 1173", &
                         "EP 1213", &
                         "UT ISI:000250308000001", &
                         "ER"), &
                         DOI="10.1007/s00894-007-0233-4")

      CALL add_reference(key=Repasky2002, ISI_record=s2a( &
                         "AU Repasky, MP", &
                         "   Chandrasekhar, J", &
                         "   Jorgensen, WL", &
                         "TI PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "PD DEC", &
                         "PY 2002", &
                         "VL 23", &
                         "IS 16", &
                         "BP 1601", &
                         "EP 1622", &
                         "UT ISI:000179022700011", &
                         "ER"), &
                         DOI="10.1002/jcc.10162")

      CALL add_reference(key=Thiel1992, ISI_record=s2a( &
                         "AU THIEL, W", &
                         "   VOITYUK, AA", &
                         "TI EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS", &
                         "   AND PRELIMINARY NUMERICAL RESULTS", &
                         "SO THEORETICA CHIMICA ACTA", &
                         "SN 0040-5744", &
                         "PD FEB", &
                         "PY 1992", &
                         "VL 81", &
                         "IS 6", &
                         "BP 391", &
                         "EP 404", &
                         "UT ISI:A1992HF04700004", &
                         "ER"), &
                         DOI="10.1007/BF01134863")

      CALL add_reference(key=Stewart1989, ISI_record=s2a( &
                         "AU STEWART, JJP", &
                         "TI OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "PD MAR", &
                         "PY 1989", &
                         "VL 10", &
                         "IS 2", &
                         "BP 209", &
                         "EP 220", &
                         "UT ISI:A1989T690100007", &
                         "ER"), &
                         DOI="10.1002/jcc.540100208")

      CALL add_reference(key=Rocha2006, ISI_record=s2a( &
                         "AU Rocha, GB", &
                         "   Freire, RO", &
                         "   Simas, AM", &
                         "   Stewart, JJP", &
                         "TI RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "PD JUL 30", &
                         "PY 2006", &
                         "VL 27", &
                         "IS 10", &
                         "BP 1101", &
                         "EP 1111", &
                         "UT ISI:000238158900007", &
                         "ER"), &
                         DOI="10.1002/jcc.20425")

      CALL add_reference(key=Dewar1985, ISI_record=s2a( &
                         "AU DEWAR, MJS", &
                         "   ZOEBISCH, EG", &
                         "   HEALY, EF", &
                         "   STEWART, JJP", &
                         "TI THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1", &
                         "   - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL", &
                         "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
                         "SN 0002-7863", &
                         "PY 1985", &
                         "VL 107", &
                         "IS 13", &
                         "BP 3902", &
                         "EP 3909", &
                         "UT ISI:A1985ALC3500024", &
                         "ER"), &
                         DOI="10.1021/ja00299a024")

      CALL add_reference(key=Dewar1977, ISI_record=s2a( &
                         "AU DEWAR, MJS", &
                         "   THIEL, W", &
                         "TI GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND", &
                         "   PARAMETERS", &
                         "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
                         "SN 0002-7863", &
                         "PY 1977", &
                         "VL 99", &
                         "IS 15", &
                         "BP 4899", &
                         "EP 4907", &
                         "UT ISI:A1977DN51700004", &
                         "ER"), &
                         DOI="10.1021/ja00457a004")

      CALL add_reference(key=Henkelman1999, ISI_record=s2a( &
                         "PT J", &
                         "AU Henkelman, G", &
                         "   Jonsson, H", &
                         "TI A dimer method for finding saddle points on high dimensional potential", &
                         "   surfaces using only first derivatives", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD OCT 15", &
                         "PY 1999", &
                         "VL 111", &
                         "IS 15", &
                         "BP 7010", &
                         "EP 7022", &
                         "UT ISI:000083051600040", &
                         "ER"), &
                         DOI="10.1063/1.480097")

      CALL add_reference(key=Aguado2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Aguado, A", &
                         "   Madden, PA", &
                         "TI Ewald summation of electrostatic multipole interactions up to the", &
                         "   quadrupolar level", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD OCT 8", &
                         "PY 2003", &
                         "VL 119", &
                         "IS 14", &
                         "BP 7471", &
                         "EP 7483", &
                         "UT ISI:000185575700055", &
                         "ER"), &
                         DOI="10.1063/1.1605941")

      CALL add_reference(key=Yamada2000, ISI_record=s2a( &
                         "PT J", &
                         "AU Yamada, K", &
                         "   Kurosaki, K", &
                         "   Uno, M", &
                         "   Yamanaka, S", &
                         "TI Evaluation of thermal properties of uranium dioxide by molecular", &
                         "   dynamics", &
                         "SO JOURNAL OF ALLOYS AND COMPOUNDS", &
                         "SN 0925-8388", &
                         "PD JUL 14", &
                         "PY 2000", &
                         "VL 307", &
                         "BP 10", &
                         "EP 16", &
                         "UT ISI:000088590900003", &
                         "ER"), &
                         DOI="10.1016/S0925-8388(00)00806-9")

      CALL add_reference(key=Tosi1964a, ISI_record=s2a( &
                         "PT J", &
                         "AU FUMI, FG", &
                         "   TOSI, MP", &
                         "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I.", &
                         "   HUGGINS-MAYER + PAULING FORMS", &
                         "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
                         "SN 0022-3697", &
                         "PY 1964", &
                         "VL 25", &
                         "IS 1", &
                         "BP 31", &
                         "EP 43", &
                         "UT ISI:A19646597B00004", &
                         "ER"), &
                         DOI="10.1016/0022-3697(64)90159-3")

      CALL add_reference(key=Tosi1964b, ISI_record=s2a( &
                         "PT J", &
                         "AU TOSI, MP", &
                         "   FUMI, FG", &
                         "TI IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2.", &
                         "   GENERALIZED", &
                         "SO JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", &
                         "SN 0022-3697", &
                         "PY 1964", &
                         "VL 25", &
                         "IS 1", &
                         "BP 45", &
                         "EP 52", &
                         "UT ISI:A19646597B00017", &
                         "ER"), &
                         DOI="10.1016/0022-3697(64)90160-X")

      CALL add_reference(key=Tersoff1988, ISI_record=s2a( &
                         "PT J", &
                         "AU TERSOFF, J", &
                         "TI EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC", &
                         "   PROPERTIES", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD NOV 15", &
                         "PY 1988", &
                         "VL 38", &
                         "IS 14", &
                         "BP 9902", &
                         "EP 9905", &
                         "UT ISI:A1988Q924400066", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.38.9902")

      CALL add_reference(key=Siepmann1995, ISI_record=s2a( &
                         "PT J", &
                         "AU SIEPMANN, JI", &
                         "   SPRIK, M   ", &
                         "TI INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON", &
                         "   WATER/ELECTRODE SYSTEMS", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JAN 1", &
                         "PY 1995", &
                         "VL 102", &
                         "IS 1", &
                         "BP 511", &
                         "EP 524", &
                         "UT ISI:A1995PZ71400055", &
                         "ER"), &
                         DOI="10.1063/1.469429")

      CALL add_reference(key=Bussi2007, ISI_record=s2a( &
                         "PT J", &
                         "AU Bussi, G", &
                         "   Donadio, D", &
                         "   Parrinello, M", &
                         "AF Bussi, Giovanni", &
                         "   Donadio, Davide", &
                         "   Parrinello, Michele", &
                         "TI Canonical sampling through velocity rescaling", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JAN 7", &
                         "PY 2007", &
                         "VL 126", &
                         "IS 1", &
                         "AR 014101", &
                         "DI ARTN 014101", &
                         "UT ISI:000243380000005", &
                         "ER"), &
                         DOI="10.1063/1.2408420")

      CALL add_reference(key=Nose1984a, ISI_record=s2a( &
                         "PT J", &
                         "AU NOSE, S", &
                         "TI A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS", &
                         "   METHODS", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PY 1984", &
                         "VL 81", &
                         "IS 1", &
                         "BP 511", &
                         "EP 519", &
                         "UT ISI:A1984TA66100062", &
                         "ER"), &
                         DOI="10.1063/1.447334")

      CALL add_reference(key=Nose1984b, ISI_record=s2a( &
                         "PT J", &
                         "AU NOSE, S", &
                         "TI A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE", &
                         "SO MOLECULAR PHYSICS", &
                         "LA English", &
                         "DT Article", &
                         "NR 17", &
                         "TC 1593", &
                         "PU TAYLOR & FRANCIS LTD", &
                         "PI LONDON", &
                         "PA ONE GUNDPOWDER SQUARE, LONDON, ENGLAND EC4A 3DE", &
                         "SN 0026-8976", &
                         "J9 MOL PHYS", &
                         "JI Mol. Phys.", &
                         "PY 1984", &
                         "VL 52", &
                         "IS 2", &
                         "BP 255", &
                         "EP 268", &
                         "PG 14", &
                         "SC Physics, Atomic, Molecular & Chemical", &
                         "GA SV647", &
                         "UT ISI:A1984SV64700001", &
                         "ER"), &
                         DOI="10.1080/00268978400101201")

      CALL add_reference(key=VandeVondele2005a, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Krack, M", &
                         "   Mohamed, F", &
                         "   Parrinello, M", &
                         "   Chassaing, T", &
                         "   Hutter, J", &
                         "TI QUICKSTEP: Fast and accurate density functional calculations using a", &
                         "   mixed Gaussian and plane waves approach", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "SN 0010-4655", &
                         "PD APR 15", &
                         "PY 2005", &
                         "VL 167", &
                         "IS 2", &
                         "BP 103", &
                         "EP 128", &
                         "UT ISI:000228421500005", &
                         "ER"), &
                         DOI="10.1016/j.cpc.2004.12.014")

      CALL add_reference(key=VandeVondele2003, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Hutter, J", &
                         "TI An efficient orbital transformation method for electronic structure", &
                         "   calculations", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD MAR 8", &
                         "PY 2003", &
                         "VL 118", &
                         "IS 10", &
                         "BP 4365", &
                         "EP 4369", &
                         "UT ISI:000181065800006", &
                         "ER"), &
                         DOI="10.1063/1.1543154")

      CALL add_reference(key=Laino2005, ISI_record=s2a( &
                         "PT J", &
                         "AU Laino, T", &
                         "   Mohamed, F", &
                         "   Laio, A", &
                         "   Parrinello, M", &
                         "TI An efficient real space multigrid QM/MM electrostatic coupling", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD NOV-DEC", &
                         "PY 2005", &
                         "VL 1", &
                         "IS 6", &
                         "BP 1176", &
                         "EP 1184", &
                         "UT ISI:000233260300012", &
                         "ER"), &
                         DOI="10.1021/ct050123f")

      CALL add_reference(key=Laino2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Laino, T", &
                         "   Mohamed, F", &
                         "   Laio, A", &
                         "   Parrinello, M", &
                         "AF Laino, Teodoro", &
                         "   Mohamed, Fawzi", &
                         "   Laio, Alessandro", &
                         "   Parrinello, Michele", &
                         "TI An efficient linear-scaling electrostatic coupling for treating", &
                         "   periodic boundary conditions in QM/MM simulations", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD SEP 12", &
                         "PY 2006", &
                         "VL 2", &
                         "IS 5", &
                         "BP 1370", &
                         "EP 1378", &
                         "UT ISI:000240437000015", &
                         "ER"), &
                         DOI="10.1021/ct6001169")

      CALL add_reference(key=Goedecker1996, ISI_record=s2a( &
                         "PT J", &
                         "AU Goedecker, S", &
                         "   Teter, M", &
                         "   Hutter, J", &
                         "TI Separable dual-space Gaussian pseudopotentials", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD JUL 15", &
                         "PY 1996", &
                         "VL 54", &
                         "IS 3", &
                         "BP 1703", &
                         "EP 1710", &
                         "UT ISI:A1996UZ86100053", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.54.1703")

      CALL add_reference(key=Hartwigsen1998, ISI_record=s2a( &
                         "PT J", &
                         "AU Hartwigsen, C", &
                         "   Goedecker, S", &
                         "   Hutter, J", &
                         "TI Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD AUG 15", &
                         "PY 1998", &
                         "VL 58", &
                         "IS 7", &
                         "BP 3641", &
                         "EP 3662", &
                         "UT ISI:000075616800043", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.58.3641")

      CALL add_reference(key=Krack2005, ISI_record=s2a( &
                         "PT J", &
                         "AU Krack, M", &
                         "TI Pseudopotentials for H to Kr optimized for gradient-corrected", &
                         "   exchange-correlation functionals", &
                         "SO THEORETICAL CHEMISTRY ACCOUNTS", &
                         "SN 1432-881X", &
                         "PD SEP", &
                         "PY 2005", &
                         "VL 114", &
                         "IS 1-3", &
                         "BP 145", &
                         "EP 152", &
                         "UT ISI:000232053800020", &
                         "ER"), &
                         DOI="10.1007/s00214-005-0655-y")

      CALL add_reference(key=Lippert1997, ISI_record=s2a( &
                         "PT J", &
                         "AU Lippert, G", &
                         "   Hutter, J", &
                         "   Parrinello, M", &
                         "TI A hybrid Gaussian and plane wave density functional scheme", &
                         "SO MOLECULAR PHYSICS", &
                         "SN 0026-8976", &
                         "PD OCT 20", &
                         "PY 1997", &
                         "VL 92", &
                         "IS 3", &
                         "BP 477", &
                         "EP 487", &
                         "UT ISI:A1997YC60700017", &
                         "ER"), &
                         DOI="10.1080/002689797170220")

      CALL add_reference(key=Lippert1999, ISI_record=s2a( &
                         "PT J", &
                         "AU Lippert, G", &
                         "   Hutter, J", &
                         "   Parrinello, M", &
                         "TI The Gaussian and augmented-plane-wave density functional method for ab", &
                         "   initio molecular dynamics simulations", &
                         "SO THEORETICAL CHEMISTRY ACCOUNTS", &
                         "SN 1432-881X", &
                         "PD DEC", &
                         "PY 1999", &
                         "VL 103", &
                         "IS 2", &
                         "BP 124", &
                         "EP 140", &
                         "UT ISI:000084308100005", &
                         "ER"), &
                         DOI="10.1007/s002140050523")

      CALL add_reference(key=Krack2002, ISI_record=s2a( &
                         "PT J", &
                         "AU Krack, M", &
                         "   Gambirasio, A", &
                         "   Parrinello, M", &
                         "TI Ab initio x-ray scattering of liquid water", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD NOV 22", &
                         "PY 2002", &
                         "VL 117", &
                         "IS 20", &
                         "BP 9409", &
                         "EP 9412", &
                         "UT ISI:000179042300036", &
                         "ER"), &
                         DOI="10.1063/1.1517040")

      CALL add_reference(key=Krack2000, ISI_record=s2a( &
                         "PT J", &
                         "AU Krack, M", &
                         "   Parrinello, M", &
                         "TI All-electron ab-initio molecular dynamics", &
                         "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
                         "SN 1463-9076", &
                         "PY 2000", &
                         "VL 2", &
                         "IS 10", &
                         "BP 2105", &
                         "EP 2112", &
                         "UT ISI:000086928000007", &
                         "ER"), &
                         DOI="10.1039/b001167n")

      CALL add_reference(key=Iannuzzi2007, ISI_record=s2a( &
                         "PT J", &
                         "AU Iannuzzi, M", &
                         "   Hutter, J", &
                         "AF Iannuzzi, Marcella", &
                         "   Hutter, Juerg", &
                         "TI Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
                         "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
                         "SN 1463-9076", &
                         "PY 2007", &
                         "VL 9", &
                         "IS 13", &
                         "BP 1599", &
                         "EP 1610", &
                         "UT ISI:000245633400008", &
                         "ER"), &
                         DOI="10.1039/b615522g")

      CALL add_reference(key=Iannuzzi2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Iannuzzi, M", &
                         "   Kirchner, B", &
                         "   Hutter, J", &
                         "TI Density functional embedding for molecular systems", &
                         "SO CHEMICAL PHYSICS LETTERS", &
                         "SN 0009-2614", &
                         "PD APR 3", &
                         "PY 2006", &
                         "VL 421", &
                         "IS 1-3", &
                         "BP 16", &
                         "EP 20", &
                         "UT ISI:000236662600004", &
                         "ER"), &
                         DOI="10.1016/j.cplett.2005.08.155")

      CALL add_reference(key=Iannuzzi2005, ISI_record=s2a( &
                         "PT J", &
                         "AU Iannuzzi, M", &
                         "   Chassaing, T", &
                         "   Wallman, T", &
                         "   Hutter, J", &
                         "TI Ground and excited state density functional calculations with the", &
                         "   Gaussian and augmented-plane-wave method", &
                         "SO CHIMIA", &
                         "SN 0009-4293", &
                         "PY 2005", &
                         "VL 59", &
                         "IS 7-8", &
                         "BP 499", &
                         "EP 503", &
                         "UT ISI:000231615300005", &
                         "ER"), &
                         DOI="10.2533/000942905777676164")

      CALL add_reference(key=Toukmaji1996, ISI_record=s2a( &
                         "PT J", &
                         "AU Toukmaji, AY", &
                         "   Board, JA", &
                         "TI Ewald summation techniques in perspective: A survey", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "SN 0010-4655", &
                         "PD JUN", &
                         "PY 1996", &
                         "VL 95", &
                         "IS 2-3", &
                         "BP 73", &
                         "EP 92", &
                         "UT ISI:A1996UQ97300001", &
                         "ER"), &
                         DOI="10.1016/0010-4655(96)00016-1")

      CALL add_reference(key=Martyna1999, ISI_record=s2a( &
                         "PT J", &
                         "AU Martyna, GJ", &
                         "   Tuckerman, ME", &
                         "TI A reciprocal space based method for treating long range interactions in", &
                         "   ab initio and force-field-based calculations in clusters", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD FEB 8", &
                         "PY 1999", &
                         "VL 110", &
                         "IS 6", &
                         "BP 2810", &
                         "EP 2821", &
                         "UT ISI:000078379800010", &
                         "ER"), &
                         DOI="10.1063/1.477923")

      CALL add_reference(key=VandeVondele2005b, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Sprik, M", &
                         "TI A molecular dynamics study of the hydroxyl radical in solution applying", &
                         "   self-interaction-corrected density functional methods", &
                         "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
                         "SN 1463-9076", &
                         "PY 2005", &
                         "VL 7", &
                         "IS 7", &
                         "BP 1363", &
                         "EP 1367", &
                         "UT ISI:000227707200005", &
                         "ER"), &
                         DOI="10.1039/b501603g")

      CALL add_reference(key=Perdew1981, ISI_record=s2a( &
                         "PT J", &
                         "AU PERDEW, JP", &
                         "   ZUNGER, A", &
                         "TI SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR", &
                         "   MANY-ELECTRON SYSTEMS", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PY 1981", &
                         "VL 23", &
                         "IS 10", &
                         "BP 5048", &
                         "EP 5079", &
                         "UT ISI:A1981LR24700023", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.23.5048")

      CALL add_reference(key=Avezac2005, ISI_record=s2a( &
                         "PT J", &
                         'AU d''Avezac, M', &
                         "   Calandra, M", &
                         "   Mauri, F", &
                         "TI Density functional theory description of hole-trapping in SiO2: A", &
                         "   self-interaction-corrected approach", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD MAY", &
                         "PY 2005", &
                         "VL 71", &
                         "IS 20", &
                         "AR 205210", &
                         "DI ARTN 205210", &
                         "UT ISI:000230244300043", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.71.205210")

      CALL add_reference(key=Zhechkov2005, ISI_record=s2a( &
                         "PT J", &
                         "AU Zhechkov, L", &
                         "   Heine, T", &
                         "   Patchkovskii, S", &
                         "   Seifert, G", &
                         "   Duarte, HA", &
                         "TI An efficient a Posteriori treatment for dispersion interaction in", &
                         "   density-functional-based tight binding", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD SEP-OCT", &
                         "PY 2005", &
                         "VL 1", &
                         "IS 5", &
                         "BP 841", &
                         "EP 847", &
                         "UT ISI:000231871500009", &
                         "ER"), &
                         DOI="10.1021/ct050065y")

      CALL add_reference(key=Elstner1998, ISI_record=s2a( &
                         "PT J", &
                         "AU Elstner, M", &
                         "   Porezag, D", &
                         "   Jungnickel, G", &
                         "   Elsner, J", &
                         "   Haugk, M", &
                         "   Frauenheim, T", &
                         "   Suhai, S", &
                         "   Seifert, G", &
                         "TI Self-consistent-charge density-functional tight-binding method for", &
                         "   simulations of complex materials properties", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD SEP 15", &
                         "PY 1998", &
                         "VL 58", &
                         "IS 11", &
                         "BP 7260", &
                         "EP 7268", &
                         "UT ISI:000076058800081", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.58.7260")

      CALL add_reference(key=Seifert1996, ISI_record=s2a( &
                         "PT J", &
                         "AU Seifert, G", &
                         "   Porezag, D", &
                         "   Frauenheim, T", &
                         "TI Calculations of molecules, clusters, and solids with a simplified", &
                         "   LCAO-DFT-LDA scheme", &
                         "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
                         "SN 0020-7608", &
                         "PD APR 15", &
                         "PY 1996", &
                         "VL 58", &
                         "IS 2", &
                         "BP 185", &
                         "EP 192", &
                         "UT ISI:A1996UB73600008", &
                         "ER"), &
                         DOI="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U")

      CALL add_reference(key=Porezag1995, ISI_record=s2a( &
                         "PT J", &
                         "AU POREZAG, D", &
                         "   FRAUENHEIM, T", &
                         "   KOHLER, T", &
                         "   SEIFERT, G", &
                         "   KASCHNER, R", &
                         "TI CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF", &
                         "   DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD MAY 15", &
                         "PY 1995", &
                         "VL 51", &
                         "IS 19", &
                         "BP 12947", &
                         "EP 12957", &
                         "UT ISI:A1995QZ16500002", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.51.12947")

      CALL add_reference(key=Frigo2005, ISI_record=s2a( &
                         "PT J", &
                         "AU Frigo, M", &
                         "   Johnson, SG", &
                         "TI The design and implementation of FFTW3", &
                         "SO PROCEEDINGS OF THE IEEE", &
                         "SN 0018-9219", &
                         "PD FEB", &
                         "PY 2005", &
                         "VL 93", &
                         "IS 2", &
                         "BP 216", &
                         "EP 231", &
                         "UT ISI:000226542300002", &
                         "ER"), &
                         DOI="10.1109/JPROC.2004.840301")

      CALL add_reference(key=Genovese2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Genovese, L", &
                         "   Deutsch, T", &
                         "   Neelov, A", &
                         "   Goedecker, S", &
                         "   Beylkin, G", &
                         "AF Genovese, Luigi", &
                         "   Deutsch, Thierry", &
                         "   Neelov, Alexey", &
                         "   Goedecker, Stefan", &
                         "   Beylkin, Gregory", &
                         "TI Efficient solution of Poisson's equation with free boundary conditions", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD AUG 21", &
                         "PY 2006", &
                         "VL 125", &
                         "IS 7", &
                         "AR 074105", &
                         "DI ARTN 074105", &
                         "UT ISI:000239914800005", &
                         "ER"), &
                         DOI="10.1063/1.2335442")

      CALL add_reference(key=Genovese2007, ISI_record=s2a( &
                         "PT J", &
                         "AU Genovese, L", &
                         "   Deutsch, T", &
                         "   Goedecker, S", &
                         "AF Genovese, Luigi", &
                         "   Deutsch, Thierry", &
                         "   Goedecker, Stefan", &
                         "TI Efficient and accurate three-dimensional Poisson solver for surface", &
                         "   problems", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD AUG 7", &
                         "PY 2007", &
                         "VL 127", &
                         "IS 5", &
                         "AR 054704", &
                         "DI ARTN 054704", &
                         "UT ISI:000248594200029", &
                         "ER"), &
                         DOI="10.1063/1.2754685")

      CALL add_reference(key=Minary2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Minary, P", &
                         "   Martyna, GJ", &
                         "   Tuckerman, ME", &
                         "TI Algorithms and novel applications based on the isokinetic ensemble. I.", &
                         "   Biophysical and path integral molecular dynamics", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD FEB 8", &
                         "PY 2003", &
                         "VL 118", &
                         "IS 6", &
                         "BP 2510", &
                         "EP 2526", &
                         "UT ISI:000180564800009", &
                         "ER"), &
                         DOI="10.1063/1.1534582")

      CALL add_reference(key=Evans1983, ISI_record=s2a( &
                         "PT J", &
                         "AU EVANS, DJ", &
                         "   HOOVER, WG", &
                         "   FAILOR, BH", &
                         "   MORAN, B", &
                         "   LADD, AJC", &
                         "TI NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST", &
                         "   CONSTRAINT", &
                         "SO PHYSICAL REVIEW A", &
                         "SN 1050-2947", &
                         "PY 1983", &
                         "VL 28", &
                         "IS 2", &
                         "BP 1016", &
                         "EP 1021", &
                         "UT ISI:A1983RB52800057", &
                         "ER"), &
                         DOI="10.1103/PhysRevA.28.1016")

      CALL add_reference(key=Byrd1995, ISI_record=s2a( &
                         "PT J", &
                         "TI A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION", &
                         "AU BYRD, RH", &
                         "   LU, PH", &
                         "   NOCEDAL, J", &
                         "   ZHU, CY", &
                         "SO SIAM JOURNAL ON SCIENTIFIC COMPUTING", &
                         "VL 16", &
                         "IS 5", &
                         "BP 1190", &
                         "EP 1208", &
                         "PY 1995", &
                         "TC 214", &
                         "UT WOS:A1995RR54100011", &
                         "ER"), &
                         DOI="10.1137/0916069")

      CALL add_reference(key=VandeVondele2007, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Hutter, J", &
                         "AF VandeVondele, Joost", &
                         "   Hutter, Juerg", &
                         "TI Gaussian basis sets for accurate calculations on molecular systems in", &
                         "   gas and condensed phases", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD SEP 21", &
                         "PY 2007", &
                         "VL 127", &
                         "IS 11", &
                         "AR 114105", &
                         "DI ARTN 114105", &
                         "UT ISI:000249667400011", &
                         "ER"), &
                         DOI="10.1063/1.2770708")

      CALL add_reference(key=Ortiz1994, ISI_record=s2a( &
                         "PT J", &
                         "AU ORTIZ, G", &
                         "   BALLONE, P", &
                         "TI CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND", &
                         "   MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD JUL 15", &
                         "PY 1994", &
                         "VL 50", &
                         "IS 3", &
                         "BP 1391", &
                         "EP 1405", &
                         "UT ISI:A1994NZ15300007", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.50.1391")

      CALL add_reference(key=Becke1988, ISI_record=s2a( &
                         "PT J", &
                         "AU BECKE, AD", &
                         "TI DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT", &
                         "   ASYMPTOTIC-BEHAVIOR", &
                         "SO PHYSICAL REVIEW A", &
                         "SN 1050-2947", &
                         "PD SEP 15", &
                         "PY 1988", &
                         "VL 38", &
                         "IS 6", &
                         "BP 3098", &
                         "EP 3100", &
                         "UT ISI:A1988Q146900044", &
                         "ER"), &
                         DOI="10.1103/PhysRevA.38.3098")

      CALL add_reference(key=Perdew1996, ISI_record=s2a( &
                         "PT J", &
                         "AU Perdew, JP", &
                         "   Burke, K", &
                         "   Ernzerhof, M", &
                         "TI Generalized gradient approximation made simple", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "PD OCT 28", &
                         "PY 1996", &
                         "VL 77", &
                         "IS 18", &
                         "BP 3865", &
                         "EP 3868", &
                         "UT ISI:A1996VP22500044", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.77.3865")

      CALL add_reference(key=Zhang1998, ISI_record=s2a( &
                         "PT J", &
                         "AU Zhang, YK", &
                         "   Yang, WT", &
                         "TI Comment on Generalized gradient approximation made simple", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "PD JAN 26", &
                         "PY 1998", &
                         "VL 80", &
                         "IS 4", &
                         "BP 890", &
                         "EP 890", &
                         "UT ISI:000071717100066", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.80.890")

      CALL add_reference(key=Perdew2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Perdew, JP", &
                         "   Ruzsinszky, A", &
                         "   Csonka, GI", &
                         "   Vydrov, OA", &
                         "   Scuseria, GE", &
                         "   Constantin, LA", &
                         "   Zhou, X", &
                         "   Burke, K", &
                         "TI Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN ", &
                         "PD APR 04", &
                         "PY 2008", &
                         "VL 100", &
                         "IS 13", &
                         "BP 136406", &
                         "EP 136409", &
                         "UT ", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.100.136406")

      CALL add_reference(key=Lee1988, ISI_record=s2a( &
                         "PT J", &
                         "AU LEE, CT", &
                         "   YANG, WT", &
                         "   PARR, RG", &
                         "TI DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A", &
                         "   FUNCTIONAL OF THE ELECTRON-DENSITY", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD JAN 15", &
                         "PY 1988", &
                         "VL 37", &
                         "IS 2", &
                         "BP 785", &
                         "EP 789", &
                         "UT ISI:A1988L976200011", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.37.785")

      CALL add_reference(key=Heyd2004, ISI_record=s2a( &
                         "PT J", &
                         "AU Heyd, J", &
                         "   Scuseria, GE", &
                         "TI Assessment and validation of a screened Coulomb hybrid density", &
                         "   functional", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD APR 22", &
                         "PY 2004", &
                         "VL 120", &
                         "IS 16", &
                         "BP 7274", &
                         "EP 7280", &
                         "UT ISI:000220676000005", &
                         "ER"), &
                         DOI="10.1063/1.1668634")

      CALL add_reference(key=Heyd2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Heyd, J", &
                         "   Scuseria, GE", &
                         "   Ernzerhof, M", &
                         "TI Hybrid functionals based on a screened Coulomb potential", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD MAY 8", &
                         "PY 2003", &
                         "VL 118", &
                         "IS 18", &
                         "BP 8207", &
                         "EP 8215", &
                         "UT ISI:000182454100010", &
                         "ER"), &
                         DOI="10.1063/1.1564060")

      CALL add_reference(key=Heyd2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Heyd, J", &
                         "   Scuseria, GE", &
                         "   Ernzerhof, M", &
                         "TI Hybrid functionals based on a screened Coulomb potential (vol 118, pg", &
                         "   8207, 2003)", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JUN 7", &
                         "PY 2006", &
                         "VL 124", &
                         "IS 21", &
                         "AR 219906", &
                         "DI ARTN 219906", &
                         "UT ISI:000238758700058", &
                         "ER"), &
                         DOI="10.1063/1.2204597")

      CALL add_reference(key=Vydrov2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Vydrov, OA", &
                         "   Heyd, J", &
                         "   Krukau, AV", &
                         "   Scuseria, GE", &
                         "AF Vydrov, Oleg A.", &
                         "   Heyd, Jochen", &
                         "   Krukau, Aliaksandr V.", &
                         "   Scuseria, Gustavo E.", &
                         "TI Importance of short-range versus long-range Hartree-Fock exchange for", &
                         "   the performance of hybrid density functionals", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD AUG 21", &
                         "PY 2006", &
                         "VL 125", &
                         "IS 7", &
                         "AR 074106", &
                         "DI ARTN 074106", &
                         "UT ISI:000239914800006", &
                         "ER"), &
                         DOI="10.1063/1.2244560")

      CALL add_reference(key=Vosko1980, ISI_record=s2a( &
                         "PT J", &
                         "AU VOSKO, SH", &
                         "   WILK, L", &
                         "   NUSAIR, M", &
                         "TI ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL", &
                         "   SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS", &
                         "SO CANADIAN JOURNAL OF PHYSICS", &
                         "SN 0008-4204", &
                         "PY 1980", &
                         "VL 58", &
                         "IS 8", &
                         "BP 1200", &
                         "EP 1211", &
                         "UT ISI:A1980KE76300015", &
                         "ER"), &
                         DOI="10.1139/p80-159") ! this doi should be correct later this week, but does not yet resolve

      CALL add_reference(key=Essmann1995, ISI_record=s2a( &
                         "PT J", &
                         "AU ESSMANN, U", &
                         "   PERERA, L", &
                         "   BERKOWITZ, ML", &
                         "   DARDEN, T", &
                         "   LEE, H", &
                         "   PEDERSEN, LG", &
                         "TI A SMOOTH PARTICLE MESH EWALD METHOD", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD NOV 15", &
                         "PY 1995", &
                         "VL 103", &
                         "IS 19", &
                         "BP 8577", &
                         "EP 8593", &
                         "UT ISI:A1995TE36400026", &
                         "ER"), &
                         DOI="10.1063/1.470117")

      CALL add_reference(key=Ewald1921, ISI_record=s2a( &
                         "PT J", &
                         "AU Ewald, PP", &
                         "TI Die Berechnung optischer und elektrostatischer Gitterpotentiale", &
                         "SO ANNALEN DER PHYSIK", &
                         "SN 0003-3804", &
                         "PD FEB", &
                         "PY 1921", &
                         "VL 369", &
                         "IS 3", &
                         "BP 253", &
                         "EP 287", &
                         "UT ISI:000201909400003", &
                         "ER"), &
                         DOI="10.1002/andp.19213690304")

      CALL add_reference(key=Darden1993, ISI_record=s2a( &
                         "PT J", &
                         "AU DARDEN, T", &
                         "   YORK, D", &
                         "   PEDERSEN, L", &
                         "TI PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JUN 15", &
                         "PY 1993", &
                         "VL 98", &
                         "IS 12", &
                         "BP 10089", &
                         "EP 10092", &
                         "UT ISI:A1993LG10100091", &
                         "ER"), &
                         DOI="10.1063/1.464397")

      CALL add_reference(key=Dudarev1997, ISI_record=s2a( &
                         "PT J", &
                         "AU Dudarev, SL", &
                         "   Manh, DN", &
                         "   Sutton, AP", &
                         "TI Effect of Mott-Hubbard correlations on the electronic", &
                         "   structure and structural stability of uranium dioxide", &
                         "SO PHILOSOPHICAL MAGAZINE B", &
                         "SN 0141-8637", &
                         "PD MAY", &
                         "PY 1997", &
                         "VL 75", &
                         "IS 5", &
                         "BP 613", &
                         "EP 628", &
                         "UT ISI:A1997WX94300001", &
                         "ER"), &
                         DOI="10.1080/13642819708202343")

      CALL add_reference(key=Dudarev1998, ISI_record=s2a( &
                         "PT J", &
                         "AU Dudarev, SL", &
                         "   Botton, GA", &
                         "   Savrasov, SY", &
                         "   Humphreys, CJ", &
                         "   Sutton, AP", &
                         "TI Electron-energy-loss spectra and the structural stability of", &
                         "   nickel oxide: An LSDA+U study", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PD JAN 15", &
                         "PY 1998", &
                         "VL 57", &
                         "IS 3", &
                         "BP 1505", &
                         "EP 1509", &
                         "UT ISI:000071716800040", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.57.1505")

      CALL add_reference(key=Hunt2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Hunt, P", &
                         "   Sprik, M", &
                         "   Vuilleumier, R", &
                         "TI Thermal versus electronic broadening in the density of states of liquid", &
                         "   water", &
                         "SO CHEMICAL PHYSICS LETTERS", &
                         "SN 0009-2614", &
                         "PD JUL 17", &
                         "PY 2003", &
                         "VL 376", &
                         "IS 1-2", &
                         "BP 68", &
                         "EP 74", &
                         "UT ISI:000184315600011", &
                         "ER"), &
                         DOI="10.1016/S0009-2614(03)00954-0")

      CALL add_reference(key=Guidon2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Guidon, M", &
                         "   Schiffmann, F", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Guidon, Manuel", &
                         "   Schiffmann, Florian", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Ab initio molecular dynamics using hybrid density functionals", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JUN 7", &
                         "PY 2008", &
                         "VL 128", &
                         "IS 21", &
                         "AR 214104", &
                         "DI ARTN 214104", &
                         "UT ISI:000256527500005", &
                         "ER"), &
                         DOI="10.1063/1.2931945")

      CALL add_reference(key=Stewart1982, ISI_record=s2a( &
                         "PT J", &
                         "AU Stewart, JJP", &
                         "   Csaszar, P", &
                         "   Pulay, P", &
                         "TI Fast semi-empirical calculations", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "PY 1982", &
                         "VL 3", &
                         "IS 2", &
                         "BP 227", &
                         "EP 228", &
                         "UT ISI:A1982NN22800013", &
                         "ER"), &
                         DOI="10.1002/jcc.540030214")

      CALL add_reference(key=Tao2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Tao, JM", &
                         "   Perdew, JP", &
                         "   Staroverov, VN", &
                         "   Scuseria, GE", &
                         "TI Climbing the density functional ladder: Nonempirical meta-generalized", &
                         "   gradient approximation designed for molecules and solids", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "PD OCT 3", &
                         "PY 2003", &
                         "VL 91", &
                         "IS 14", &
                         "AR 146401", &
                         "DI 10.1103/PhysRevLett.91.146401", &
                         "UT ISI:000185719500032", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.91.146401")

      CALL add_reference(key=VandeVondele2006, ISI_record=s2a( &
                         "PT C", &
                         "AU VandeVondele, J", &
                         "   Iannuzzi, M", &
                         "   Hutter, J", &
                         "ED Ferrario, M; Ciccotti, G; Binder, K", &
                         "TI Large scale condensed matter calculations using the gaussian and", &
                         "   augmented plane waves method", &
                         "SO Computer Simulations in Condensed Matter Systems: From Materials to", &
                         "   Chemical Biology, Vol 1", &
                         "SE LECTURE NOTES IN PHYSICS", &
                         "LA English", &
                         "DT Proceedings Paper", &
                         "CT Conference on Computer Simulations in Condensed Matter Systems", &
                         "CY JUL, 2005", &
                         "CL Erice, ITALY", &
                         "SP Ctr Sci Culture", &
                         "HO Ettore Majorana Fdn", &
                         "NR 35", &
                         "TC 2", &
                         "PU SPRINGER", &
                         "PI NEW YORK", &
                         "PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES", &
                         "SN 0075-8450", &
                         "BN 978-3-540-35270-9", &
                         "J9 LECT NOTES PHYS", &
                         "PY 2006", &
                         "VL 703", &
                         "BP 287", &
                         "EP 314", &
                         "DI 10.1007/3-540-35273-2_8", &
                         "PG 28", &
                         "SC Physics, Multidisciplinary", &
                         "GA BFQ13", &
                         "UT ISI:000243725000009", &
                         "ER"), &
                         DOI="10.1007/3-540-35273-2_8")

      CALL add_reference(key=Grimme2006, ISI_record=s2a( &
                         "PT J", &
                         "AU Grimme, S", &
                         "AF Grimme, Stefan", &
                         "TI Semiempirical GGA-type density functional constructed with a long-range", &
                         "   dispersion correction", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "PD NOV 30", &
                         "PY 2006", &
                         "VL 27", &
                         "IS 15", &
                         "BP 1787", &
                         "EP 1799", &
                         "DI 10.1002/jcc.20495", &
                         "UT ISI:000241477200003", &
                         "ER"), &
                         DOI="10.1002/jcc.20495")

      CALL add_reference(key=Grimme2010, ISI_record=s2a( &
                         "PT J", &
                         "AU Grimme, S", &
                         "   Antony, J", &
                         "   Ehrlich, S", &
                         "   Krieg, H", &
                         "AF Grimme, Stefan", &
                         "   Antony, Jens", &
                         "   Ehrlich, Stephan", &
                         "   Krieg, Helge", &
                         "TI A consistent and accurate ab initio parametrization of density", &
                         "   functional dispersion correction (DFT-D) for the 94 elements H-Pu", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD APR 21", &
                         "PY 2010", &
                         "VL 132", &
                         "IS 15", &
                         "AR 154104", &
                         "DI 10.1063/1.3382344", &
                         "UT ISI:000276971500005", &
                         "ER"), &
                         DOI="10.1063/1.3382344")

      CALL add_reference(key=Grimme2011, ISI_record=s2a( &
                         "PT J", &
                         "AU Grimme, S", &
                         "   Ehrlich, S", &
                         "   Goerigk, L", &
                         "AF Grimme, Stefan", &
                         "   Ehrlich, Stephan", &
                         "   Goerigk, Lars", &
                         "TI Effect of the damping function in dispersion corrected density functional theory", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "PY 2011", &
                         "VL 32", &
                         "BP 1456", &
                         "DI 10.1002/jcc.21759", &
                         "ER"), &
                         DOI="10.1002/jcc.21759")

      CALL add_reference(key=Branduardi2007, ISI_record=s2a( &
                         "PT J", &
                         "AU Branduardi, D", &
                         "   Gervasio, FL", &
                         "   Parrinello, M", &
                         "AF Branduardi, Davide", &
                         "   Gervasio, Francesco Luigi", &
                         "   Parrinello, Michele", &
                         "TI From A to B in free energy space", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD FEB 7", &
                         "PY 2007", &
                         "VL 126", &
                         "IS 5", &
                         "AR 054103", &
                         "DI 10.1063/1.2432340", &
                         "UT ISI:000244044600009", &
                         "ER"), &
                         DOI="10.1063/1.2432340")

      CALL add_reference(key=Schenter2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Chang, DT", &
                         "   Schenter, GK", &
                         "   Garrett, BC ", &
                         "TI Self-consistent polarization neglect of diatomic differential overlap: "// &
                         "Applications to water clusters", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD APR 28", &
                         "PY 2008", &
                         "VL 128", &
                         "IS 16", &
                         "AR 164111", &
                         "DI 10.1063/1.2905230", &
                         "ER"), &
                         DOI="10.1063/1.2905230")

      CALL add_reference(key=Proynov2007, ISI_record=s2a( &
                         "AU Proynov, E", &
                         "   Gan, Z", &
                         "   Kong, J", &
                         "AF Proynov, Emil", &
                         "   Gan, Zhenting", &
                         "   Kong, Jing", &
                         "TI Analytical representation of the Becke-Roussel exchange functional", &
                         "SO CHEMICAL PHYSICS LETTERS", &
                         "SN 0009-2614", &
                         "PD MAR 31", &
                         "PY 2008", &
                         "VL 455", &
                         "IS 1-3", &
                         "BP 103", &
                         "EP 109", &
                         "DI 10.1016/j.cplett.2008.02.039", &
                         "UT ISI:000254425400020", &
                         "ER"), &
                         DOI="10.1016/j.cplett.2008.02.039")

      CALL add_reference(key=BeckeRoussel1989, ISI_record=s2a( &
                         "AU BECKE, AD", &
                         "   ROUSSEL, MR", &
                         "TI EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL", &
                         "SO PHYSICAL REVIEW A", &
                         "DT Article", &
                         "RP BECKE, AD, QUEENS UNIV,DEPT CHEM,KINGSTON K7L 3N6,ONTARIO,CANADA.", &
                         "NR 17", &
                         "TC 114", &
                         "PU AMERICAN PHYSICAL SOC", &
                         "PI COLLEGE PK", &
                         "PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA", &
                         "SN 1050-2947", &
                         "J9 PHYS REV A", &
                         "JI Phys. Rev. A", &
                         "PD APR 15", &
                         "PY 1989", &
                         "VL 39", &
                         "IS 8", &
                         "BP 3761", &
                         "EP 3767", &
                         "PG 7", &
                         "SC Optics; Physics, Atomic, Molecular & Chemical", &
                         "GA U3175", &
                         "UT ISI:A1989U317500001", &
                         "ER"), &
                         DOI="10.1103/PhysRevA.39.3761")

      CALL add_reference(key=Becke1997, ISI_record=s2a( &
                         "AU Becke, AD", &
                         "PY 1997", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "TI Density-functional thermochemistry .", &
                         "   5. Systematic optimization of exchange-correlation functionals", &
                         "VL 107", &
                         "IS 20", &
                         "SP 8554", &
                         "EP 8560"), &
                         DOI="10.1063/1.475007")

      CALL add_reference(key=Ricci2003, ISI_record=s2a( &
                         "AU Ricci, A", &
                         "   Ciccotti, G", &
                         "TI Algorithms for Brownian dynamics", &
                         "SO MOLECULAR PHYSICS", &
                         "SN 0026-8976", &
                         "J9 MOL PHYS", &
                         "JI Mol. Phys.", &
                         "PD JUN 20", &
                         "PY 2003", &
                         "VL 101", &
                         "IS 12", &
                         "BP 1927", &
                         "EP 1931", &
                         "UT ISI:000184158800014", &
                         "ER"), &
                         DOI="10.1080/0026897031000108113")

      CALL add_reference(key=Kolafa2004, ISI_record=s2a( &
                         "AU Kolafa, J", &
                         "TI Time-reversible always stable predictor-corrector method for "// &
                         "molecular dynamics of polarizable molecules", &
                         "SO JOURNAL OF COMPUTATIONAL CHEMISTRY", &
                         "SN 0192-8651", &
                         "J9 J COMPUT CHEM", &
                         "JI J. Comput. Chem.", &
                         "PD FEB", &
                         "PY 2004", &
                         "VL 25", &
                         "IS 3", &
                         "BP 335", &
                         "EP 342", &
                         "UT ISI:000188245900004", &
                         "ER"), &
                         DOI="10.1002/jcc.10385")

      CALL add_reference(key=Kuhne2007, ISI_record=s2a( &
                         "AU Kuhne, TD", &
                         "   Krack, M", &
                         "   Mohamed, FR", &
                         "   Parrinello, M", &
                         "TI Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "J9 PHYS REV LETT", &
                         "JI Phys. Rev. Lett.", &
                         "PD FEB 9", &
                         "PY 2007", &
                         "VL 98", &
                         "IS 6", &
                         "AR 066401", &
                         "PG 4", &
                         "UT ISI:000244117400046", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.98.066401")

      CALL add_reference(key=Kunert2003, ISI_record=s2a( &
                         "AU Kunert, T", &
                         "   Schmidt, R", &
                         "TI Non-adiabatic quantum molecular dynamics: General formalism and case", &
                         "   study H-2(+) in strong laser fields", &
                         "SO EUROPEAN PHYSICAL JOURNAL D", &
                         "SN 1434-6060", &
                         "J9 EUR PHYS J D", &
                         "JI Eur. Phys. J. D", &
                         "PD JUL", &
                         "PY 2003", &
                         "VL 25", &
                         "IS 1", &
                         "PG 10", &
                         "UT ISI:000184771500002", &
                         "ER"), &
                         DOI="10.1140/epjd/e2003-00086-8")

      CALL add_reference(key=Ceriotti2009, ISI_record=s2a( &
                         "AU Ceriotti, M", &
                         "   Bussi, G", &
                         "   Parrinello, M", &
                         "TI Langevin equation with colored noise for constant-temperature molecular dynamics simulations", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "J9 PHYS REV LETT", &
                         "JI Phys. Rev. Lett.", &
                         "PD JAN 16", &
                         "PY 2009", &
                         "VL 102", &
                         "IS 2", &
                         "AR 020601", &
                         "PG 4", &
                         "UT ISI:000244117400046", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.102.020601")

      CALL add_reference(key=Ceriotti2009b, ISI_record=s2a( &
                         "AU Ceriotti, M", &
                         "   Bussi, G", &
                         "   Parrinello, M", &
                         "AF Ceriotti, Michele", &
                         "   Bussi, Giovanni", &
                         "   Parrinello, Michele", &
                         "TI Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "LA English", &
                         "J9 PHYS REV LETT", &
                         "JI Phys. Rev. Lett.", &
                         "PD JUL 17", &
                         "PY 2009", &
                         "VL 103", &
                         "IS 3", &
                         "AR 030603", &
                         "PG 4", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.103.030603")

      CALL add_reference(key=Guidon2009, ISI_record=s2a( &
                         "AU Guidon, M", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Guidon, Manuel", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using", &
                         "   Gaussian Basis Sets", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD NOV", &
                         "PY 2009", &
                         "VL 5", &
                         "IS 11", &
                         "BP 3010", &
                         "EP 3021", &
                         "DI 10.1021/ct900494g", &
                         "UT ISI:000271522500011", &
                         "ER"), &
                         DOI="10.1021/ct900494g")

      CALL add_reference(key=BarducBus2008, ISI_record=s2a( &
                         "AU Barducci, A", &
                         "   Bussi, G", &
                         "   Parrinello, M", &
                         "TI Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "J9 PHYS REV LETT", &
                         "JI Phys. Rev. Lett.", &
                         "PD JAN 18", &
                         "PY 2008", &
                         "VL 100", &
                         "IS 2", &
                         "AR 020603", &
                         "PG 4", &
                         "UT ISI:000252471200008", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.100.020603")

      CALL add_reference(key=Guidon2010, ISI_record=s2a( &
                         "AU Guidon, M", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Guidon, Manuel", &
                         "   Hutter, Jurg", &
                         "   VandeVondele, Joost", &
                         "TI Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "LA English", &
                         "DT Article", &
                         "NR 65", &
                         "TC 0", &
                         "PU AMER CHEMICAL SOC", &
                         "PI WASHINGTON", &
                         "PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA", &
                         "SN 1549-9618", &
                         "J9 J CHEM THEORY COMPUT", &
                         "JI J. Chem. Theory Comput.", &
                         "PD AUG", &
                         "PY 2010", &
                         "VL 6", &
                         "IS 8", &
                         "BP 2348", &
                         "EP 2364", &
                         "DI 10.1021/ct1002225", &
                         "PG 17", &
                         "SC Chemistry, Physical; Physics, Atomic, Molecular & Chemical", &
                         "GA 635NE", &
                         "UT ISI:000280661600009", &
                         "ER"), &
                         DOI="10.1021/ct1002225")

      CALL add_reference(key=Marques2012, ISI_record=s2a( &
                         "AU Marques, MAL", &
                         "   Oliveira, MJT", &
                         "   Burnus, T", &
                         "AF Marques, Miguel A. L.", &
                         "   Oliveira, Micael J. T.", &
                         "   Burnus, Tobias", &
                         "TI LIBXC: A library of exchange and correlation functionals for density", &
                         "   functional theory", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "SN 0010-4655", &
                         "PD OCT", &
                         "PY 2012", &
                         "VL 183", &
                         "IS 10", &
                         "BP 2272", &
                         "EP 2281", &
                         "DI 10.1016/j.cpc.2012.05.007", &
                         "UT WOS:000306771900024", &
                         "ER"), &
                         DOI="10.1016/j.cpc.2012.05.007")

      CALL add_reference(key=Jones2011, ISI_record=s2a( &
                         "AU Jones, Andrew", &
                         "   Leimkuhler, Ben", &
                         "TI Adaptive stochastic methods for sampling driven molecular systems", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "VL 135", &
                         "IS 8", &
                         "AR 084125", &
                         "DI 10.1063/1.3626941", &
                         "PD AUG 28", &
                         "PY 2011", &
                         "TC 0", &
                         "SN 0021-9606", &
                         "UT WOS:000294484700031", &
                         "ER"), &
                         DOI="10.1063/1.3626941")

      CALL add_reference(key=Bernstein2012, ISI_record=s2a( &
                         "AU Bernstein, Noam", &
                         "   Varnai, Csilla", &
                         "   Solt, Ivan", &
                         "   Winfield, Steven A", &
                         "   Payne, Mike C", &
                         "   Simon, Istvan", &
                         "   Fuxreiter, Monika", &
                         "   Csanyi, Gabor", &
                         "TI QM/MM simulation of liquid water with an adaptive quantum region", &
                         "SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS", &
                         "VL 14", &
                         "IS 2", &
                         "BP 646", &
                         "EP 656", &
                         "DI 10.1039/c1cp22600b", &
                         "PY 2012", &
                         "TC 0", &
                         "ZB 0", &
                         "Z8 0", &
                         "Z9 0", &
                         "SN 1463-9076", &
                         "UT WOS:000298552800027", &
                         "ER"), &
                         DOI="10.1039/c1cp22600b")

      CALL add_reference(key=Bernstein2009, ISI_record=s2a( &
                         "AU Bernstein, N", &
                         "   Kermode, J R", &
                         "   Csanyi, G", &
                         "TI Hybrid atomistic simulation methods for materials systems", &
                         "SO REPORTS ON PROGRESS IN PHYSICS", &
                         "VL 72", &
                         "IS 2", &
                         "AR 026501", &
                         "DI 10.1088/0034-4885/72/2/026501", &
                         "PD FEB 1", &
                         "PY 2009", &
                         "TC 25", &
                         "ZB 0", &
                         "Z8 0", &
                         "Z9 25", &
                         "SN 0034-4885", &
                         "UT WOS:000262785900001", &
                         "ER"), &
                         DOI="10.1088/0034-4885/72/2/026501")

      CALL add_reference(key=Dick1958, ISI_record=s2a( &
                         "PT J", &
                         "AU Dick, BG", &
                         "   Overhauser, AW", &
                         "TI Theory of the Dielectric Constants of Alkali Halide Crystals", &
                         "SO Phys. Rev.", &
                         "VL 112", &
                         "IS 1", &
                         "SP 90", &
                         "EP 103", &
                         "PD OCT 1", &
                         "PY 1958", &
                         "UR http://link.aps.org/doi/10.1103/PhysRev.112.90", &
                         "ER"), &
                         DOI="10.1103/PhysRev.112.90")

      CALL add_reference(key=Mitchell1993, ISI_record=s2a( &
                         "PT J", &
                         "AU Mitchell, PJ", &
                         "   Fincham D", &
                         "TI Shell model simulations by adiabatic dynamics", &
                         "SO J. Phys.: Condens. Matter", &
                         "VL 5", &
                         "IS 8", &
                         "SP 1031", &
                         "EP 1038", &
                         "PD FEB 22", &
                         "PY 1993", &
                         "UR http://stacks.iop.org/0953-8984/5/i=8/a=006", &
                         "ER"), &
                         DOI="10.1088/0953-8984/5/8/006")

      CALL add_reference(key=Devynck2012, ISI_record=s2a( &
                         "PT J", &
                         "AU Devynck, F", &
                         "   Iannuzzi, M", &
                         "   Krack, M", &
                         "AF Devynck, Fabien", &
                         "   Iannuzzi, Marcella", &
                         "   Krack, Matthias", &
                         "TI Frenkel pair recombinations in UO2: Importance of explicit description of", &
                         "   polarizability in core-shell molecular dynamics simulations", &
                         "SO Phys. Rev. B", &
                         "VL 85", &
                         "IS 18", &
                         "SP 184103", &
                         "EP", &
                         "PD MAY 15", &
                         "PY 2012", &
                         "UR http://link.aps.org/doi/10.1103/PhysRevB.85.184103", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.85.184103")

      CALL add_reference(key=VandeVondele2012, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Borstnik, U", &
                         "   Hutter, J", &
                         "AF VandeVondele, Joost", &
                         "   Borstnik, Urban", &
                         "   Hutter, Juerg", &
                         "TI Linear Scaling Self-Consistent Field Calculations with Millions of Atoms", &
                         "   in the Condensed Phase", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD OCT", &
                         "PY 2012", &
                         "VL 8", &
                         "IS 10", &
                         "BP 3565", &
                         "EP 3573", &
                         "DI 10.1021/ct200897x", &
                         "UT WOS:000309505600014", &
                         "ER"), &
                         DOI="10.1021/ct200897x")

      CALL add_reference(key=Niklasson2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Niklasson, AMN", &
                         "   Tymczak, CJ", &
                         "   Challacombe, M", &
                         "AF Niklasson, AMN", &
                         "   Tymczak, CJ", &
                         "   Challacombe, M", &
                         "TI Trace resetting density matrix purification in O(N)", &
                         "   self-consistent-field theory", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD MAY 15", &
                         "PY 2003", &
                         "VL 118", &
                         "IS 19", &
                         "BP 8611", &
                         "EP 8620", &
                         "DI 10.1063/1.1559913", &
                         "UT WOS:000182603000010", &
                         "ER"), &
                         DOI="10.1063/1.1559913")

      CALL add_reference(key=Shao2003, ISI_record=s2a( &
                         "PT J", &
                         "AU Shao, Y", &
                         "   Saravanan, C", &
                         "   Head-Gordon, M", &
                         "   White, CA", &
                         "AF Shao, Y", &
                         "   Saravanan, C", &
                         "   Head-Gordon, M", &
                         "   White, CA", &
                         "TI Curvy steps for density matrix-based energy minimization: Application to", &
                         "   large-scale self-consistent-field calculations", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "RI White, Christopher/B-7390-2009", &
                         "SN 0021-9606", &
                         "PD APR 8", &
                         "PY 2003", &
                         "VL 118", &
                         "IS 14", &
                         "BP 6144", &
                         "EP 6151", &
                         "DI 10.1063/1.1558476", &
                         "UT WOS:000181834900004", &
                         "ER"), &
                         DOI="10.1063/1.1558476")

      CALL add_reference(key=VandeVondele2002, ISI_record=s2a( &
                         "PT J", &
                         "AU VandeVondele, J", &
                         "   Rothlisberger, U", &
                         "AF VandeVondele, J", &
                         "   Rothlisberger, U", &
                         "TI Canonical adiabatic free energy sampling (CAFES): A novel method for the", &
                         "   exploration of free energy surfaces", &
                         "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
                         "SN 1520-6106", &
                         "PD JAN 10", &
                         "PY 2002", &
                         "VL 106", &
                         "IS 1", &
                         "BP 203", &
                         "EP 208", &
                         "DI 10.1021/jp013346k", &
                         "UT WOS:000173256700030", &
                         "ER"), &
                         DOI="10.1021/jp013346k")

      CALL add_reference(key=Dion2004, ISI_record=s2a( &
                         "PT J", &
                         "AU Dion, M", &
                         "   Rydberg, H", &
                         "   Schroder, E", &
                         "   Langreth, DC", &
                         "   Lundqvist, BI", &
                         "TI Van der Waals density functional for general geometries", &
                         "SO Phys. Rev. Lett.", &
                         "PD JUN 18", &
                         "PY 2004", &
                         "VL 92", &
                         "IS 24", &
                         "AR 246401", &
                         "UR http://prl.aps.org/abstract/PRL/v92/i24/e246401", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.92.246401")

      CALL add_reference(key=RomanPerez2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Roman-Perez, G", &
                         "   Soler, JM", &
                         "TI Efficient Implementation of a van der Waals Density Functional:", &
                         "   Application to Double-Wall Carbon Nanotubes", &
                         "SO Phys. Rev. Lett.", &
                         "PD AUG 28", &
                         "PY 2009", &
                         "VL 103", &
                         "IS 9", &
                         "AR 096102", &
                         "UR http://prl.aps.org/abstract/PRL/v103/i9/e096102", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.103.096102")

      CALL add_reference(key=DelBen2012, ISI_record=s2a( &
                         "PT J", &
                         "AU Del Ben, M", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Del Ben, Mauro", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:", &
                         "   An Efficient and Massively Parallel Gaussian and Plane Waves Approach", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD NOV", &
                         "PY 2012", &
                         "VL 8", &
                         "IS 11", &
                         "BP 4177", &
                         "EP 4188", &
                         "DI 10.1021/ct300531w", &
                         "UT WOS:000311191900019", &
                         "ER"), &
                         DOI="10.1021/ct300531w")

      CALL add_reference(key=Sabatini2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Sabatini, R", &
                         "   Gorni, T", &
                         "   de Gironcoli, S", &
                         "AF Sabatini, Riccardo", &
                         "   Gorni, Tommaso", &
                         "   de Gironcoli, Stefano", &
                         "TI Nonlocal van der Waals density functional made simple and efficient", &
                         "SO Phys. Rev. B", &
                         "PD JAN 15", &
                         "PY 2013", &
                         "VL 87", &
                         "DI 10.1103/PhysRevB.87.041108", &
                         "IS 4", &
                         "AR 041108(R)", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.87.041108")

      CALL add_reference(key=Walewski2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Walewski, L", &
                         "   Forbert, H", &
                         "   Marx, D", &
                         "AF Walewski, Lukasz", &
                         "   Forbert, Harald", &
                         "   Marx, Dominik", &
                         "TI Reactive path integral quantum simulations of molecules solvated in", &
                         "   superfluid helium", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "DE Cryochemistry; Superfluidity; Helium; Solvation; Path integrals", &
                         "NR 153", &
                         "SN 0010-4655", &
                         "PD MAR", &
                         "PY 2014", &
                         "VL 185", &
                         "IS 3", &
                         "BP 884", &
                         "EP 899", &
                         "DI 10.1016/j.cpc.2013.12.011", &
                         "UT WOS:000331919100022", &
                         "ER"), &
                         DOI="10.1016/j.cpc.2013.12.011")

      CALL add_reference(key=Delben2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Del Ben, M", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Del Ben, Mauro", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Electron Correlation in the Condensed Phase from a Resolution of", &
                         "   Identity Approach Based on the Gaussian and Plane Waves Scheme", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD JUN", &
                         "PY 2013", &
                         "VL 9", &
                         "IS 6", &
                         "BP 2654", &
                         "EP 2671", &
                         "DI 10.1021/ct4002202", &
                         "UT WOS:000320484500014", &
                         "ER"), &
                         DOI="10.1021/ct4002202")

      CALL add_reference(key=Kikuchi2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Kikuchi, Y", &
                         "   Imamura, Y", &
                         "   Nakai, H", &
                         "AF Kikuchi, Yasuaki", &
                         "   Imamura, Yutaka", &
                         "   Nakai, Hiromi", &
                         "TI One-Body Energy Decomposition Schemes Revisited: Assessment of", &
                         "   Mulliken-, Grid-, and Conventional Energy Density Analyses", &
                         "SO INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", &
                         "TC 3", &
                         "Z9 3", &
                         "SN 0020-7608", &
                         "PD SEP", &
                         "PY 2009", &
                         "VL 109", &
                         "IS 11", &
                         "BP 2464", &
                         "EP 2473", &
                         "DI 10.1002/qua.22017", &
                         "ER"), &
                         DOI="10.1002/qua.22017")

      CALL add_reference(key=Putrino2000, ISI_record=s2a( &
                         "PT J", &
                         "AU Putrino, A", &
                         "   Sebastiani, D", &
                         "   Parrinello, M", &
                         "AF Putrino, Anna", &
                         "   Sebastiani, Daniel", &
                         "   Parrinello, Michele", &
                         "TI Generalized Variational Density Functional Perturbation Theory", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD NOV", &
                         "PY 2000", &
                         "VL 113", &
                         "IS 17", &
                         "BP 7102", &
                         "EP 7109", &
                         "DI 10.1063/1.1312830", &
                         "ER"), &
                         DOI="10.1063/1.1312830")

      CALL add_reference(key=Tran2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Tran, F", &
                         "   Hutter, J", &
                         "AF Tran, Fabien", &
                         "   Hutter, Juerg", &
                         "TI Nonlocal van der Waals functionals: The case of rare-gas dimers and", &
                         "   solids", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "TC 2", &
                         "Z9 2", &
                         "SN 0021-9606", &
                         "PD MAY 28", &
                         "PY 2013", &
                         "VL 138", &
                         "IS 20", &
                         "AR 204103", &
                         "DI 10.1063/1.4807332", &
                         "UT WOS:000320131100005", &
                         "ER"), &
                         DOI="10.1063/1.4807332")

      CALL add_reference(key=Putrino2002, ISI_record=s2a( &
                         "PT J", &
                         "AU Putrino, A", &
                         "   Parrinello, M", &
                         "AF Putrino, Anna", &
                         "   Parrinello, Michele", &
                         "TI Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "PD APR 29", &
                         "PY 2002", &
                         "VL 88", &
                         "IS 17", &
                         "AR 176401", &
                         "DI 10.1103/PhysRevLett.88.176401", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.88.176401")

      CALL add_reference(key=Sebastiani2001, ISI_record=s2a( &
                         "PT J", &
                         "AU Sebastiani, D", &
                         "   Parrinello, M", &
                         "AF Sebastiani, Daniel", &
                         "   Parrinello, Michele", &
                         "TI A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", &
                         "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
                         "PD MAR", &
                         "PY 2001", &
                         "VL 105", &
                         "IS 10", &
                         "BP 1951", &
                         "EP 1958", &
                         "DI 10.1021/jp002807j", &
                         "ER"), &
                         DOI="10.1021/jp002807j")

      CALL add_reference(key=Weber2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Weber, V", &
                         "   Iannuzzi, M", &
                         "   Giani, S", &
                         "   Hutter, J", &
                         "   Declerck, R", &
                         "   Waroduier, M", &
                         "AF Weber, Valery", &
                         "   Iannuzzi, Marcella", &
                         "   Giani, Samuele", &
                         "   Hutter, Juerg", &
                         "   Declerck, Reinout", &
                         "   Waroduier, Michel", &
                         "TI Magnetic Linear Response Properties Calculations with the ", &
                         "   Gaussian and Augmanted-Plane-Wave Method", &
                         "SO THE JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD JUL 7", &
                         "PY 2009", &
                         "VL 131", &
                         "IS 1", &
                         "AR 014106", &
                         "DI 10.1063/1.3156803", &
                         "ER"), &
                         DOI="10.1063/1.3156803")

      CALL add_reference(key=Golze2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Golze, D", &
                         "   Iannuzzi, M", &
                         "   Nguyen, M-T", &
                         "   Passerone, D", &
                         "   Hutter, J", &
                         "AF Golze, Dorothea", &
                         "   Iannuzzi, Marcella", &
                         "   Nguyen, Manh-Thuong", &
                         "   Passerone, Daniele", &
                         "   Hutter, Juerg", &
                         "TI Simulation of Adsorption Processes at Metallic Interfaces:", &
                         "   An Image Charge Augmented QM/MM Approach", &
                         "SO Journal of Chemical Theory and Computation", &
                         "SN 1549-9618", &
                         "PD NOV 12", &
                         "PY 2013", &
                         "VL 9", &
                         "IS 11", &
                         "BP 5086", &
                         "EP 5097", &
                         "DI 10.1021/ct400698y", &
                         "ER"), &
                         DOI="10.1021/ct400698y")

      CALL add_reference(key=Golze2015, ISI_record=s2a( &
                         "PT J", &
                         "AU Golze, D", &
                         "   Hutter, J", &
                         "   Iannuzzi, M", &
                         "AF Golze, Dorothea", &
                         "   Hutter, Juerg", &
                         "   Iannuzzi, Marcella", &
                         "TI Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model", &
                         "   based on atomic charges derived for nano-structured substrates", &
                         "SO Physical Chemistry Chemical Physics", &
                         "SN 1463-9076", &
                         "PD JUN 14", &
                         "PY 2015", &
                         "VL 17", &
                         "IS 22", &
                         "BP 14307", &
                         "EP 14316", &
                         "DI 10.1039/C4CP04638B", &
                         "ER"), &
                         DOI="10.1039/C4CP04638B")

      CALL add_reference(key=Golze2017a, ISI_record=s2a( &
                         "PT J", &
                         "AU Golze, D", &
                         "   Benedikter, N", &
                         "   Iannuzzi, M", &
                         "   Wilhelm, J", &
                         "   Hutter, J", &
                         "AF Golze, Dorothea", &
                         "   Benedikter, Niels", &
                         "   Iannuzzi, Marcella", &
                         "   Wilhelm, Jan", &
                         "   Hutter, Juerg", &
                         "TI Fast evaluation of solid harmonic Gaussian integrals for local", &
                         "   resolution-of-the-identity methods and range-separated hybrid functionals", &
                         "SO The Journal of Chemical Physics", &
                         "SN 0021-9606", &
                         "PD JAN 17", &
                         "PY 2017", &
                         "VL 146", &
                         "IS 3", &
                         "AR 034105", &
                         "DI 10.1063/1.4973510", &
                         "ER"), &
                         DOI="10.1063/1.4973510")

      CALL add_reference(key=Golze2017b, ISI_record=s2a( &
                         "PT J", &
                         "AU Golze, D", &
                         "   Iannuzzi, M", &
                         "   Hutter, J", &
                         "AF Golze, Dorothea", &
                         "   Iannuzzi, Marcella", &
                         "   Hutter, Juerg", &
                         "TI Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves", &
                         "   Scheme for Large-Scale Density Functional Theory Simulations", &
                         "SO Journal of Chemical Theory and Computation", &
                         "SN 1549-9618", &
                         "PD MAY 17", &
                         "PY 2017", &
                         "VL 13", &
                         "IS 5", &
                         "BP 2202", &
                         "EP 2214", &
                         "DI 10.1021/acs.jctc.7b00148", &
                         "ER"), &
                         DOI="10.1021/acs.jctc.7b00148")

      CALL add_reference(key=Fattebert2002, ISI_record=s2a( &
                         "PT J", &
                         "AU Fattebert, JL", &
                         "   Gygi, F", &
                         "AF Fattebert, Jean-Luc", &
                         "   Gygi, Francois", &
                         "TI Density functional theory for efficient ab initio molecular dynamics", &
                         "   simulations in solution", &
                         "SO J. Comput. Chem.", &
                         "VL 23", &
                         "IS 6", &
                         "SP 662", &
                         "EP 666", &
                         "PD MAR 18", &
                         "PY 2002", &
                         "UR http://dx.doi.org/10.1002/jcc.10069", &
                         "ER"), &
                         DOI="10.1002/jcc.10069")

      CALL add_reference(key=Andreussi2012, ISI_record=s2a( &
                         "PT J", &
                         "AU Andreussi, O", &
                         "   Dabo, I", &
                         "   Marzari, N", &
                         "AF Andreussi, Oliviero", &
                         "   Dabo, Ismaila", &
                         "   Marzari, Nicola", &
                         "TI Revised self-consistent continuum solvation in electronic-structure calculations", &
                         "SO J. Chem. Phys.", &
                         "VL 136", &
                         "IS 6", &
                         "AR 064102", &
                         "PD FEB 8", &
                         "PY 2012", &
                         "UR http://dx.doi.org/10.1063/1.3676407", &
                         "ER"), &
                         DOI="10.1063/1.3676407")

      CALL add_reference(key=Tuckerman1992, ISI_record=s2a( &
                         "PT J", &
                         "AU TUCKERMAN, M", &
                         "   BERNE, BJ", &
                         "   MARTYNA, GJ", &
                         "AF TUCKERMAN, M", &
                         "   BERNE, BJ", &
                         "   MARTYNA, GJ", &
                         "TI REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD AUG 1", &
                         "PY 1992", &
                         "VL 97", &
                         "IS 3", &
                         "BP 1990", &
                         "EP 2001", &
                         "DI 10.1063/1.463137", &
                         "UT WOS:A1992JE89100044", &
                         "ER"), &
                         DOI="10.1063/1.463137")

      CALL add_reference(key=Goedecker2004, ISI_record=s2a( &
                         "PT J", &
                         "AU Goedecker, S", &
                         "AF Goedecker, Stefan", &
                         "TI Minima hopping: An efficient search method for the global minimum", &
                         "   of the potential energy surface of complex molecular systems", &
                         "SO Journal of Chemical Physics", &
                         "PY 2004", &
                         "VL 120", &
                         "IS 21", &
                         "BP 9911", &
                         "EP 9917", &
                         "DI 10.1063/1.1724816", &
                         "ER"), &
                         DOI="10.1063/1.1724816")

      CALL add_reference(key=Khaliullin2007, ISI_record=s2a( &
                         "PT J", &
                         "AU Khaliullin, RZ", &
                         "   Cobar, EA", &
                         "   Lochan, RC", &
                         "   Bell, AT", &
                         "   Head-Gordon, M", &
                         "AF Khaliullin, Rustam Z.", &
                         "   Cobar, Erika A.", &
                         "   Lochan, Rohini C.", &
                         "   Bell, Alexis T.", &
                         "   Head-Gordon, Martin", &
                         "TI Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals", &
                         "SO Journal of Physical Chemistry A", &
                         "PY 2007", &
                         "VL 111", &
                         "IS 36", &
                         "BP 8753", &
                         "EP 8765", &
                         "DI 10.1021/jp073685z", &
                         "ER"), &
                         DOI="10.1021/jp073685z")

      CALL add_reference(key=Khaliullin2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Khaliullin, RZ", &
                         "   Bell, AT", &
                         "   Head-Gordon, M", &
                         "AF Khaliullin, Rustam Z.", &
                         "   Bell, Alexis T.", &
                         "   Head-Gordon, Martin", &
                         "TI Analysis of charge transfer effects in molecular complexes "// &
                         "based on absolutely localized molecular orbitals", &
                         "SO Journal of Chemical Physics", &
                         "SN 0021-9606", &
                         "PY 2008", &
                         "VL 128", &
                         "IS 18", &
                         "AR 184112", &
                         "DI 10.1063/1.2912041", &
                         "ER"), &
                         DOI="10.1063/1.2912041")

      CALL add_reference(key=Khaliullin2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Khaliullin, RZ", &
                         "   VandeVondele, J", &
                         "   Hutter, J", &
                         "AF Khaliullin, Rustam Z.", &
                         "   VandeVondele, Joost", &
                         "   Hutter, Juerg", &
                         "TI Efficient Linear-Scaling Density Functional Theory for Molecular Systems", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD OCT", &
                         "PY 2013", &
                         "VL 9", &
                         "IS 10", &
                         "BP 4421", &
                         "EP 4427", &
                         "DI 10.1021/ct400595k", &
                         "UT WOS:000326355100014", &
                         "ER"), &
                         DOI="10.1021/ct400595k")

      CALL add_reference(key=Hutter2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Hutter, J", &
                         "   Iannuzzi, M", &
                         "   Schiffmann, F", &
                         "   VandeVondele, J", &
                         "AF Hutter, Juerg", &
                         "   Iannuzzi, Marcella", &
                         "   Schiffmann, Florian", &
                         "   VandeVondele, Joost", &
                         "TI CP2K: atomistic simulations of condensed matter systems", &
                         "SO WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE", &
                         "SN 1759-0876", &
                         "PD JAN", &
                         "PY 2014", &
                         "VL 4", &
                         "IS 1", &
                         "BP 15", &
                         "EP 25", &
                         "DI 10.1002/wcms.1159", &
                         "UT WOS:000328646100002", &
                         "ER"), &
                         DOI="10.1002/wcms.1159")

      CALL add_reference(key=Kantorovich2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Kantorovich, L", &
                         "AF Kantorovich, Lev", &
                         "TI Generalized Langevin equation for solids. I. ", &
                         "   Rigorous derivation and main properties", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD SEP", &
                         "PY 2008", &
                         "VL 78", &
                         "IS 9", &
                         "AR 094304", &
                         "DI 10.1103/PhysRevB.78.094304", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.78.094304")

      CALL add_reference(key=Kantorovich2008a, ISI_record=s2a( &
                         "PT J", &
                         "AU Kantorovich, L", &
                         "   Rompotis, N", &
                         "AF Kantorovich, Lev", &
                         "   Rompotis, N", &
                         "TI Generalized Langevin equation for solids. II. ", &
                         "   Stochastic boundary conditions for nonequilibrium molecular dynamics simulations", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD SEP", &
                         "PY 2008", &
                         "VL 78", &
                         "IS 9", &
                         "AR 094305", &
                         "DI 10.1103/PhysRevB.78.094305", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.78.094305")

      CALL add_reference(key=Niklasson2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Rubensson, E.", &
                         "AU Niklasson, A.", &
                         "TI Interior Eigenvalues from Density Matrix Expansions in Quantum", &
                         "    Mechanical Molecular Dynamics", &
                         "SO SIAM Journal on Scientific Computing", &
                         "PD MAR", &
                         "PY 2014", &
                         "VL 36", &
                         "IS 2", &
                         "BP B147", &
                         "EP B170", &
                         "DI 10.1137/130911585", &
                         "ER"), &
                         DOI="10.1137/130911585")

      CALL add_reference(key=Borstnik2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Borstnik, U", &
                         "   VandeVondele, J", &
                         "   Weber, V", &
                         "   Hutter, J", &
                         "AF Borstnik, Urban", &
                         "   VandeVondele, Joost", &
                         "   Weber, Valery", &
                         "   Hutter, Juerg", &
                         "TI Sparse matrix multiplication: The distributed block-compressed sparse", &
                         "   row library", &
                         "SO PARALLEL COMPUTING", &
                         "SN 0167-8191", &
                         "EI 1872-7336", &
                         "PD MAY", &
                         "PY 2014", &
                         "VL 40", &
                         "IS 5-6", &
                         "BP 47", &
                         "EP 58", &
                         "DI 10.1016/j.parco.2014.03.012", &
                         "UT WOS:000338614300001", &
                         "ER"), &
                         DOI="10.1016/j.parco.2014.03.012")

      CALL add_reference(key=Rayson2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Rayson, M. J.", &
                         "   Briddon, P. R.", &
                         "AF Rayson, Mark", &
                         "   Briddon, Patrick", &
                         "TI Highly efficient method for Kohn-Sham density functional", &
                         "   calculations of 500-10 000 atom systems ", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 1098-0121", &
                         "PD NOV", &
                         "PY 2009", &
                         "VL 80", &
                         "IS 20", &
                         "AR 205104", &
                         "DI 10.1103/PhysRevB.80.205104", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.80.205104")

      CALL add_reference(key=Merlot2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Merlot, P", &
                         "   Izsak, R", &
                         "   Borgo, A", &
                         "   Kjaergaard, T", &
                         "   Helgaker, T", &
                         "   Reine, S", &
                         "AF Merlot, Patrick", &
                         "   Izsak, Robert", &
                         "   Borgo, Alex", &
                         "   Kjaergaard, Thomas", &
                         "   Helgaker, Trygve", &
                         "   Reine, Simen", &
                         "TI Charge-constrained auxiliary-density-matrix methods for the", &
                         "   Hartree-Fock exchange contribution", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "PD SEP", &
                         "PY 2014", &
                         "VL 141", &
                         "IS 9", &
                         "AR 094104", &
                         "DI /10.1063/1.4894267", &
                         "ER"), &
                         DOI="10.1063/1.4894267")

      CALL add_reference(key=Lin2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Lin, L", &
                         "   Lu, JF", &
                         "   Ying, LX", &
                         "   Car, R", &
                         "   E, WN", &
                         "AF Lin, Lin", &
                         "   Lu, Jianfeng", &
                         "   Ying, Lexing", &
                         "   Car, Roberto", &
                         "   E, Weinan", &
                         "TI FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH", &
                         "   APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS", &
                         "SO COMMUNICATIONS IN MATHEMATICAL SCIENCES", &
                         "VL 7", &
                         "SN 1539-6746", &
                         "PD SEP", &
                         "PY 2009", &
                         "RI Lin, Lin/I-2726-2012", &
                         "OI Lin, Lin/0000-0001-7738-5947", &
                         "TC 20", &
                         "ZB 0", &
                         "Z8 3", &
                         "ZS 0", &
                         "Z9 21", &
                         "VL 7", &
                         "IS 3", &
                         "BP 755", &
                         "EP 777", &
                         "UT WOS:000271568500012", &
                         "ER"), &
                         DOI="10.4310/CMS.2009.v7.n3.a12")

      CALL add_reference(key=Lin2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Lin, Lin", &
                         "   Chen, Mohan", &
                         "   Yang, Chao", &
                         "   He, Lixin", &
                         "TI Accelerating atomic orbital-based electronic structure calculation via", &
                         "   pole expansion and selected inversion", &
                         "SO JOURNAL OF PHYSICS-CONDENSED MATTER", &
                         "VL 25", &
                         "IS 29", &
                         "AR 295501", &
                         "PD JUL 24 2013", &
                         "PY 2013", &
                         "TC 3", &
                         "ZB 1", &
                         "Z8 0", &
                         "ZS 0", &
                         "Z9 3", &
                         "SN 0953-8984", &
                         "UT WOS:000321219200006", &
                         "PM 23803312", &
                         "ER"), &
                         DOI="10.1088/0953-8984/25/29/295501")

      CALL add_reference(key=DelBen2015, ISI_record=s2a( &
                         "PT J", &
                         "AU Del Ben, M", &
                         "   Schuett, O", &
                         "   Wentz, T", &
                         "   Messmer, P", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Del Ben, Mauro", &
                         "   Schuett, Ole", &
                         "   Wentz, Tim", &
                         "   Messmer, Peter", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Enabling simulation at the fifth rung of DFT: Large scale RPA", &
                         "   calculations with excellent time to solution", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "SN 0010-4655", &
                         "EI 1879-2944", &
                         "PD FEB", &
                         "PY 2015", &
                         "VL 187", &
                         "BP 120", &
                         "EP 129", &
                         "DI 10.1016/j.cpc.2014.10.021", &
                         "UT WOS:000346954200014", &
                         "ER"), &
                         DOI="10.1016/j.cpc.2014.10.021")

      CALL add_reference(key=Souza2002, ISI_record=s2a( &
                         "PT J", &
                         "AU Souza, I", &
                         "   Iniguez, J", &
                         "   Vanderbilt, D", &
                         "TI First-principles approach to insulators in finite electric fields", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "IS 11", &
                         "AR 117602", &
                         "PD SEP", &
                         "PY 2002", &
                         "VL 89", &
                         "DI 10.1103/PhysRevLett.89.117602", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.89.117602")

      CALL add_reference(key=Umari2002, ISI_record=s2a( &
                         "PT J", &
                         "AU Umari, P", &
                         "   Pasquarello, A", &
                         "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "SN 0031-9007", &
                         "IS 15", &
                         "AR 157602", &
                         "PD OCT", &
                         "PY 2002", &
                         "VL 89", &
                         "DI 10.1103/PhysRevLett.89.157602", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.89.157602")

      CALL add_reference(key=Stengel2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Stengel, Massimiliano", &
                         "   Spaldin, Nicola A.", &
                         "   Vanderbilt, David", &
                         "TI Ab initio molecular dynamics in a finite homogeneous electric field", &
                         "TI Electric displacement as the fundamental variable in", &
                         "   electronic-structure calculations", &
                         "SO NATURE PHYSICS", &
                         "SN 1745-2473", &
                         "IS 4", &
                         "PD APR", &
                         "PY 2009", &
                         "VL 5", &
                         "BP 304", &
                         "EP 308", &
                         "DI 10.1038/NPHYS1185", &
                         "ER"), &
                         DOI="10.1038/NPHYS1185")

      CALL add_reference(key=Luber2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Luber, S", &
                         "   Iannuzzi, M", &
                         "   Hutter, J", &
                         "AF Luber, Sandra", &
                         "   Iannuzzi, Marcella", &
                         "   Hutter, Juerg", &
                         "TI Raman spectra from ab initio molecular dynamics and its application to", &
                         "   liquid S-methyloxirane", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "RI Hutter, Juerg/E-9244-2011", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD SEP 7", &
                         "PY 2014", &
                         "VL 141", &
                         "IS 9", &
                         "AR 094503", &
                         "DI 10.1063/1.4894425", &
                         "UT WOS:000342207400024", &
                         "PM 25194377", &
                         "ER"), &
                         DOI="10.1063/1.4894425")

      CALL add_reference(key=Berghold2011, ISI_record=s2a( &
                         "PT J", &
                         "AU Berghold, G", &
                         "   Parrinello, M", &
                         "   Hutter, J", &
                         "AF Berghold, Gerd", &
                         "   Parrinello, Michele", &
                         "   Hutter, Juerg", &
                         "TI Polarized atomic orbitals for linear scaling methods", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "RI Hutter, Juerg/E-9244-2011", &
                         "SN 0021-9606", &
                         "PD FEB 1", &
                         "PY 2002", &
                         "VL 116", &
                         "IS 5", &
                         "BP 1800", &
                         "EP 1810", &
                         "DI 10.1063/1.1431270", &
                         "UT WOS:000173418600007", &
                         "ER"), &
                         DOI="10.1063/1.1431270")

      CALL add_reference(key=DelBen2015b, ISI_record=s2a( &
                         "PT J", &
                         "AU Del Ben, M", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Del Ben, Mauro", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Forces and stress in second order Moller-Plesset perturbation theory for", &
                         "   condensed phase systems within the resolution-of-identity Gaussian and", &
                         "   plane waves approach", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD SEP 14", &
                         "PY 2015", &
                         "VL 143", &
                         "IS 10", &
                         "AR 102803", &
                         "DI 10.1063/1.4919238", &
                         "UT WOS:000361572900008", &
                         "PM 26373996", &
                         "ER"), &
                         DOI="10.1063/1.4919238")

      CALL add_reference(key=Campana2009, ISI_record=s2a( &
                         "PT J", &
                         "AU Campana, C", &
                         "   Mussard, B", &
                         "   Woo, T K", &
                         "AF Campana, Carlos", &
                         "   Mussard, Bastien", &
                         "   Woo, Tom K.", &
                         "TI Electrostatic Potential Derived Atomic Charges for ", &
                         "   Periodic Systems Using a Modified Error Functional", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "PD OCT 13", &
                         "PY 2009", &
                         "VL 5", &
                         "IS 10", &
                         "AR 2866", &
                         "DI 10.1021/ct9003405", &
                         "ER"), &
                         DOI="10.1021/ct9003405")

      CALL add_reference(key=Schiffmann2015, ISI_record=s2a( &
                         "PT J", &
                         "AU Schiffmann, F", &
                         "   VandeVondele, J", &
                         "AF Schiffmann, Florian", &
                         "   VandeVondele, Joost", &
                         "TI Efficient preconditioning of the electronic structure problem in large", &
                         "   scale ab initio molecular dynamics simulations", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "RI VandeVondele, Joost/L-6420-2013", &
                         "OI VandeVondele, Joost/0000-0002-0902-5111", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD JUN 28", &
                         "PY 2015", &
                         "VL 142", &
                         "IS 24", &
                         "AR 244117", &
                         "DI 10.1063/1.4922988", &
                         "UT WOS:000357615100021", &
                         "PM 26133420", &
                         "ER"), &
                         DOI="10.1063/1.4922988")

      CALL add_reference(key=Bruck2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Bruck, S", &
                         "   Calderara, M", &
                         "   Bani-Hashemian, MH", &
                         "   VandeVondele, J", &
                         "   Luisier, M", &
                         "AF Brueck, S.", &
                         "   Calderara, M.", &
                         "   Bani-Hashemian, M. H.", &
                         "   VandeVondele, J.", &
                         "   Luisier, M.", &
                         "GP IEEE", &
                         "TI Towards ab-initio simulations of nanowire field-effect transistors", &
                         "SO 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)", &
                         "CT International Workshop on Computational Electronics (IWCE)", &
                         "CY JUN 03-06, 2014", &
                         "CL Paris, FRANCE", &
                         "SP Inst Electronique Fondamentale, Ctr Natl Rech Sci, Univ Paris Sud,", &
                         "   Lab Excellence Nanosciences & Nanotechnologies, Nano K, Quantum Wise, IEEE France Sect", &
                         "RI VandeVondele, Joost/L-6420-2013", &
                         "OI VandeVondele, Joost/0000-0002-0902-5111", &
                         "BN 978-1-4799-5433-9", &
                         "PY 2014", &
                         "UT WOS:000345736700024", &
                         "ER"), &
                         DOI="10.1109/IWCE.2014.6865831")

      CALL add_reference(key=Rappe1992, ISI_record=s2a( &
                         "TY  JOUR", &
                         "AU Rappe, AK", &
                         "   Casewit, CJ", &
                         "   Colwell, KS", &
                         "   Goddard, WA", &
                         "   Skiff, WM", &
                         "AF Rappe, A. K.", &
                         "   Casewit, C. J.", &
                         "   Colwell, K. S.", &
                         "   Goddard, W. A.", &
                         "   Skiff, W. M.", &
                         "TI UFF, a full periodic table force field for molecular ", &
                         "   mechanics and molecular dynamics simulations", &
                         "SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", &
                         "SN 0002-7863", &
                         "VL 114", &
                         "IS 25", &
                         "BP 10024", &
                         "EP 10035", &
                         "PD DEC 1", &
                         "PY 1992", &
                         "DI 10.1021/ja00051a040", &
                         "ER"), &
                         DOI="10.1021/ja00051a040")

      CALL add_reference(key=Monkhorst1976, ISI_record=s2a( &
                         "PT J", &
                         "AU Monkhorst, HJ", &
                         "   Pack, JD", &
                         "AF Monkhorst, HJ", &
                         "   Pack, JD", &
                         "TI Special points for Brillouin-zone integrations", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "PY 1976", &
                         "VL 13", &
                         "IS 12", &
                         "BP 5188", &
                         "EP 5192", &
                         "DI 10.1103/PhysRevB.13.5188", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.13.5188")

      CALL add_reference(key=MacDonald1978, ISI_record=s2a( &
                         "PT J", &
                         "AU MacDonald, AH", &
                         "AF MacDonald, AH", &
                         "TI Comment on special points for Brillouin-zone integrations", &
                         "SO PHYSICAL REVIEW B", &
                         "SN 0163-1829", &
                         "J9 PHYS REV B", &
                         "JI Phys. Rev. B", &
                         "PY 1978", &
                         "VL 18", &
                         "IS 10", &
                         "BP 5897", &
                         "EP 5899", &
                         "DI 10.1103/PhysRevB.18.5897", &
                         "ER"), &
                         DOI="10.1103/PhysRevB.18.5897")

      CALL add_reference(key=Gilbert2008, ISI_record=s2a( &
                         "PT J", &
                         "AU Gilbert, ATB", &
                         "   Besley, NA", &
                         "   Gill, PMW", &
                         "AF Gilbert, Andrew T. B.", &
                         "   Besley, Nicholas A.", &
                         "   Gill, Peter M. W.", &
                         "TI Self-consistent field calculations of excited states", &
                         "   using the maximum overlap method (MOM)", &
                         "SO THE JOURNAL OF PHYSICAL CHEMISTRY A", &
                         "PD AUG 26", &
                         "PY 2008", &
                         "VL 112", &
                         "BP 13164", &
                         "EP 13171", &
                         "DI 10.1021/jp801738f", &
                         "ER"), &
                         DOI="10.1021/jp801738f")

      CALL add_reference(key=Schonherr2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Schonherr, M", &
                         "   Slater, B", &
                         "   Hutter, J", &
                         "   VandeVondele, J", &
                         "AF Schoenherr, Mandes", &
                         "   Slater, Ben", &
                         "   Hutter, Juerg", &
                         "   VandeVondele, Joost", &
                         "TI Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and", &
                         "   an Assessment of Density Functional Theory", &
                         "SO JOURNAL OF PHYSICAL CHEMISTRY B", &
                         "RI Hutter, Juerg/E-9244-2011; VandeVondele, Joost/L-6420-2013", &
                         "OI VandeVondele, Joost/0000-0002-0902-5111", &
                         "SN 1520-6106", &
                         "PD JAN 16", &
                         "PY 2014", &
                         "VL 118", &
                         "IS 2", &
                         "BP 590", &
                         "EP 596", &
                         "DI 10.1021/jp4103355", &
                         "UT WOS:000330017900021", &
                         "PM 24392971", &
                         "ER"), &
                         DOI="10.1021/jp4103355")

      CALL add_reference(key=Ceriotti2014, ISI_record=s2a( &
                         "PT J", &
                         "AU Ceriotti, M", &
                         "   More, J", &
                         "   Manolopoulos, DE", &
                         "AF Ceriotti, Michele", &
                         "   More, Joshua", &
                         "   Manolopoulos, David E.", &
                         "TI i-PI: A Python interface for ab initio path integral molecular dynamics", &
                         "   simulations", &
                         "SO COMPUTER PHYSICS COMMUNICATIONS", &
                         "RI Ceriotti, Michele/C-2393-2009", &
                         "OI Ceriotti, Michele/0000-0003-2571-2832", &
                         "SN 0010-4655", &
                         "EI 1879-2944", &
                         "PD MAR", &
                         "PY 2014", &
                         "VL 185", &
                         "IS 3", &
                         "BP 1019", &
                         "EP 1026", &
                         "DI 10.1016/j.cpc.2013.10.027", &
                         "UT WOS:000331919100033", &
                         "ER"), &
                         DOI="10.1016/j.cpc.2013.10.027")

      CALL add_reference(key=BaniHashemian2016, ISI_record=s2a( &
                         "PT J", &
                         "AU Bani-Hashemian, MH", &
                         "   Bruck, S", &
                         "   Luisier, M", &
                         "   VandeVondele, J", &
                         "AF Bani-Hashemian, Mohammad Hossein", &
                         "   Brueck, Sascha", &
                         "   Luisier, Mathieu", &
                         "   VandeVondele, Joost", &
                         "TI A generalized Poisson solver for first-principles device simulations", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD JAN 28", &
                         "PY 2016", &
                         "VL 144", &
                         "IS 4", &
                         "AR 044113", &
                         "DI 10.1063/1.4940796", &
                         "UT WOS:000369893100016", &
                         "PM 26827208", &
                         "ER"), &
                         DOI="10.1063/1.4940796")

      CALL add_reference(key=Kapil2016, ISI_record=s2a( &
                         "PT J", &
                         "AU Kapil, V", &
                         "   VandeVondele, J", &
                         "   Ceriotti, M", &
                         "AF Kapil, V.", &
                         "   VandeVondele, J.", &
                         "   Ceriotti, M.", &
                         "TI Accurate molecular dynamics and nuclear quantum effects at low cost by", &
                         "   multiple steps in real and imaginary time: Using density functional", &
                         "   theory to accelerate wavefunction methods", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD FEB 7", &
                         "PY 2016", &
                         "VL 144", &
                         "IS 5", &
                         "AR 054111", &
                         "DI 10.1063/1.4941091", &
                         "UT WOS:000369893900013", &
                         "PM 26851912", &
                         "ER"), &
                         DOI="10.1063/1.4941091")

      CALL add_reference(key=Heinzmann1976, ISI_record=s2a( &
                         "AU Heinzmann, R", &
                         "   Ahlrichs, R", &
                         "TI Population analysis based on occupation numbers of modified atomic orbitals (MAOs)", &
                         "SO Theoret. Chim. Acta", &
                         "PY 1976", &
                         "VL 42", &
                         "IS 1", &
                         "BP 33", &
                         "EP 45", &
                         "ER"), &
                         DOI="10.1007/BF00548289")

      CALL add_reference(key=Ehrhardt1985, ISI_record=s2a( &
                         "AU Ehrhardt, C", &
                         "   Ahlrichs, R", &
                         "TI Population analysis based on occupation numbers II. ", &
                         "   Relationship between shared electron numbers and bond energies and", &
                         "   characterization of hypervalent contributions", &
                         "SO Theoret. Chim. Acta", &
                         "PY 1985", &
                         "VL 68", &
                         "IS 3", &
                         "BP 231", &
                         "EP 245", &
                         "ER"), &
                         DOI="10.1007/BF00526774")

      CALL add_reference(key=Rybkin2016, ISI_record=s2a( &
                         "AU Rybkin, VV", &
                         "   VandeVondele, J", &
                         "AF Rybkin, Vladimir V.", &
                         "   VandeVondele, Joost", &
                         "TI Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the", &
                         "   Condensed Phase: From Molecular Radicals to F-Centers in Solids", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "EI 1549-9626", &
                         "PD MAY", &
                         "PY 2016", &
                         "VL 12", &
                         "IS 5", &
                         "BP 2214", &
                         "EP 2223", &
                         "DI 10.1021/acs.jctc.6b00015", &
                         "UT WOS:000375810000010", &
                         "ER"), &
                         DOI="10.1021/acs.jctc.6b00015")

      CALL add_reference(key=West2006, ISI_record=s2a( &
                         "AU West, D", &
                         "   Estreicher, S. K.", &
                         "TI First-Principles Calculations of Vibrational Lifetimes ", &
                         "   and Decay Channels: Hydrogen-Related Modes in Si", &
                         "SO PHYSICAL REVIEW LETTERS", &
                         "PY 2006", &
                         "VL 96", &
                         "IS 11", &
                         "AR 115504", &
                         "DI 10.1103/PhysRevLett.96.115504", &
                         "ER"), &
                         DOI="10.1103/PhysRevLett.96.115504")

      CALL add_reference(key=Bates2013, ISI_record=s2a( &
                         "PT J", &
                         "AU Bates, JE", &
                         "Furche, F", &
                         "AF Bates, Jefferson E.", &
                         "Furche, Filipp", &
                         "TI Communication: Random phase approximation renormalized many-body", &
                         "   perturbation theory", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "RI Furche, Filipp/G-2020-2011", &
                         "TC 19", &
                         "Z9 19", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD NOV 7", &
                         "PY 2013", &
                         "VL 139", &
                         "IS 17", &
                         "AR 171103", &
                         "DI 10.1063/1.4827254", &
                         "UT WOS:000326922300003", &
                         "PM 24206280", &
                         "ER"), &
                         DOI="10.1063/1.4827254")

      CALL add_reference(key=Andermatt2016, ISI_record=s2a( &
                         "PT J", &
                         "AU Andermatt, S", &
                         "   Cha, J", &
                         "   Schiffmann, F", &
                         "   VandeVondele, J", &
                         "AF Andermatt, Samuel", &
                         "   Cha, Jinwoong", &
                         "   Schiffmann, Florian", &
                         "   VandeVondele, Joost", &
                         "TI Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and", &
                         "   Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in", &
                         "   Solution", &
                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
                         "SN 1549-9618", &
                         "EI 1549-9626", &
                         "PD JUL", &
                         "PY 2016", &
                         "VL 12", &
                         "IS 7", &
                         "BP 3214", &
                         "EP 3227", &
                         "DI 10.1021/acs.jctc.6b00398", &
                         "UT WOS:000379703800020", &
                         "PM 27244103", &
                         "ER"), &
                         DOI="10.1021/acs.jctc.6b00398")

      CALL add_reference(key=Zhu2016, ISI_record=s2a( &
                         "PT J", &
                         "AU Zhu, L", &
                         "   Amsler, M", &
                         "   Fuhrer, T", &
                         "   Schaefer, B", &
                         "   Faraji, S", &
                         "   Rostami, S", &
                         "   Ghasemi, SA", &
                         "   Sadeghi, A", &
                         "   Grauzinyte, M", &
                         "   Wolverton, C", &
                         "   Goedecker, S", &
                         "AF Zhu, Li", &
                         "   Amsler, Maximilian", &
                         "   Fuhrer, Tobias", &
                         "   Schaefer, Bastian", &
                         "   Faraji, Somayeh", &
                         "   Rostami, Samare", &
                         "   Ghasemi, S. Alireza", &
                         "   Sadeghi, Ali", &
                         "   Grauzinyte, Migle", &
                         "   Wolverton, Chris", &
                         "   Goedecker, Stefan", &
                         "TI A fingerprint based metric for measuring similarities of crystalline", &
                         "   structures", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD JAN 21", &
                         "PY 2016", &
                         "VL 144", &
                         "IS 3", &
                         "AR 034203", &
                         "DI 10.1063/1.4940026", &
                         "UT WOS:000368619100017", &
                         "PM 26801027", &
                         "ER"), &
                         DOI="10.1063/1.4940026")

      CALL add_reference(key=Schuett2016, ISI_record=s2a( &
                         "TY CHAP", &
                         "TI GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory", &
                         "AU Schuett, Ole", &
                         "AU Messmer, Peter", &
                         "AU Hutter, Juerg", &
                         "AU VandeVondele, Joost", &
                         "VL John Wiley & Sons, Ltd", &
                         "SN 9781118670712", &
                         "UR http://dx.doi.org/10.1002/9781118670712.ch8", &
                         "DO 10.1002/9781118670712.ch8", &
                         "BP 173", &
                         "EP 190", &
                         "SO Electronic Structure Calculations on Graphics Processing Units", &
                         "PY 2016", &
                         "ER "), &
                         DOI="10.1002/9781118670712.ch8")

      CALL add_reference(key=Lu2004, ISI_record=s2a( &
                         "PT J", &
                         "AU Lu, WC", &
                         "   Wang, CZ", &
                         "   Schmidt, MW", &
                         "   Bytautas, L", &
                         "   Ho, KM", &
                         "   Ruedenberg, K", &
                         "AF Lu, WC", &
                         "   Wang, CZ", &
                         "   Schmidt, MW", &
                         "   Bytautas, L", &
                         "   Ho, KM", &
                         "   Ruedenberg, K", &
                         "TI Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio", &
                         "   optimized molecular orbitals in terms of deformed atomic minimal-basis", &
                         "   orbitals", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "SN 0021-9606", &
                         "EI 1089-7690", &
                         "PD FEB 8", &
                         "VL 120", &
                         "IS 6", &
                         "BP 2629", &
                         "EP 2637", &
                         "PY 2004"), &
                         DOI="10.1063/1.1638731")
      CALL add_reference(key=Migliore2009, ISI_record=s2a( &
                         "AU Migliore, A", &
                         "TI Full-electron calculation of effective electronic couplings and", &
                         " excitation energies of charge transfer states: Application to hole", &
                         " transfer in DNA pi-stacks", &
                         "SO The Journal of Chemical Physics", &
                         "PY 2009", &
                         "VL 131", &
                         "IS 11", &
                         "ER"), &
                         DOI="10.1063/1.3232007")

      CALL add_reference(key=Mavros2015, ISI_record=s2a( &
                         "AU Mavros, MG", &
                         "    Van Voorhis, T", &
                         "TI Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", &
                         "SO The Journal of Chemical Physics", &
                         "PY 2015", &
                         "VL 143", &
                         "IS 23", &
                         "ER"), &
                         DOI="10.1063/1.4938103")

      CALL add_reference(key=Becke1988b, ISI_record=s2a( &
                         "AU Becke, AD", &
                         "TI A multicenter numerical integration scheme for polyatomic molecules", &
                         "SO JOURNAL OF CHEMICAL PHYSICS", &
                         "PY 1988", &
                         "BP 2547", &
                         "EP 2553", &
                         "VL 88", &
                         "IS 4", &
                         "ER"), &
                         DOI="10.1063/1.454033")

      CALL add_reference(key=Holmberg2017, ISI_record=s2a( &
                         "AU Holmberg, N", &
                         "   Laasonen, K", &
                         "TI Efficient Constrained Density Functional Theory Implementation for Simulation of", &
                         "   Condensed Phase Electron Transfer Reactions", &
                         "SO Journal of Chemical Theory and Computation", &
                         "PY 2017", &
                         "VL 13", &
                         "IS 2", &
                         "ER"), &
                         DOI="10.1021/acs.jctc.6b01085")

      CALL add_reference(key=Marek2014, ISI_record=s2a( &
                         "AU Marek, A", &
                         "   Blum, V", &
                         "   Johanni, R", &
                         "   Havu, V", &
                         "   Lang, B", &
                         "   Auckenthaler, T", &
                         "   Heinecke, A", &
                         "   Bungartz, H", &
                         "   Lederer, H", &
                         "TI The ELPA library: scalable parallel eigenvalue solutions for electronic structure ", &
                         "   theory and computational science", &
                         "SO Journal of Physics: Condensed Matter", &
                         "PY 2014", &
                         "VL 26", &
                         "IS 21", &
                         "ER"), &
                         DOI="10.1088/0953-8984/26/21/213201")

      CALL add_reference(key=VanVoorhis2015, ISI_record=s2a( &
                         "AU VanVoorhis, T", &
                         "   Welborn, M", &
                         "   Chen, J", &
                         "   Wang, L", &
                         "TI Why many semiempirical molecular orbital", &
                         "   fail for liquid water and how to fix them", &
                         "SO Journal of Computational Chemistry", &
                         "PY 2015", &
                         "VL 36", &
                         "IS 12", &
                         "ER"), &
                         DOI="10.1002/jcc.23887")

   END SUBROUTINE add_all_references

END MODULE bibliography
