bibliography.F

!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \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.
!>
!>      add references here as 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
!> \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 :: Richters2018, VandeVondele2005a, VandeVondele2003, &
                            Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
                            Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
                            Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
                            VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
                            Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
                            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, &
                            Bazant1996, Bazant1997, Goedecker2002, Lenosky2000, Siepmann1995, &
                            Stillinger1985, 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, Hu2010, 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, Rengaraj2020, &
                            Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
                            Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
                            Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
                            Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, Lin2016ACE, &
                            Batzner2022, Batatia2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
                            Luber2014, Berghold2011, DelBen2015b, Campana2009, &
                            Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
                            Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, Worlton1972, &
                            Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
                            Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
                            Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
                            Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
                            Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
                            Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
                            Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
                            Grimme2017, Asgeirsson2017, Bannwarth2019, Katbashev2025, Kondov2007, Clabaut2020, &
                            Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
                            Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
                            Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
                            cp2kqs2020, Iannuzzi2026, Behler2007, Behler2011, Schran2020a, Schran2020b, &
                            Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
                            Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
                            Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
                            Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
                            Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Wittmann2024, Freeman1977, &
                            Gruneis2009, &
                            Stein2022, Stein2024, Pracht2019, &
                            Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
                            Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
                            Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
                            VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025, &
                            Hanasaki2025, Graml2026, Tan2025, Broyden1965, Johnson1988, Kerker1981, &
                            FuHo1983, MethfesselPaxton1989, Marzari1999, dosSantos2023, Mermin1965, &
                            KuhneHeskeProdan2020, Schreder2021, Schreder2024_1, Schreder2024_2, &
                            Shiga2022, Lindh1995, Chai2024a, Rullan2026, Sundararaman2017, Andreussi2019, &
                            Chai2025a, Neugebauer2023, Chai2024b, Moynihan2017, Cococcioni2005, &
                            Cances2000, Herbst2022

CONTAINS

! **************************************************************************************************
!> \brief adds references that can later be cited / printed using the key
!> \par History
!>      08.2007 created [Joost VandeVondele]
!> \note
!>     - please add DOI whenever available, this will result in a clickable
!>       link in the input reference manual.
!>     - please provide for journal articles:
!>       - all author names, abbreviate the first names
!>       - the title of the article
!>       - the abbreviated journal name (please use the ISO4 standard)
!>       - volume
!>       - pages (in case there is starting and end page: please provide start page-end page;
!>                in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
!>                the article number)
! **************************************************************************************************
   SUBROUTINE add_all_references()
      CALL add_reference(key=Ceriotti2012, &
                         authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
                         title="Efficient First-Principles Calculation "// &
                         "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
                         source="Phys. Rev. Lett.", volume="109", pages="100604", &
                         year=2012, doi="10.1103/PhysRevLett.109.100604")

      CALL add_reference(key=Ceriotti2010, &
                         authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
                         title="Efficient stochastic thermostatting of path integral molecular dynamics", &
                         source="J. Chem. Phys.", volume="133", pages="124104", &
                         year=2010, doi="10.1063/1.3489925")

      CALL add_reference(key=Wellendorff2012, &
                         authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
                                     "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
                         title="Density functionals for surface science: "// &
                         "Exchange-correlation model development with Bayesian error estimation", &
                         source="Phys. Rev. B", volume="85", pages="235149", &
                         year=2012, doi="10.1103/PhysRevB.85.235149")

      CALL add_reference(key=Brelaz1979, &
                         authors=s2a("D. Brelaz"), &
                         title="New methods to color the vertices of a graph", &
                         source="Commun. ACM", volume="22", pages="251-256", &
                         year=1979, doi="10.1145/359094.359101")

      CALL add_reference(key=Bengtsson1999, &
                         authors=s2a("L. Bengtsson"), &
                         title="Dipole correction for surface supercell calculations", &
                         source="Phys. Rev. B", volume="59", pages="12301-12304", &
                         year=1999, doi="10.1103/PhysRevB.59.12301")

      CALL add_reference(key=Foiles1986, &
                         authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
                         title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
                         source="Phys. Rev. B", volume="33", pages="7983-7991", &
                         year=1986, doi="10.1103/PhysRevB.33.7983")

      CALL add_reference(key=Batzner2022, &
                         authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
                                     "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
                         title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
                         source="Nat. Commun.", volume="13", pages="2453", &
                         year=2022, doi="10.1038/s41467-022-29939-5")

      CALL add_reference(key=Batatia2022, &
                         authors=s2a("I. Batatia", "D. P. Kovacs", "G. N. C. Simm", "C. Ortner", "G. Csanyi"), &
                         title="MACE: Higher order equivariant message passing neural networks "// &
                         "for fast and accurate force fields", &
                         source="Adv. Neural Inf. Process. Syst.", volume="35", pages="11423-11436", &
                         year=2022, doi="10.48550/arXiv.2206.07697")

      CALL add_reference(key=VandenCic2006, &
                         authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
                         title="Second-order integrators for Langevin equations with holonomic constraints", &
                         source="Chem. Phys. Lett.", volume="429", pages="310-316", &
                         year=2006, doi="10.1016/j.cplett.2006.07.086")

      CALL add_reference(key=Hu2007, &
                         authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
                         title="Simulating water with the self-consistent-charge "// &
                         "density functional tight binding method: From molecular clusters to the liquid state", &
                         source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
                         year=2007, doi="10.1021/jp070308d")

      CALL add_reference(key=Hu2010, &
                         authors=s2a("X. Hu", "W. Yang"), &
                         title="Accelerating self-consistent field convergence "// &
                         "with the augmented Roothaan-Hall energy function", &
                         source="J. Chem. Phys.", volume="132", pages="054109", &
                         year=2010, doi="10.1063/1.3304922")

      CALL add_reference(key=Zhao1994, &
                         authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
                         title="From electron densities to Kohn-Sham kinetic energies, "// &
                         "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
                         source="Phys. Rev. A", volume="50", pages="2138-2142", &
                         year=1994, doi="10.1103/PhysRevA.50.2138")

      CALL add_reference(key=Tozer1996, &
                         authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
                         title="Exchange-correlation potentials", &
                         source="J. Chem. Phys.", volume="105", pages="9200-9213", &
                         year=1996, doi="10.1063/1.472753")

      CALL add_reference(key=Blochl1995, &
                         authors=s2a("P. E. Blöchl"), &
                         title="Electrostatic decoupling of periodic images of plane‐wave‐expanded"// &
                         " densities and derived atomic point charges", &
                         source="J. Chem. Phys.", volume="103", pages="7422-7428", &
                         year=1995, doi="10.1063/1.470314", citation_key="Blöchl1995")

      CALL add_reference(key=Laino2008, &
                         authors=s2a("T. Laino", "J. Hutter"), &
                         title='Notes on "Ewald summation of electrostatic multipole interactions '// &
                         'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
                         source="J. Chem. Phys.", volume="129", pages="074102", &
                         year=2008, doi="10.1063/1.2970887")

      CALL add_reference(key=E2002, &
                         authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
                         title="String method for the study of rare events", &
                         source="Phys. Rev. B", volume="66", pages="052301", &
                         year=2002, doi="10.1103/PhysRevB.66.052301")

      CALL add_reference(key=Wales2004, &
                         authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
                         title="A doubly nudged elastic band method for finding transition states", &
                         source="J. Chem. Phys.", volume="120", pages="2082-2094", &
                         year=2004, doi="10.1063/1.1636455")

      CALL add_reference(key=Jonsson2000_2, &
                         authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
                         title="A climbing image nudged elastic band method for finding "// &
                         "saddle points and minimum energy paths", &
                         source="J. Chem. Phys.", volume="113", pages="9901-9904", &
                         year=2000, doi="10.1063/1.1329672")

      CALL add_reference(key=Jonsson2000_1, &
                         authors=s2a("G. Henkelman", "H. Jonsson"), &
                         title="Improved tangent estimate in the nudged elastic band method for "// &
                         "finding minimum energy paths and saddle points", &
                         source="J. Chem. Phys.", volume="113", pages="9978-9985", &
                         year=2000, doi="10.1063/1.1323224")

      CALL add_reference(key=Jonsson1998, &
                         authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
                         title="Nudged elastic band method for finding minimum energy paths of transitions", &
                         source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
                         year=1998)

      CALL add_reference(key=Elber1987, &
                         authors=s2a("R. Elber", "M. Karplus"), &
                         title="A method for determining reaction paths in large molecules: Application to myoglobin", &
                         source="Chem. Phys. Lett.", volume="139", pages="375-380", &
                         year=1987, doi="10.1016/0009-2614(87)80576-6")

      CALL add_reference(key=Weber2008, &
                         authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
                         title="Direct energy functional minimization under orthogonality constraints", &
                         source="J. Chem. Phys.", volume="128", pages="084113", &
                         year=2008, doi="10.1063/1.2841077")

      CALL add_reference(key=Stewart2007, &
                         authors=s2a("J. J. P. Stewart"), &
                         title="Optimization of parameters for semiempirical methods V: "// &
                         "Modification of NDDO approximations and application to 70 elements", &
                         source="J. Mol. Model.", volume="13", pages="1173-1213", &
                         year=2007, doi="10.1007/s00894-007-0233-4")

      CALL add_reference(key=Repasky2002, &
                         authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
                         title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
                         source="J. Comput. Chem.", volume="23", pages="1601-1622", &
                         year=2002, doi="10.1002/jcc.10162")

      CALL add_reference(key=Thiel1992, &
                         authors=s2a("W. Thiel", "A. A. Voityuk"), &
                         title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
                         "and preliminary numerical results", &
                         source="Theor. Chim. Acta", volume="81", pages="391-404", &
                         year=1992, doi="10.1007/BF01134863")

      CALL add_reference(key=Stewart1989, &
                         authors=s2a("J. J. P. Stewart"), &
                         title="Optimization of parameters for semiempirical methods I. Method", &
                         source="J. Comput. Chem.", volume="10", pages="209-220", &
                         year=1989, doi="10.1002/jcc.540100208")

      CALL add_reference(key=Rocha2006, &
                         authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
                         title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
                         source="J. Comput. Chem.", volume="27", pages="1101-1111", &
                         year=2006, doi="10.1002/jcc.20425")

      CALL add_reference(key=Dewar1985, &
                         authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
                         title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
                         "general purpose quantum mechanical molecular model", &
                         source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
                         year=1985, doi="10.1021/ja00299a024")

      CALL add_reference(key=Dewar1977, &
                         authors=s2a("M. J. S. Dewar", "W. Thiel"), &
                         title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
                         source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
                         year=1977, doi="10.1021/ja00457a004")

      CALL add_reference(key=Henkelman1999, &
                         authors=s2a("G. Henkelman", "H. Jonsson"), &
                         title="A dimer method for finding saddle points on high dimensional "// &
                         "potential surfaces using only first derivatives", &
                         source="J. Chem. Phys.", volume="111", pages="7010-7022", &
                         year=1999, doi="10.1063/1.480097")

      CALL add_reference(key=Henkelman2014, &
                         authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
                         title="Basin constrained k-dimer method for saddle point finding", &
                         source="J. Chem. Phys.", volume="141", pages="164111", &
                         year=2014, doi="10.1063/1.4898664")

      CALL add_reference(key=Aguado2003, &
                         authors=s2a("A. Aguado", "P. A. Madden"), &
                         title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
                         source="J. Chem. Phys.", volume="119", pages="7471-7483", &
                         year=2003, doi="10.1063/1.1605941")

      CALL add_reference(key=Yamada2000, &
                         authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
                         title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
                         source="J. Alloys Compd.", volume="307", pages="10-16", &
                         year=2000, doi="10.1016/S0925-8388(00)00806-9")

      CALL add_reference(key=Tosi1964a, &
                         authors=s2a("F. G. Fumi", "M. P. Tosi"), &
                         title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: "// &
                         "The Huggins-Mayer and Pauling forms", &
                         source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
                         year=1964, doi="10.1016/0022-3697(64)90159-3")

      CALL add_reference(key=Tosi1964b, &
                         authors=s2a("M. P. Tosi", "F. G. Fumi"), &
                         title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: "// &
                         "The generalized Huggins-Mayer form", &
                         source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
                         year=1964, doi="10.1016/0022-3697(64)90160-X")

      CALL add_reference(key=Stillinger1985, &
                         authors=s2a("F. H. Stillinger", "T. A. Weber"), &
                         title="Computer simulation of local order in condensed phases of silicon", &
                         source="Phys. Rev. B", volume="31", pages="5262-5271", &
                         year=1985, doi="10.1103/PhysRevB.31.5262")

      CALL add_reference(key=Tersoff1988, &
                         authors=s2a("J. Tersoff"), &
                         title="Empirical interatomic potential for silicon with improved elastic properties", &
                         source="Phys. Rev. B", volume="38", pages="9902-9905", &
                         year=1988, doi="10.1103/PhysRevB.38.9902")

      CALL add_reference(key=Bazant1996, &
                         authors=s2a("M. Z. Bazant", "E. Kaxiras"), &
                         title="Modeling of covalent bonding in solids by inversion of cohesive energy curves", &
                         source="Phys. Rev. Lett.", volume="77", pages="4370-4373", &
                         year=1996, doi="10.1103/PhysRevLett.77.4370")

      CALL add_reference(key=Bazant1997, &
                         authors=s2a("M. Z. Bazant", "E. Kaxiras", "J. F. Justo"), &
                         title="Environment-dependent interatomic potential for bulk silicon", &
                         source="Phys. Rev. B", volume="56", pages="8542-8552", &
                         year=1997, doi="10.1103/PhysRevB.56.8542")

      CALL add_reference(key=Lenosky2000, &
                         authors=s2a("T. J. Lenosky", "B. Sadigh", "E. Alonso", "V. V. Bulatov", &
                                     "T. Diaz de la Rubia", "J. Kim", "A. F. Voter", "J. D. Kress"), &
                         title="Highly optimized empirical potential model of silicon", &
                         source="Model. Simul. Mater. Sci. Eng.", volume="8", pages="825-841", &
                         year=2000, doi="10.1088/0965-0393/8/6/305")

      CALL add_reference(key=Goedecker2002, &
                         authors=s2a("S. Goedecker"), &
                         title="Optimization and parallelization of a force field for silicon using OpenMP", &
                         source="Comput. Phys. Commun.", volume="148", pages="124-135", &
                         year=2002, doi="10.1016/S0010-4655(02)00466-6")

      CALL add_reference(key=Siepmann1995, &
                         authors=s2a("J. I. Siepmann", "M. Sprik"), &
                         title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
                         source="J. Chem. Phys.", volume="102", pages="511-524", &
                         year=1995, doi="10.1063/1.469429")

      CALL add_reference(key=Bussi2007, &
                         authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
                         title="Canonical sampling through velocity rescaling", &
                         source="J. Chem. Phys.", volume="126", pages="014101", &
                         year=2007, doi="10.1063/1.2408420")

      CALL add_reference(key=Nose1984a, &
                         authors=s2a("S. Nose"), &
                         title="A unified formulation of the constant temperature molecular dynamics methods ", &
                         source="J. Chem. Phys.", volume="81", pages="511-519", &
                         year=1984, doi="10.1063/1.447334")

      CALL add_reference(key=Nose1984b, &
                         authors=s2a("S. Nose"), &
                         title="A molecular dynamics method for simulations in the canonical ensemble", &
                         source="Mol. Phys.", volume="52", pages="255-268", &
                         year=1984, doi="10.1080/00268978400101201")

      CALL add_reference(key=VandeVondele2005a, &
                         authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
                                     "T. Chassaing", "J. Hutter"), &
                         title="QUICKSTEP: Fast and accurate density functional calculations "// &
                         "using a mixed Gaussian and plane waves approach", &
                         source="Comput. Phys. Commun.", volume="167", pages="103-128", &
                         year=2005, doi="10.1016/j.cpc.2004.12.014")

      CALL add_reference(key=VandeVondele2003, &
                         authors=s2a("J. VandeVondele", "J. Hutter"), &
                         title="An efficient orbital transformation method for electronic structure calculations", &
                         source="J. Chem. Phys.", volume="118", pages="4365-4369", &
                         year=2003, doi="10.1063/1.1543154")

      CALL add_reference(key=Laino2005, &
                         authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
                         title="An efficient real space multigrid QM/MM electrostatic coupling", &
                         source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
                         year=2005, doi="10.1021/ct050123f")

      CALL add_reference(key=Laino2006, &
                         authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
                         title="An efficient linear-scaling electrostatic coupling for treating "// &
                         "periodic boundary conditions in QM/MM simulations", &
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                         "functionals for density functional theory", &
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                         "low-scaling correlated wave function methods in the CP2K software package: "// &
                         "A massively parallel and GPU accelerated implementation.", &
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      CALL add_reference(key=Bussy2024, &
                         authors=s2a("A. Bussy", "J. Hutter"), &
                         title="Efficient periodic resolution-of-the-identity Hartree–Fock exchange "// &
                         "method with k-point sampling and Gaussian basis sets", &
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      CALL add_reference(key=Heinecke2016, &
                         authors=s2a("A. Heinecke", "G. Henry", "M. Hutchinson", "H. Pabst"), &
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      CALL add_reference(key=Brehm2021, &
                         authors=s2a("M. Brehm", "M. Thomas"), &
                         title="Optimized Atomic Partial Charges and Radii Defined by "// &
                         "Radical Voronoi Tessellation of Bulk Phase Simulations", &
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      CALL add_reference(key=Ditler2021, &
                         authors=s2a("E. Ditler", "C. Kumar", "S. Luber"), &
                         title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
                         "and materials using the Gaussian and plane waves approach", &
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      CALL add_reference(key=Ditler2022, &
                         authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
                         title="Implementation of Nuclear Velocity Perturbation and Magnetic Field "// &
                         "Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism", &
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      CALL add_reference(key=Mattiat2019, &
                         authors=s2a("J. Mattiat", "S. Luber"), &
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                         "real time time dependent density functional theory", &
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      CALL add_reference(key=Mattiat2022, &
                         authors=s2a("J. Mattiat", "S. Luber"), &
                         title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// &
                         "Absorption and Electric Circular Dichroism Spectra with "// &
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                         authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), &
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                         "approximate Kohn–Sham density functional theory", &
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                         authors=s2a("M. Graml", "K. Zollner", &
                                     "D. Hernangómez-Pérez", "P. E. Faria Junior", "J. Wilhelm"), &
                         title="Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers", &
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                         authors=s2a("H. Wang", "L. Zhang", "J. Han", "W. E"), &
                         title="DeePMD-kit: A Deep Learning Package for Many-body Potential Energy "// &
                         "Representation and Molecular Dynamics", &
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                                     "Y. Chen", "M. Rynik", "L. Huang", "Z. Li", "S. Shi", &
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                         title="DLA-Future: A Task-Based Linear Algebra Library "// &
                         "Which Provides a GPU-Enabled Distributed Eigensolver", &
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                         authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
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                         authors=s2a("L. Wittmann", "I. Gordiy", "M. Friede", &
                                     "B. Helmich-Paris", "S. Grimme", "A. Hansen", "M. Bursch"), &
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                         authors=s2a("F. Stein", "J. Hutter"), &
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                         authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
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      CALL add_reference(key=Blase2020, &
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                         "low-lying optical excitations of small organic molecules", &
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      CALL add_reference(key=Golze2019, &
                         authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
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      CALL add_reference(key=Gui2018, &
                         authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
                         title="Accuracy Assessment of GW Starting Points for Calculating "// &
                         "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
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                         authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
                         title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
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                         "neutral excitations in molecules with numeric atom-centered orbitals", &
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                         "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
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      CALL add_reference(key=Schambeck2024, &
                         authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
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      CALL add_reference(key=Hehn2024, &
                         authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
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                         authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
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                         "Real-Time Propagation Based on the Bethe–Salpeter Equation", &
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      CALL add_reference(key=Marzari1999, &
                         authors=s2a("N. Marzari", "D. Vanderbilt", "A. De Vita", "M. C. Payne"), &
                         title="Thermal Contraction and Disordering of the Al(110) Surface", &
                         source="Phys. Rev. Lett.", volume="82", pages="3296-3299", &
                         year=1999, doi="10.1103/PhysRevLett.82.3296")

      CALL add_reference(key=dosSantos2023, &
                         authors=s2a("F. J. dos Santos", "N. Marzari"), &
                         title="Fermi energy determination for advanced smearing techniques", &
                         source="Phys. Rev. B", volume="107", pages="195122", &
                         year=2023, doi="10.1103/PhysRevB.107.195122")

      CALL add_reference(key=Schreder2021, &
                         authors=s2a("L. Schreder", "S. Luber"), &
                         title="Local approaches for electric dipole moments in periodic "// &
                         "systems and their application to real-time time-dependent density "// &
                         "functional theory", &
                         source="J. Chem. Phys.", volume="155", pages="134116", &
                         year=2021, doi="10.1063/5.0058793")

      CALL add_reference(key=Schreder2024_1, &
                         authors=s2a("L. Schreder", "S. Luber"), &
                         title="Chiral Spectroscopy of Bulk Systems with Propagated Localized "// &
                         "Orbitals", &
                         source="J. Chem. Theory Comput.", volume="20", pages="3894", &
                         year=2024, doi="10.1021/acs.jctc.4c00235")

      CALL add_reference(key=Schreder2024_2, &
                         authors=s2a("L. Schreder", "S. Luber"), &
                         title="Propagated (fragment) Pipek–Mezey Wannier functions in "// &
                         "real-time time-dependent density functional theory", &
                         source="J. Chem. Phys.", volume="160", pages="214117", &
                         year=2024, doi="10.1063/5.0203442")

      CALL add_reference(key=Lindh1995, &
                         authors=s2a("R. Lindh", "A. Bernhardsson", "G. Karlström", "P.-Å. Malmqvist"), &
                         title="On the use of a Hessian model function in molecular geometry optimizations", &
                         source="Chem. Phys. Lett.", volume="241", pages="423-428", &
                         year=1995, doi="10.1016/0009-2614(95)00646-L")

      CALL add_reference(key=Chai2024a, &
                         authors=s2a("Z. Chai", "S. Luber"), &
                         title="Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant "// &
                         "Electrode Potentials", &
                         source="J. Chem. Theory Comput.", volume="20", pages="8214-8228", &
                         year=2024, doi="10.1021/acs.jctc.4c00671")

      CALL add_reference(key=Rullan2026, &
                         authors=s2a("R. Rullan", "C. Demangeat", "A. D'Aléo", "A-J. Attias", "S. N. Steinmann", "T. Le Bahers"), &
                         title=" Revisiting the mechanism of long-lived luminescence in host/guest organic crystals ", &
                         source="J. Mater. Chem. C", volume="", pages="", &
                         year=2026, doi="10.1039/D6TC00367B")

      CALL add_reference(key=Sundararaman2017, &
                         authors=s2a("R. Sundararaman", "W. A. Goddard III", "T. A. Arias"), &
                         title="Grand canonical electronic density-functional theory: "// &
                         "Algorithms and applications to electrochemistry", &
                         source="J. Chem. Phys.", volume="146", pages="114104", &
                         year=2017, doi="10.1063/1.4978411")

      CALL add_reference(key=Andreussi2019, &
                         authors=s2a("O. Andreussi", "N. G. Hormann", "F. Nattino", "G. Fisicaro", "S. Goedecker", "N. Marzari"), &
                         title="Solvent-aware interfaces in continuum solvation", &
                         source="J. Chem. Theory Comput.", volume="15", pages="1996-2009", &
                         year=2019, doi="10.1021/acs.jctc.8b01174")

      CALL add_reference(key=Chai2025a, &
                         authors=s2a("Z. Chai", "S. Luber"), &
                         title="Functional analytic derivation and CP2K implementation of the SCCS model based "// &
                         "on the solvent-aware interface", &
                         source="Comput. Phys. Commun.", volume="311", pages="109563", &
                         year=2025, doi="10.1016/j.cpc.2025.109563")

      CALL add_reference(key=Chai2024b, &
                         authors=s2a("Z. Chai", "R. Si", "M. Chen", "G. Teobaldi", "D. O'Regan", "L. Liu"), &
                         title="Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K", &
                         source="J. Chem. Theory Comput.", volume="20", pages="8984-9002", &
                         year=2024, doi="10.1021/acs.jctc.4c00964")

      CALL add_reference(key=Moynihan2017, &
                         authors=s2a("G. Moynihan", "G. Teobaldi", "D. D. O'Regan"), &
                         title="A self-consistent ground-state formulation of the "// &
                         "first-principles Hubbard U parameter validated on "// &
                         "one-electron self-interaction error", &
                         source="arXiv", pages="1704.08076", &
                         year=2017, doi="10.48550/arXiv.1704.08076")

      CALL add_reference(key=Cococcioni2005, &
                         authors=s2a("M. Cococcioni", "S. de Gironcoli"), &
                         title="Linear response approach to the calculation of the "// &
                         "effective interaction parameters in the LDA+U method", &
                         source="Phys. Rev. B", volume="71", pages="035105", &
                         year=2005, doi="10.1103/PhysRevB.71.035105")

   END SUBROUTINE add_all_references

END MODULE bibliography