diff --git a/src/common/bibliography.F b/src/common/bibliography.F index f73ace45c1..843ca3ad00 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -114,13 +114,13 @@ CONTAINS authors=s2a("M. Ceriotti", "D. Manolopoulos"), & title="Efficient First-Principles Calculation "// & "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", & - source="PHYSICAL REVIEW LETTERS", volume="109", pages="100604", & + 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="JOURNAL OF CHEMICAL PHYSICS", volume="133", pages="124104", & + source="J. Chem. Phys.", volume="133", pages="124104", & year=2010, doi="10.1063/1.3489925") CALL add_reference(key=Wellendorff2012, & @@ -128,25 +128,25 @@ CONTAINS "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), & title="Density functionals for surface science: "// & "Exchange-correlation model development with Bayesian error estimation", & - source="PHYSICAL REVIEW B", volume="85", pages="235149", & + 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="COMMUNICATIONS OF THE ACM", volume="22", pages="251-256", & + 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 CALCULATIONE", & - source="PHYSICAL REVIEW B", volume="59", pages="12301-12304", & + 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="PHYSICAL REVIEW B", volume="33", pages="7983-7991", & + 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, month=6, day=15, doi="10.1103/PhysRevB.33.7983") CALL add_reference(key=QUIP_ref, & @@ -160,73 +160,73 @@ CONTAINS 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="Nature Communications", volume="13", pages="2453", & + source="Nat. Commun.", volume="13", pages="2453", & year=2022, doi="10.1038/s41467-022-29939-5") CALL add_reference(key=VandenCic2006, & authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), & title="Second-order integrators for Langevin equations with holonomic constraints", & - source="CHEMICAL PHYSICS LETTERS", volume="429", pages="310-316", & + source="Chem. Phys. Lett.", volume="429", pages="310-316", & year=2006, month=9, day=29, 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="JOURNAL OF PHYSICAL CHEMISTRY A", volume="111", pages="5685-5691", & + source="J. Phys. Chem. A", volume="111", pages="5685-5691", & year=2007, month=7, day=5, doi="10.1021/jp070308d") 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="PHYSICAL REVIEW A", volume="50", pages="2138-2142", & + source="Phys. Rev. A", volume="50", pages="2138-2142", & year=1994, month=9, day=1, 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="JOURNAL OF CHEMICAL PHYSICS", volume="105", pages="9200-9213", & + title="Exchange-correlation potentials", & + source="J. Chem. Phys.", volume="105", pages="9200-9213", & year=1996, month=11, day=22, doi="10.1063/1.472753") CALL add_reference(key=Blochl1995, & - authors=s2a("P. E. Blochl"), & - title="ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF "// & - "PLANE-WAVE-EXPANDED DENSITIES AND DERIVED ATOMIC POINT CHARGES", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="103", pages="7422-7428", & + 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, month=11, day=1, doi="10.1063/1.470314") 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="JOURNAL OF CHEMICAL PHYSICS", volume="129", pages="074102", & + source="J. Chem. Phys.", volume="129", pages="074102", & year=2008, month=8, day=21, 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="PHYSICAL REVIEW B", volume="66", pages="052301", & + source="Phys. Rev. B", volume="66", pages="052301", & year=2002, month=8, day=1, 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="JOURNAL OF CHEMICAL PHYSICS", volume="120", pages="2082-2094", & + source="J. Chem. Phys.", volume="120", pages="2082-2094", & year=2004, month=2, day=1, 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="JOURNAL OF CHEMICAL PHYSICS", volume="113", pages="9901-9904", & + source="J. Chem. Phys.", volume="113", pages="9901-9904", & year=2000, month=12, day=8, 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="JOURNAL OF CHEMICAL PHYSICS", volume="113", pages="9978-9985", & + source="J. Chem. Phys.", volume="113", pages="9978-9985", & year=2000, month=12, day=8, doi="10.1063/1.1323224") CALL add_reference(key=Jonsson1998, & @@ -237,127 +237,128 @@ CONTAINS 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="CHEMICAL PHYSICS LETTERS", volume="139", pages="375-380", & + title="A method for determining reaction paths in large molecules: Application to myoglobin", & + source="Chem. Phys. Lett.", volume="139", pages="375-380", & year=1987, month=9, day=4, 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="JOURNAL OF CHEMICAL PHYSICS", volume="128", pages="084113", & + source="J. Chem. Phys.", volume="128", pages="084113", & year=2008, month=2, day=28, 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="JOURNAL OF MOLECULAR MODELING", volume="13", pages="1173-1213", & + source="J. Mol. Model.", volume="13", pages="1173-1213", & year=2007, month=12, 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="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="23", pages="1601-1622", & + source="J. Comput. Chem.", volume="23", pages="1601-1622", & year=2002, month=12, doi="10.1002/jcc.10162") CALL add_reference(key=Thiel1992, & authors=s2a("W. Thiel", "A. A. Voityuk"), & - title="EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - "// & - "INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS", & - source="THEORETICA CHIMICA ACTA", volume="81", pages="391-404", & + 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, month=2, doi="10.1007/BF01134863") CALL add_reference(key=Stewart1989, & authors=s2a("J. J. P. Stewart"), & - title="OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD", & - source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="10", pages="209-220", & + title="Optimization of parameters for semiempirical methods I. Method", & + source="J. Comput. Chem.", volume="10", pages="209-220", & year=1989, month=3, 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="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="27", pages="1101-1111", & + source="J. Comput. Chem.", volume="27", pages="1101-1111", & year=2006, month=7, day=30, 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="THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - "// & - "A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL", & - source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="107", pages="3902-3909", & + 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. MNDO METHOD - APPROXIMATIONS AND PARAMETERS", & - source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="99", pages="4899-4907", & + 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="JOURNAL OF CHEMICAL PHYSICS", volume="111", pages="7010-7022", & + source="J. Chem. Phys.", volume="111", pages="7010-7022", & year=1999, month=10, day=15, 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="JOURNAL OF CHEMICAL PHYSICS", volume="141", pages="164111", & + source="J. Chem. Phys.", volume="141", pages="164111", & year=2014, month=10, day=15, 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="JOURNAL OF CHEMICAL PHYSICS", volume="119", pages="7471-7483", & + source="J. Chem. Phys.", volume="119", pages="7471-7483", & year=2003, month=10, day=8, 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="JOURNAL OF ALLOYS AND COMPOUNDS", volume="307", pages="10-16", & + source="J. Alloys Compd.", volume="307", pages="10-16", & year=2000, month=7, day=14, doi="10.1016/S0925-8388(00)00806-9") CALL add_reference(key=Tosi1964a, & authors=s2a("F. G. Fumi", "M. P. Tosi"), & - title="IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES "// & - ".I. HUGGINS-MAYER + PAULING FORMS", & - source="JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", volume="25", pages="31-43", & + 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 + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2. GENERALIZED", & - source="JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS", volume="25", pages="45-52", & + 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=Tersoff1988, & authors=s2a("J. Tersoff"), & - title="EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC PROPERTIES", & - source="PHYSICAL REVIEW B", volume="38", pages="9902-9905", & + title="Empirical interatomic potential for silicon with improved elastic properties", & + source="Phys. Rev. B", volume="38", pages="9902-9905", & year=1988, month=11, day=15, doi="10.1103/PhysRevB.38.9902") 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="JOURNAL OF CHEMICAL PHYSICS", volume="102", pages="511-524", & + title="Influence of surface topology and electrostatic potential on water/electrode systems ", & + source="J. Chem. Phys.", volume="102", pages="511-524", & year=1995, month=1, day=1, 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="JOURNAL OF CHEMICAL PHYSICS", volume="126", pages="014101", & + source="J. Chem. Phys.", volume="126", pages="014101", & year=2007, month=1, day=7, 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="JOURNAL OF CHEMICAL PHYSICS", volume="81", pages="511-519", & + 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="MOLECULAR PHYSICS", volume="52", pages="255-268", & + 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, & @@ -365,82 +366,82 @@ CONTAINS "T. Chassaing", "J. Hutter"), & title="QUICKSTEP: Fast and accurate density functional calculations "// & "using a mixed Gaussian and plane waves approach", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="167", pages="103-128", & + source="Comput. Phys. Commun.", volume="167", pages="103-128", & year=2005, month=4, day=15, 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="JOURNAL OF CHEMICAL PHYSICS", volume="118", pages="4365-4369", & + source="J. Chem. Phys.", volume="118", pages="4365-4369", & year=2003, month=3, day=8, 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="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="1", pages="1176-1184", & + source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", & year=2005, month=11, 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", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="2", pages="1370-1378", & + source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", & year=2006, month=9, day=12, doi="10.1021/ct6001169") CALL add_reference(key=Goedecker1996, & authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), & title="Separable dual-space Gaussian pseudopotentials", & - source="PHYSICAL REVIEW B", volume="54", pages="1703-1710", & + source="Phys. Rev. B", volume="54", pages="1703-1710", & year=1996, month=7, day=15, doi="10.1103/PhysRevB.54.1703") CALL add_reference(key=Hartwigsen1998, & authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), & title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", & - source="PHYSICAL REVIEW B", volume="58", pages="3641-3662", & + source="Phys. Rev. B", volume="58", pages="3641-3662", & year=1998, month=8, day=15, doi="10.1103/PhysRevB.58.3641") CALL add_reference(key=Krack2005, & authors=s2a("M. Krack"), & title="Pseudopotentials for H to Kr optimized for "// & "gradient-corrected exchange-correlation functionals", & - source="THEORETICAL CHEMISTRY ACCOUNTS", volume="114", pages="145-152", & + source="Theor. Chem. Acc.", volume="114", pages="145-152", & year=2005, month=9, doi="10.1007/s00214-005-0655-y") CALL add_reference(key=Lippert1997, & authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), & title="A hybrid Gaussian and plane wave density functional scheme", & - source="MOLECULAR PHYSICS", volume="92", pages="477-487", & + source="Mol. Phys.", volume="92", pages="477-487", & year=1997, month=10, day=20, doi="10.1080/002689797170220") CALL add_reference(key=Lippert1999, & authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), & title="The Gaussian and augmented-plane-wave density functional method for "// & "ab initio molecular dynamics simulations", & - source="THEORETICAL CHEMISTRY ACCOUNTS", volume="103", pages="124-140", & + source="Theor. Chem. Acc.", volume="103", pages="124-140", & year=1999, month=12, doi="10.1007/s002140050523") CALL add_reference(key=Krack2002, & authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), & title="Ab initio x-ray scattering of liquid water", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="117", pages="9409-9412", & + source="J. Chem. Phys.", volume="117", pages="9409-9412", & year=2002, month=11, day=22, doi="10.1063/1.1517040") CALL add_reference(key=Krack2000, & authors=s2a("M. Krack", "M. Parrinello"), & title="All-electron ab-initio molecular dynamics", & - source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="2", pages="2105-2112", & + source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", & year=2000, doi="10.1039/b001167n") CALL add_reference(key=Iannuzzi2007, & authors=s2a("M. Iannuzzi", "J. Hutter"), & title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", & - source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="9", pages="1599-1610", & + source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", & year=2007, doi="10.1039/b615522g") CALL add_reference(key=Iannuzzi2006, & authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), & title="Density functional embedding for molecular systems", & - source="CHEMICAL PHYSICS LETTERS", volume="421", pages="16-20", & + source="Chem. Phys. Lett.", volume="421", pages="16-20", & year=2006, month=4, day=3, doi="10.1016/j.cplett.2005.08.155") CALL add_reference(key=Iannuzzi2005, & @@ -453,42 +454,41 @@ CONTAINS CALL add_reference(key=Toukmaji1996, & authors=s2a("A. Y. Toukmaji", "J. A. Board"), & title="Ewald summation techniques in perspective: A survey", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="95", pages="73-92", & + source="Comput. Phys. Commun.", volume="95", pages="73-92", & year=1996, month=6, doi="10.1016/0010-4655(96)00016-1") CALL add_reference(key=Martyna1999, & authors=s2a("G. J. Martyna", "M. E. Tuckerman"), & title="A reciprocal space based method for treating long range interactions in "// & "ab initio and force-field-based calculations in clusters", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="110", pages="2810-2821", & + source="J. Chem. Phys.", volume="110", pages="2810-2821", & year=1999, month=2, day=8, doi="10.1063/1.477923") CALL add_reference(key=VandeVondele2005b, & authors=s2a("J. VandeVondele", "M. Sprik"), & title="A molecular dynamics study of the hydroxyl radical in solution "// & "applying self-interaction-corrected density functional methods", & - source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="7", pages="1363-1367", & + source="Phys. Chem. Chem. Phys.", volume="7", pages="1363-1367", & year=2005, doi="10.1039/b501603g") CALL add_reference(key=Perdew1981, & authors=s2a("J. P. Perdew", "A. Zunger"), & - title="SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS "// & - "FOR MANY-ELECTRON SYSTEMS", & - source="PHYSICAL REVIEW B", volume="23", pages="5048-5079", & + title="Self-interaction correction to density-functional approximations for many-electron systems", & + source="Phys. Rev. B", volume="23", pages="5048-5079", & year=1981, doi="10.1103/PhysRevB.23.5048") CALL add_reference(key=Avezac2005, & authors=s2a("M. d'Avezac", "M. Calandra", "F. Mauri"), & title="Density functional theory description of hole-trapping in SiO2: "// & "A self-interaction-corrected approach", & - source="PHYSICAL REVIEW B", volume="71", pages="205210", & + source="Phys. Rev. B", volume="71", pages="205210", & year=2005, month=5, doi="10.1103/PhysRevB.71.205210") CALL add_reference(key=Zhechkov2005, & authors=s2a("L. Zhechkov", "T. Heine", "S. Patchkovskii", "G. Seifert", "H. A. Duarte"), & title="An efficient a Posteriori treatment for dispersion interaction in "// & "density-functional-based tight binding", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="1", pages="841-847", & + source="J. Chem. Theory Comput.", volume="1", pages="841-847", & year=2005, month=9, doi="10.1021/ct050065y") CALL add_reference(key=Elstner1998, & @@ -496,162 +496,159 @@ CONTAINS "M. Haugk", "T. Frauenheim", "S. Suhai", "G. Seifert"), & title="Self-consistent-charge density-functional tight-binding method for "// & "simulations of complex materials properties", & - source="PHYSICAL REVIEW B", volume="58", pages="7260-7268", & + source="Phys. Rev. B", volume="58", pages="7260-7268", & year=1998, month=9, day=15, doi="10.1103/PhysRevB.58.7260") CALL add_reference(key=Seifert1996, & authors=s2a("G. Seifert", "D. Porezag", "T. Frauenheim"), & title="Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme", & - source="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", volume="58", pages="185-192", & + source="Int. J. Quantum Chem.", volume="58", pages="185-192", & year=1996, month=4, day=15, doi="10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U") CALL add_reference(key=Porezag1995, & authors=s2a("D. Porezag", "T. Frauenheim", "T. Kohler", "G. Seifert", "R. Kaschner"), & - title="CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF "// & - "DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON", & - source="PHYSICAL REVIEW B", volume="51", pages="12947-12957", & + title="Construction of tight-binding-like potentials on the basis of density-functional "// & + "theory: Application to carbon", & + source="Phys. Rev. B", volume="51", pages="12947-12957", & year=1995, month=5, day=15, doi="10.1103/PhysRevB.51.12947") CALL add_reference(key=Frigo2005, & authors=s2a("M. Frigo", "S. G. Johnson"), & title="The design and implementation of FFTW3", & - source="PROCEEDINGS OF THE IEEE", volume="93", pages="216-231", & + source="Proc. IEEE", volume="93", pages="216-231", & year=2005, month=2, doi="10.1109/JPROC.2004.840301") CALL add_reference(key=Genovese2006, & authors=s2a("L. Genovese", "T. Deutsch", "A. Neelov", "S. Goedecker", "G. Beylkin"), & title="Efficient solution of Poisson's equation with free boundary conditions", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="125", pages="074105", & + source="J. Chem. Phys.", volume="125", pages="074105", & year=2006, month=8, day=21, doi="10.1063/1.2335442") CALL add_reference(key=Genovese2007, & authors=s2a("L. Genovese", "T. Deutsch", "S. Goedecker"), & title="Efficient and accurate three-dimensional Poisson solver for surface problems", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="127", pages="054704", & + source="J. Chem. Phys.", volume="127", pages="054704", & year=2007, month=8, day=7, doi="10.1063/1.2754685") CALL add_reference(key=Minary2003, & authors=s2a("P. Minary", "G. J. Martyna", "M. E. Tuckerman"), & title="Algorithms and novel applications based on the isokinetic ensemble. "// & "I. Biophysical and path integral molecular dynamics", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="118", pages="2510-2526", & + source="J. Chem. Phys.", volume="118", pages="2510-2526", & year=2003, month=2, day=8, doi="10.1063/1.1534582") CALL add_reference(key=Evans1983, & authors=s2a("D. J. Evans", "W. G. Hoover", "B. H. Failor", "B. Moran", "A. J. C. Ladd"), & - title="NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST CONSTRAINT", & - source="PHYSICAL REVIEW A", volume="28", pages="1016-1021", & + title="Nonequilibrium molecular dynamics via Gauss's principle of least constraint", & + source="Phys. Rev. A", volume="28", pages="1016-1021", & year=1983, doi="10.1103/PhysRevA.28.1016") CALL add_reference(key=Byrd1995, & authors=s2a("R. H. Byrd", "P. H. Lu", "J. Nocedal", "C. Y. Zhu"), & - title="A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION", & - source="SIAM JOURNAL ON SCIENTIFIC COMPUTING", volume="16", pages="1190-1208", & + title="A Limited Memory Algorithm for Bound Constrained Optimization", & + source="SIAM J. Sci. Comput.", volume="16", pages="1190-1208", & year=1995, doi="10.1137/0916069") CALL add_reference(key=VandeVondele2007, & authors=s2a("J. VandeVondele", "J. Hutter"), & title="Gaussian basis sets for accurate calculations on molecular systems "// & "in gas and condensed phases", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="127", pages="114105", & + source="J. Chem. Phys.", volume="127", pages="114105", & year=2007, month=9, day=21, doi="10.1063/1.2770708") CALL add_reference(key=Ortiz1994, & authors=s2a("G. Ortiz", "P. Ballone"), & - title="CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, "// & - "AND MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS", & - source="PHYSICAL REVIEW B", volume="50", pages="1391-1405", & + title="Correlation energy, structure factor, radial distribution function, "// & + "and momentum distribution of the spin-polarized uniform electron gas", & + source="Phys. Rev. B", volume="50", pages="1391-1405", & year=1994, month=7, day=15, doi="10.1103/PhysRevB.50.1391") CALL add_reference(key=Becke1988, & authors=s2a("A. D. Becke"), & - title="DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH "// & - "CORRECT ASYMPTOTIC-BEHAVIOR", & - source="PHYSICAL REVIEW A", volume="38", pages="3098-3100", & + title="Density-functional exchange-energy approximation with correct asymptotic behavior", & + source="Phys. Rev. A", volume="38", pages="3098-3100", & year=1988, month=9, day=15, doi="10.1103/PhysRevA.38.3098") CALL add_reference(key=Perdew1996, & authors=s2a("J. P. Perdew", "K. Burke", "M. Ernzerhof"), & title="Generalized gradient approximation made simple", & - source="PHYSICAL REVIEW LETTERS", volume="77", pages="3865-3868", & + source="Phys. Rev. Lett.", volume="77", pages="3865-3868", & year=1996, month=10, day=28, doi="10.1103/PhysRevLett.77.3865") CALL add_reference(key=Zhang1998, & authors=s2a("Y. K. Zhang", "W. T. Yang"), & title="Comment on Generalized gradient approximation made simple", & - source="PHYSICAL REVIEW LETTERS", volume="80", pages="890-890", & + source="Phys. Rev. Lett.", volume="80", pages="890-890", & year=1998, month=1, day=26, doi="10.1103/PhysRevLett.80.890") CALL add_reference(key=Perdew2008, & authors=s2a("J. P. Perdew", "A. Ruzsinszky", "G. I. Csonka", "O. A. Vydrov", & "G. E. Scuseria", "L. A. Constantin", "X. Zhou", "K. Burke"), & title="Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces", & - source="PHYSICAL REVIEW LETTERS", volume="100", pages="136406-136409", & + source="Phys. Rev. Lett.", volume="100", pages="136406-136409", & year=2008, month=4, day=4, doi="10.1103/PhysRevLett.100.136406") CALL add_reference(key=Lee1988, & authors=s2a("C. T. Lee", "W. T. Yang", "R. G. Parr"), & - title="DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A "// & - "FUNCTIONAL OF THE ELECTRON-DENSITY", & - source="PHYSICAL REVIEW B", volume="37", pages="785-789", & + title="Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", & + source="Phys. Rev. B", volume="37", pages="785-789", & year=1988, month=1, day=15, doi="10.1103/PhysRevB.37.785") CALL add_reference(key=Heyd2004, & authors=s2a("J. Heyd", "G. E. Scuseria"), & title="Assessment and validation of a screened Coulomb hybrid density functional", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="120", pages="7274-7280", & + source="J. Chem. Phys.", volume="120", pages="7274-7280", & year=2004, month=4, day=22, doi="10.1063/1.1668634") CALL add_reference(key=Heyd2003, & authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), & title="Hybrid functionals based on a screened Coulomb potential", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="118", pages="8207-8215", & + source="J. Chem. Phys.", volume="118", pages="8207-8215", & year=2003, month=5, day=8, doi="10.1063/1.1564060") CALL add_reference(key=Heyd2006, & authors=s2a("J. Heyd", "G. E. Scuseria", "M. Ernzerhof"), & - title="Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="124", pages="219906", & + title="Erratum: Hybrid functionals based on a screened Coulomb potential [J. Chem. Phys. 118, 8207, 2003]", & + source="J. Chem. Phys.", volume="124", pages="219906", & year=2006, month=6, day=7, doi="10.1063/1.2204597") CALL add_reference(key=Vydrov2006, & authors=s2a("O. A. Vydrov", "J. Heyd", "A. V. Krukau", "G. E. Scuseria"), & title="Importance of short-range versus long-range Hartree-Fock exchange "// & "for the performance of hybrid density functionals", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="125", pages="074106", & + source="J. Chem. Phys.", volume="125", pages="074106", & year=2006, month=8, day=21, doi="10.1063/1.2244560") CALL add_reference(key=Vosko1980, & authors=s2a("S. H. Vosko", "L. Wilk", "M. Nusair"), & - title="ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR "// & - "LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS", & - source="CANADIAN JOURNAL OF PHYSICS", volume="58", pages="1200-1211", & + title="Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis", & + source="Can. J. Phys.", volume="58", pages="1200-1211", & year=1980, doi="10.1139/p80-159") CALL add_reference(key=Essmann1995, & authors=s2a("U. Essmann", "L. Perera", "M. L. Berkowitz", "T. Darden", & "H. Lee", "L. G. Pedersen"), & - title="A SMOOTH PARTICLE MESH EWALD METHOD", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="103", pages="8577-8593", & + title="A smooth particle mesh Ewald method", & + source="J. Chem. Phys.", volume="103", pages="8577-8593", & year=1995, month=11, day=15, doi="10.1063/1.470117") CALL add_reference(key=Ewald1921, & authors=s2a("P. P. Ewald"), & title="Die Berechnung optischer und elektrostatischer Gitterpotentiale", & - source="ANNALEN DER PHYSIK", volume="369", pages="253-287", & + source="Ann. Phys.", volume="369", pages="253-287", & year=1921, month=2, doi="10.1002/andp.19213690304") CALL add_reference(key=Darden1993, & authors=s2a("T. Darden", "D. York", "L. Pedersen"), & - title="PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="98", pages="10089-10092", & + title="Particle mesh Ewald: An N log(N) method for Ewald sums in large systems ", & + source="J. Chem. Phys.", volume="98", pages="10089-10092", & year=1993, month=6, day=15, doi="10.1063/1.464397") CALL add_reference(key=Dudarev1997, & authors=s2a("S. L. Dudarev", "D. N. Manh", "A. P. Sutton"), & title="Effect of Mott-Hubbard correlations on the electronic structure "// & "and structural stability of uranium dioxide", & - source="PHILOSOPHICAL MAGAZINE B", volume="75", pages="613-628", & + source="Philos. Mag. B", volume="75", pages="613-628", & year=1997, month=5, doi="10.1080/13642819708202343") CALL add_reference(key=Dudarev1998, & @@ -659,37 +656,37 @@ CONTAINS "A. P. Sutton"), & title="Electron-energy-loss spectra and the structural stability of "// & "nickel oxide: An LSDA+U study", & - source="PHYSICAL REVIEW B", volume="57", pages="1505-1509", & + source="Phys. Rev. B", volume="57", pages="1505-1509", & year=1998, month=1, day=15, doi="10.1103/PhysRevB.57.1505") CALL add_reference(key=Hunt2003, & authors=s2a("P. Hunt", "M. Sprik", "R. Vuilleumier"), & title="Thermal versus electronic broadening in the density of states of liquid water", & - source="CHEMICAL PHYSICS LETTERS", volume="376", pages="68-74", & + source="Chem. Phys. Lett.", volume="376", pages="68-74", & year=2003, month=7, day=17, doi="10.1016/S0009-2614(03)00954-0") CALL add_reference(key=Guidon2008, & authors=s2a("M. Guidon", "F. Schiffmann", "J. Hutter", "J. VandeVondele"), & title="Ab initio molecular dynamics using hybrid density functionals", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="128", pages="214104", & + source="J. Chem. Phys.", volume="128", pages="214104", & year=2008, month=6, day=7, doi="10.1063/1.2931945") CALL add_reference(key=Stewart1982, & authors=s2a("J. J. P. Stewart", "P. Csaszar", "P. Pulay"), & title="Fast semi-empirical calculations", & - source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="3", pages="227-228", & + source="J. Comput. Chem.", volume="3", pages="227-228", & year=1982, doi="10.1002/jcc.540030214") CALL add_reference(key=Tao2003, & authors=s2a("J. M. Tao", "J. P. Perdew", "V. N. Staroverov", "G. E. Scuseria"), & title="Climbing the density functional ladder: Nonempirical meta-generalized "// & "gradient approximation designed for molecules and solids", & - source="PHYSICAL REVIEW LETTERS", volume="91", pages="146401", & + source="Phys. Rev. Lett.", volume="91", pages="146401", & year=2003, month=10, day=3, doi="10.1103/PhysRevLett.91.146401") CALL add_reference(key=VandeVondele2006, & authors=s2a("J. VandeVondele", "M. Iannuzzi", "J. Hutter"), & - title="Large scale condensed matter calculations using the gaussian and "// & + title="Large scale condensed matter calculations using the Gaussian and "// & "augmented plane waves method", & source="Computer Simulations in Condensed Matter Systems: "// & "From Materials to Chemical Biology, Vol 1", volume="703", pages="287-314", & @@ -699,34 +696,34 @@ CONTAINS authors=s2a("S. Grimme"), & title="Semiempirical GGA-type density functional constructed with "// & "a long-range dispersion correction", & - source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="27", pages="1787-1799", & + source="J. Comput. Chem.", volume="27", pages="1787-1799", & year=2006, month=11, day=30, doi="10.1002/jcc.20495") CALL add_reference(key=Grimme2010, & authors=s2a("S. Grimme", "J. Antony", "S. Ehrlich", "H. Krieg"), & title="A consistent and accurate ab initio parametrization of density "// & "functional dispersion correction (DFT-D) for the 94 elements H-Pu", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="132", pages="154104", & + source="J. Chem. Phys.", volume="132", pages="154104", & year=2010, month=4, day=21, doi="10.1063/1.3382344") CALL add_reference(key=Grimme2011, & authors=s2a("S. Grimme", "S. Ehrlich", "L. Goerigk"), & title="Effect of the damping function in dispersion corrected density functional theory", & - source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="32", pages="1456", & + source="J. Comput. Chem.", volume="32", pages="1456", & year=2011, doi="10.1002/jcc.21759") CALL add_reference(key=Grimme2013, & authors=s2a("S. Grimme"), & title="A simplified Tamm-Dancoff density functional approach for the "// & "electronic excitation spectra of very large molecules", & - source="The Journal of Chemical Physics", volume="138", pages="244104", & + source="J. Chem. Phys.", volume="138", pages="244104", & year=2013, doi="10.1063/1.4811331") CALL add_reference(key=Grimme2016, & authors=s2a("S. Grimme", "C. Bannwarth"), & title="Ultra-fast computation of electronic spectra for large systems by "// & "tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)", & - source="The Journal of Chemical Physics", volume="145", pages="054103", & + source="J. Chem. Phys.", volume="145", pages="054103", & year=2016, doi="10.1063/1.4959605") CALL add_reference(key=Grimme2017, & @@ -734,110 +731,110 @@ CONTAINS title="A Robust and Accurate Tight-Binding Quantum Chemical Method for "// & "Structures, Vibrational Frequencies, and Noncovalent Interactions of "// & "Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86)", & - source="Journal of Chemical Theory and Computation", volume="13", pages="1989", & + source="J. Chem. Theory Comput.", volume="13", pages="1989", & year=2017, doi="10.1021/acs.jctc.7b00118") CALL add_reference(key=Branduardi2007, & authors=s2a("D. Branduardi", "F. L. Gervasio", "M. Parrinello"), & title="From A to B in free energy space", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="126", pages="054103", & + source="J. Chem. Phys.", volume="126", pages="054103", & year=2007, month=2, day=7, doi="10.1063/1.2432340") CALL add_reference(key=Schenter2008, & authors=s2a("D. T. Chang", "G. K. Schenter", "B. C. Garrett"), & title="Self-consistent polarization neglect of diatomic differential overlap: "// & "Applications to water clusters", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="128", pages="164111", & + source="J. Chem. Phys.", volume="128", pages="164111", & year=2008, month=4, day=28, doi="10.1063/1.2905230") CALL add_reference(key=Proynov2007, & authors=s2a("E. Proynov", "Z. Gan", "J. Kong"), & title="Analytical representation of the Becke-Roussel exchange functional", & - source="CHEMICAL PHYSICS LETTERS", volume="455", pages="103-109", & + source="Chem. Phys. Lett.", volume="455", pages="103-109", & year=2008, month=3, day=31, doi="10.1016/j.cplett.2008.02.039") CALL add_reference(key=BeckeRoussel1989, & authors=s2a("A. D. Becke", "M. R. Roussel"), & - title="EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL", & - source="PHYSICAL REVIEW A", volume="39", pages="3761-3767", & + title="Exchange holes in inhomogeneous systems: A coordinate-space model", & + source="Phys. Rev. A", volume="39", pages="3761-3767", & year=1989, month=4, day=15, doi="10.1103/PhysRevA.39.3761") CALL add_reference(key=Becke1997, & authors=s2a("A. D. Becke"), & title="Density-functional thermochemistry . 5. "// & "Systematic optimization of exchange-correlation functionals", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="107", & + source="J. Chem. Phys.", volume="107", pages="8554-8560", & year=1997, doi="10.1063/1.475007") CALL add_reference(key=Ricci2003, & authors=s2a("A. Ricci", "G. Ciccotti"), & title="Algorithms for Brownian dynamics", & - source="MOLECULAR PHYSICS", volume="101", pages="1927-1931", & + source="Mol. Phys.", volume="101", pages="1927-1931", & year=2003, month=6, day=20, doi="10.1080/0026897031000108113") CALL add_reference(key=Kolafa2004, & authors=s2a("J. Kolafa"), & title="Time-reversible always stable predictor-corrector method for "// & "molecular dynamics of polarizable molecules", & - source="JOURNAL OF COMPUTATIONAL CHEMISTRY", volume="25", pages="335-342", & + source="J. Comput. Chem.", volume="25", pages="335-342", & year=2004, month=2, doi="10.1002/jcc.10385") CALL add_reference(key=Kuhne2007, & - authors=s2a("T. D. Kuhne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), & + authors=s2a("T. D. Kühne", "M. Krack", "F. R. Mohamed", "M. Parrinello"), & title="Efficient and accurate Car-Parrinello-like approach to "// & "Born-Oppenheimer molecular dynamics", & - source="PHYSICAL REVIEW LETTERS", volume="98", pages="066401", & + source="Phys. Rev. Lett.", volume="98", pages="066401", & year=2007, month=2, day=9, doi="10.1103/PhysRevLett.98.066401") CALL add_reference(key=Rengaraj2020, & authors=s2a("V. Rengaraj", "M. Lass", "C. Plessl", "T. D. Kuhne"), & title="Accurate Sampling with Noisy Forces from Approximate Computing", & - source="COMPUTATION", volume="8", pages="39", & + source="Computation", volume="8", pages="39", & year=2020, month=4, doi="10.3390/computation8020039") CALL add_reference(key=Kunert2003, & authors=s2a("T. Kunert", "R. Schmidt"), & title="Non-adiabatic quantum molecular dynamics: "// & "General formalism and case study H-2(+) in strong laser fields", & - source="EUROPEAN PHYSICAL JOURNAL D", volume="25", & + source="Eur. Phys. J. D", volume="25", pages="15-24", & year=2003, month=7, doi="10.1140/epjd/e2003-00086-8") CALL add_reference(key=Ceriotti2009, & authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), & title="Langevin equation with colored noise for constant-temperature "// & "molecular dynamics simulations", & - source="PHYSICAL REVIEW LETTERS", volume="102", pages="020601", & + source="Phys. Rev. Lett.", volume="102", pages="020601", & year=2009, month=1, day=16, doi="10.1103/PhysRevLett.102.020601") CALL add_reference(key=Ceriotti2009b, & authors=s2a("M. Ceriotti", "G. Bussi", "M. Parrinello"), & title="Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat", & - source="PHYSICAL REVIEW LETTERS", volume="103", pages="030603", & + source="Phys. Rev. Lett.", volume="103", pages="030603", & year=2009, month=7, day=17, doi="10.1103/PhysRevLett.103.030603") CALL add_reference(key=Guidon2009, & authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), & title="Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations "// & "Using Gaussian Basis Sets", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="5", pages="3010-3021", & + source="J. Chem. Theory Comput.", volume="5", pages="3010-3021", & year=2009, month=11, doi="10.1021/ct900494g") CALL add_reference(key=BarducBus2008, & authors=s2a("A. Barducci", "G. Bussi", "M. Parrinello"), & title="Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method", & - source="PHYSICAL REVIEW LETTERS", volume="100", pages="020603", & + source="Phys. Rev. Lett.", volume="100", pages="020603", & year=2008, month=1, day=18, doi="10.1103/PhysRevLett.100.020603") CALL add_reference(key=Guidon2010, & authors=s2a("M. Guidon", "J. Hutter", "J. VandeVondele"), & title="Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="6", pages="2348-2364", & + source="J. Chem. Theory Comput.", volume="6", pages="2348-2364", & year=2010, month=8, doi="10.1021/ct1002225") CALL add_reference(key=Marques2012, & authors=s2a("M. A. L. Marques", "M. J. T. Oliveira", "T. Burnus"), & title="LIBXC: A library of exchange and correlation functionals for density functional theory", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="183", pages="2272-2281", & + source="Comput. Phys. Commun.", volume="183", pages="2272-2281", & year=2012, month=10, doi="10.1016/j.cpc.2012.05.007") CALL add_reference(key=Lehtola2018, & @@ -850,66 +847,66 @@ CONTAINS CALL add_reference(key=Jones2011, & authors=s2a("A. Jones", "B. Leimkuhler"), & title="Adaptive stochastic methods for sampling driven molecular systems", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="135", pages="084125", & + source="J. Chem. Phys.", volume="135", pages="084125", & year=2011, month=8, day=28, doi="10.1063/1.3626941") CALL add_reference(key=Bernstein2012, & authors=s2a("N. Bernstein", "C. Varnai", "I. Solt", "S. A. Winfield", & "M. C. Payne", "I. Simon", "M. Fuxreiter", "G. Csanyi"), & title="QM/MM simulation of liquid water with an adaptive quantum region", & - source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="14", pages="646-656", & + source="Phys. Chem. Chem. Phys.", volume="14", pages="646-656", & year=2012, doi="10.1039/c1cp22600b") CALL add_reference(key=Bernstein2009, & authors=s2a("N. Bernstein", "J. R. Kermode", "G. Csanyi"), & title="Hybrid atomistic simulation methods for materials systems", & - source="REPORTS ON PROGRESS IN PHYSICS", volume="72", pages="026501", & + source="Rep. Prog. Phys.", volume="72", pages="026501", & year=2009, month=2, day=1, doi="10.1088/0034-4885/72/2/026501") CALL add_reference(key=Dick1958, & authors=s2a("B. G. Dick", "A. W. Overhauser"), & title="Theory of the Dielectric Constants of Alkali Halide Crystals", & - source="Phys. Rev.", volume="112", & + source="Phys. Rev.", volume="112", pages="90", & year=1958, month=10, day=1, doi="10.1103/PhysRev.112.90") CALL add_reference(key=Mitchell1993, & authors=s2a("P. J. Mitchell", "D. Fincham"), & title="Shell model simulations by adiabatic dynamics", & - source="J. Phys.: Condens. Matter", volume="5", & + source="J. Phys. Condens. Matter", volume="5", pages="1031", & year=1993, month=2, day=22, doi="10.1088/0953-8984/5/8/006") CALL add_reference(key=Devynck2012, & authors=s2a("F. Devynck", "M. Iannuzzi", "M. Krack"), & title="Frenkel pair recombinations in UO2: Importance of explicit "// & "description of polarizability in core-shell molecular dynamics simulations", & - source="Phys. Rev. B", volume="85", & + source="Phys. Rev. B", volume="85", pages="184103", & year=2012, month=5, day=15, doi="10.1103/PhysRevB.85.184103") CALL add_reference(key=VandeVondele2012, & authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), & title="Linear Scaling Self-Consistent Field Calculations with "// & "Millions of Atoms in the Condensed Phase", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="8", pages="3565-3573", & + source="J. Chem. Theory Comput.", volume="8", pages="3565-3573", & year=2012, month=10, doi="10.1021/ct200897x") CALL add_reference(key=Niklasson2003, & authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), & title="Trace resetting density matrix purification in O(N) self-consistent-field theory", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="118", pages="8611-8620", & + source="J. Chem. Phys.", volume="118", pages="8611-8620", & year=2003, month=5, day=15, doi="10.1063/1.1559913") CALL add_reference(key=Shao2003, & authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), & title="Curvy steps for density matrix-based energy minimization: "// & "Application to large-scale self-consistent-field calculations", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="118", pages="6144-6151", & + source="J. Chem. Phys.", volume="118", pages="6144-6151", & year=2003, month=4, day=8, doi="10.1063/1.1558476") CALL add_reference(key=VandeVondele2002, & authors=s2a("J. VandeVondele", "U. Rothlisberger"), & title="Canonical adiabatic free energy sampling (CAFES): "// & "A novel method for the exploration of free energy surfaces", & - source="JOURNAL OF PHYSICAL CHEMISTRY B", volume="106", pages="203-208", & + source="J. Phys. Chem. B", volume="106", pages="203-208", & year=2002, month=1, day=10, doi="10.1021/jp013346k") CALL add_reference(key=Dion2004, & @@ -929,7 +926,7 @@ CONTAINS authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), & title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// & "An Efficient and Massively Parallel Gaussian and Plane Waves Approach", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="8", pages="4177-4188", & + source="J. Chem. Theory Comput.", volume="8", pages="4177-4188", & year=2012, month=11, doi="10.1021/ct300531w") CALL add_reference(key=Sabatini2013, & @@ -941,87 +938,87 @@ CONTAINS CALL add_reference(key=Walewski2014, & authors=s2a("L. Walewski", "H. Forbert", "D. Marx"), & title="Reactive path integral quantum simulations of molecules solvated in superfluid helium", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="185", pages="884-899", & + source="Comput. Phys. Commun.", volume="185", pages="884-899", & year=2014, month=3, doi="10.1016/j.cpc.2013.12.011") CALL add_reference(key=Delben2013, & authors=s2a("M. Del Ben", "J. Hutter", "J. VandeVondele"), & title="Electron Correlation in the Condensed Phase from a Resolution of "// & "Identity Approach Based on the Gaussian and Plane Waves Scheme", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", pages="2654-2671", & + source="J. Chem. Theory Comput.", volume="9", pages="2654-2671", & year=2013, month=6, doi="10.1021/ct4002202") CALL add_reference(key=Kikuchi2009, & authors=s2a("Y. Kikuchi", "Y. Imamura", "H. Nakai"), & title="One-Body Energy Decomposition Schemes Revisited: Assessment of "// & "Mulliken-, Grid-, and Conventional Energy Density Analyses", & - source="INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY", volume="109", pages="2464-2473", & + source="Int. J. Quantum Chem.", volume="109", pages="2464-2473", & year=2009, month=9, doi="10.1002/qua.22017") CALL add_reference(key=Putrino2000, & authors=s2a("A. Putrino", "D. Sebastiani", "M. Parrinello"), & title="Generalized Variational Density Functional Perturbation Theory", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="113", pages="7102-7109", & + source="J. Chem. Phys.", volume="113", pages="7102-7109", & year=2000, month=11, doi="10.1063/1.1312830") CALL add_reference(key=Tran2013, & authors=s2a("F. Tran", "J. Hutter"), & title="Nonlocal van der Waals functionals: The case of rare-gas dimers and solids", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="138", pages="204103", & + source="J. Chem. Phys.", volume="138", pages="204103", & year=2013, month=5, day=28, doi="10.1063/1.4807332") CALL add_reference(key=Putrino2002, & authors=s2a("A. Putrino", "M. Parrinello"), & title="Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations", & - source="PHYSICAL REVIEW LETTERS", volume="88", pages="176401", & + source="Phys. Rev. Lett.", volume="88", pages="176401", & year=2002, month=4, day=29, doi="10.1103/PhysRevLett.88.176401") CALL add_reference(key=Sebastiani2001, & authors=s2a("D. Sebastiani", "M. Parrinello"), & title="A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems", & - source="THE JOURNAL OF PHYSICAL CHEMISTRY A", volume="105", pages="1951-1958", & + source="J. Phys. Chem. A", volume="105", pages="1951-1958", & year=2001, month=3, doi="10.1021/jp002807j") CALL add_reference(key=Weber2009, & authors=s2a("V. Weber", "M. Iannuzzi", "S. Giani", "J. Hutter", "R. Declerck", "M. Waroduier"), & title="Magnetic Linear Response Properties Calculations with the "// & "Gaussian and Augmanted-Plane-Wave Method", & - source="THE JOURNAL OF CHEMICAL PHYSICS", volume="131", pages="014106", & + source="J. Chem. Phys.", volume="131", pages="014106", & year=2009, month=7, day=7, doi="10.1063/1.3156803") CALL add_reference(key=Golze2013, & authors=s2a("D. Golze", "M. Iannuzzi", "M. T. Nguyen", "D. Passerone", "J. Hutter"), & title="Simulation of Adsorption Processes at Metallic Interfaces: "// & "An Image Charge Augmented QM/MM Approach", & - source="Journal of Chemical Theory and Computation", volume="9", pages="5086-5097", & + source="J. Chem. Theory Comput.", volume="9", pages="5086-5097", & year=2013, month=11, day=12, doi="10.1021/ct400698y") CALL add_reference(key=Golze2015, & authors=s2a("D. Golze", "J. Hutter", "M. Iannuzzi"), & title="Wetting of water on hexagonal boron nitride@Rh(111): "// & "a QM/MM model based on atomic charges derived for nano-structured substrates", & - source="Physical Chemistry Chemical Physics", volume="17", pages="14307-14316", & + source="Phys. Chem. Chem. Phys.", volume="17", pages="14307-14316", & year=2015, month=6, day=14, doi="10.1039/C4CP04638B") CALL add_reference(key=Golze2017a, & authors=s2a("D. Golze", "N. Benedikter", "M. Iannuzzi", "J. Wilhelm", "J. Hutter"), & title="Fast evaluation of solid harmonic Gaussian integrals for local "// & "resolution-of-the-identity methods and range-separated hybrid functionals", & - source="The Journal of Chemical Physics", volume="146", pages="034105", & + source="J. Chem. Phys.", volume="146", pages="034105", & year=2017, month=1, day=17, doi="10.1063/1.4973510") CALL add_reference(key=Golze2017b, & authors=s2a("D. Golze", "M. Iannuzzi", "J. Hutter"), & title="Local Fitting of the Kohn-Sham Density in a Gaussian and "// & "Plane Waves Scheme for Large-Scale Density Functional Theory Simulations", & - source="Journal of Chemical Theory and Computation", volume="13", pages="2202-2214", & + source="J. Chem. Theory Comput.", volume="13", pages="2202-2214", & year=2017, month=5, day=17, doi="10.1021/acs.jctc.7b00148") CALL add_reference(key=Fattebert2002, & authors=s2a("J. L. Fattebert", "F. Gygi"), & title="Density functional theory for efficient ab initio "// & "molecular dynamics simulations in solution", & - source="J. Comput. Chem.", volume="23", & + source="J. Comput. Chem.", volume="23", pages="662-666", & year=2002, month=3, day=18, doi="10.1002/jcc.10069") CALL add_reference(key=Andreussi2012, & @@ -1032,15 +1029,15 @@ CONTAINS CALL add_reference(key=Tuckerman1992, & authors=s2a("M. Tuckerman", "B. J. Berne", "G. J. Martyna"), & - title="REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="97", pages="1990-2001", & + title="Reversible multiple time scale molecular dynamics", & + source="J. Chem. Phys.", volume="97", pages="1990-2001", & year=1992, month=8, day=1, doi="10.1063/1.463137") CALL add_reference(key=Goedecker2004, & authors=s2a("S. Goedecker"), & title="Minima hopping: An efficient search method for the global minimum of "// & "the potential energy surface of complex molecular systems", & - source="Journal of Chemical Physics", volume="120", pages="9911-9917", & + source="J. Chem. Phys.", volume="120", pages="9911-9917", & year=2004, doi="10.1063/1.1724816") CALL add_reference(key=Khaliullin2007, & @@ -1048,20 +1045,20 @@ CONTAINS "A. T. Bell", "M. Head-Gordon"), & title="Unravelling the origin of intermolecular interactions using "// & "absolutely localized molecular orbitals", & - source="Journal of Physical Chemistry A", volume="111", pages="8753-8765", & + source="J. Phys. Chem. A", volume="111", pages="8753-8765", & year=2007, doi="10.1021/jp073685z") CALL add_reference(key=Khaliullin2008, & authors=s2a("R. Z. Khaliullin", "A. T. Bell", "M. Head-Gordon"), & title="Analysis of charge transfer effects in molecular complexes "// & "based on absolutely localized molecular orbitals", & - source="Journal of Chemical Physics", volume="128", pages="184112", & + source="J. Chem. Phys.", volume="128", pages="184112", & year=2008, doi="10.1063/1.2912041") CALL add_reference(key=Khaliullin2013, & authors=s2a("R. Z. Khaliullin", "J. VandeVondele", "J. Hutter"), & title="Efficient Linear-Scaling Density Functional Theory for Molecular Systems", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", pages="4421-4427", & + source="J. Chem. Theory Comput.", volume="9", pages="4421-4427", & year=2013, month=10, doi="10.1021/ct400595k") CALL add_reference(key=Hutter2014, & @@ -1073,34 +1070,34 @@ CONTAINS CALL add_reference(key=Kantorovich2008, & authors=s2a("L. Kantorovich"), & title="Generalized Langevin equation for solids. I. Rigorous derivation and main properties", & - source="PHYSICAL REVIEW B", volume="78", pages="094304", & + source="Phys. Rev. B", volume="78", pages="094304", & year=2008, month=9, doi="10.1103/PhysRevB.78.094304") CALL add_reference(key=Kantorovich2008a, & authors=s2a("L. Kantorovich", "N. Rompotis"), & title="Generalized Langevin equation for solids. II. Stochastic boundary "// & "conditions for nonequilibrium molecular dynamics simulations", & - source="PHYSICAL REVIEW B", volume="78", pages="094305", & + source="Phys. Rev. B", volume="78", pages="094305", & year=2008, month=9, doi="10.1103/PhysRevB.78.094305") CALL add_reference(key=Niklasson2014, & authors=s2a("E. Rubensson", "A. Niklasson"), & title="Interior Eigenvalues from Density Matrix Expansions in "// & "Quantum Mechanical Molecular Dynamics", & - source="SIAM Journal on Scientific Computing", volume="36", pages="B147-B170", & + source="SIAM J. Sci. Comput.", volume="36", pages="B147-B170", & year=2014, month=3, doi="10.1137/130911585") CALL add_reference(key=Borstnik2014, & authors=s2a("U. Borstnik", "J. VandeVondele", "V. Weber", "J. Hutter"), & title="Sparse matrix multiplication: The distributed block-compressed sparse row library", & - source="PARALLEL COMPUTING", volume="40", pages="47-58", & + source="Parallel Comput.", volume="40", pages="47-58", & year=2014, month=5, doi="10.1016/j.parco.2014.03.012") CALL add_reference(key=Rayson2009, & authors=s2a("M. J. Rayson", "P. R. Briddon"), & title="Highly efficient method for Kohn-Sham density functional "// & "calculations of 500-10 000 atom systems", & - source="PHYSICAL REVIEW B", volume="80", pages="205104", & + source="Phys. Rev. B", volume="80", pages="205104", & year=2009, month=11, doi="10.1103/PhysRevB.80.205104") CALL add_reference(key=Merlot2014, & @@ -1108,60 +1105,60 @@ CONTAINS "T. Kjaergaard", "T. Helgaker", "S. Reine"), & title="Charge-constrained auxiliary-density-matrix methods for the "// & "Hartree-Fock exchange contribution", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="141", pages="094104", & + source="J. Chem. Phys.", volume="141", pages="094104", & year=2014, month=9, doi="10.1063/1.4894267") CALL add_reference(key=Lin2009, & authors=s2a("L. Lin", "J. F. Lu", "L. X. Ying", "R. Car", "W. N. E"), & - title="FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX "// & - "WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS", & - source="COMMUNICATIONS IN MATHEMATICAL SCIENCES", volume="7", pages="755-777", & + title="Fast algorithm for extracting the diagonal of the inverse matrix with "// & + "application to the electronic structure analysis of metallic systems", & + source="Commun. Math. Sci.", volume="7", pages="755-777", & year=2009, month=9, doi="10.4310/CMS.2009.v7.n3.a12") CALL add_reference(key=Lin2013, & authors=s2a("L. Lin", "M. Chen", "C. Yang", "L. He"), & title="Accelerating atomic orbital-based electronic structure calculation "// & "via pole expansion and selected inversion", & - source="JOURNAL OF PHYSICS-CONDENSED MATTER", volume="25", pages="295501", & + source="J. Phys. Condens. Matter", volume="25", pages="295501", & year=2013, month=7, day=24, doi="10.1088/0953-8984/25/29/295501") CALL add_reference(key=DelBen2015, & authors=s2a("M. Del Ben", "O. Schuett", "T. Wentz", "P. Messmer", "J. Hutter", "J. VandeVondele"), & title="Enabling simulation at the fifth rung of DFT: "// & "Large scale RPA calculations with excellent time to solution", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="187", pages="120-129", & + source="Comput. Phys. Commun.", volume="187", pages="120-129", & year=2015, month=2, doi="10.1016/j.cpc.2014.10.021") CALL add_reference(key=Souza2002, & authors=s2a("I. Souza", "J. Iniguez", "D. Vanderbilt"), & title="First-principles approach to insulators in finite electric fields", & - source="PHYSICAL REVIEW LETTERS", volume="89", pages="117602", & + source="Phys. Rev. Lett.", volume="89", pages="117602", & year=2002, month=9, doi="10.1103/PhysRevLett.89.117602") CALL add_reference(key=Umari2002, & authors=s2a("P. Umari", "A. Pasquarello"), & title="Ab initio molecular dynamics in a finite homogeneous electric field", & - source="PHYSICAL REVIEW LETTERS", volume="89", pages="157602", & + source="Phys. Rev. Lett.", volume="89", pages="157602", & year=2002, month=10, doi="10.1103/PhysRevLett.89.157602") CALL add_reference(key=Stengel2009, & authors=s2a("M. Stengel", "N. A. Spaldin", "D. Vanderbilt"), & title="Ab initio molecular dynamics in a finite homogeneous electric field "// & "Electric displacement as the fundamental variable in electronic-structure calculations", & - source="NATURE PHYSICS", volume="5", pages="304-308", & + source="Nat. Phys.", volume="5", pages="304-308", & year=2009, month=4, doi="10.1038/NPHYS1185") CALL add_reference(key=Luber2014, & authors=s2a("S. Luber", "M. Iannuzzi", "J. Hutter"), & title="Raman spectra from ab initio molecular dynamics and its "// & "application to liquid S-methyloxirane", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="141", pages="094503", & + source="J. Chem. Phys.", volume="141", pages="094503", & year=2014, month=9, day=7, doi="10.1063/1.4894425") CALL add_reference(key=Berghold2011, & authors=s2a("G. Berghold", "M. Parrinello", "J. Hutter"), & title="Polarized atomic orbitals for linear scaling methods", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="116", pages="1800-1810", & + source="J. Chem. Phys.", volume="116", pages="1800-1810", & year=2002, month=2, day=1, doi="10.1063/1.1431270") CALL add_reference(key=DelBen2015b, & @@ -1169,85 +1166,85 @@ CONTAINS title="Forces and stress in second order Moller-Plesset perturbation theory "// & "for condensed phase systems within the resolution-of-identity "// & "Gaussian and plane waves approach", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="143", pages="102803", & + source="J. Chem. Phys.", volume="143", pages="102803", & year=2015, month=9, day=14, doi="10.1063/1.4919238") CALL add_reference(key=Campana2009, & authors=s2a("C. Campana", "B. Mussard", "T. K. Woo"), & title="Electrostatic Potential Derived Atomic Charges for "// & "Periodic Systems Using a Modified Error Functional", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="5", pages="2866", & + source="J. Chem. Theory Comput.", volume="5", pages="2866", & year=2009, month=10, day=13, doi="10.1021/ct9003405") CALL add_reference(key=Schiffmann2015, & authors=s2a("F. Schiffmann", "J. VandeVondele"), & title="Efficient preconditioning of the electronic structure problem in "// & "large scale ab initio molecular dynamics simulations", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="142", pages="244117", & + source="J. Chem. Phys.", volume="142", pages="244117", & year=2015, month=6, day=28, doi="10.1063/1.4922988") CALL add_reference(key=Bruck2014, & authors=s2a("S. Bruck", "M. Calderara", "M. H. Bani-Hashemian", "J. VandeVondele", "M. Luisier"), & title="Towards ab-initio simulations of nanowire field-effect transistors", & - source="2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE)", & + source="2014 International Workshop on Computational Electronics (IWCE)", & year=2014, doi="10.1109/IWCE.2014.6865831") CALL add_reference(key=Rappe1992, & authors=s2a("A. K. Rappe", "C. J. Casewit", "K. S. Colwell", "W. A. Goddard", "W. M. Skiff"), & title="UFF, a full periodic table force field for molecular mechanics "// & "and molecular dynamics simulations", & - source="JOURNAL OF THE AMERICAN CHEMICAL SOCIETY", volume="114", pages="10024-10035", & + source="J. Am. Chem. Soc.", volume="114", pages="10024-10035", & year=1992, month=12, day=1, doi="10.1021/ja00051a040") CALL add_reference(key=Monkhorst1976, & authors=s2a("H. J. Monkhorst", "J. D. Pack"), & title="Special points for Brillouin-zone integrations", & - source="PHYSICAL REVIEW B", volume="13", pages="5188-5192", & + source="Phys. Rev. B", volume="13", pages="5188-5192", & year=1976, doi="10.1103/PhysRevB.13.5188") CALL add_reference(key=MacDonald1978, & authors=s2a("A. H. MacDonald"), & title="Comment on special points for Brillouin-zone integrations", & - source="PHYSICAL REVIEW B", volume="18", pages="5897-5899", & + source="Phys. Rev. B", volume="18", pages="5897-5899", & year=1978, doi="10.1103/PhysRevB.18.5897") CALL add_reference(key=Gilbert2008, & authors=s2a("A. T. B. Gilbert", "N. A. Besley", "P. M. W. Gill"), & title="Self-consistent field calculations of excited states using the "// & "maximum overlap method (MOM)", & - source="THE JOURNAL OF PHYSICAL CHEMISTRY A", volume="112", pages="13164-13171", & + source="J. Phys. Chem. A", volume="112", pages="13164-13171", & year=2008, month=8, day=26, doi="10.1021/jp801738f") CALL add_reference(key=Barca2018, & authors=s2a("G. M. J. Barca", "A. T. B. Gilbert", "P. M. W. Gill"), & title="Simple models for difficult electronic excitations", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="14", pages="1501-1509", & + source="J. Chem. Theory Comput.", volume="14", pages="1501-1509", & year=2018, doi="10.1021/acs.jctc.7b00994") CALL add_reference(key=Schonherr2014, & authors=s2a("M. Schonherr", "B. Slater", "J. Hutter", "J. VandeVondele"), & title="Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, "// & "and an Assessment of Density Functional Theory", & - source="JOURNAL OF PHYSICAL CHEMISTRY B", volume="118", pages="590-596", & + source="J. Phys. Chem. B", volume="118", pages="590-596", & year=2014, month=1, day=16, doi="10.1021/jp4103355") CALL add_reference(key=Ceriotti2014, & authors=s2a("M. Ceriotti", "J. More", "D. E. Manolopoulos"), & title="i-PI: A Python interface for ab initio path integral molecular dynamics simulations", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="185", pages="1019-1026", & + source="Comput. Phys. Commun.", volume="185", pages="1019-1026", & year=2014, month=3, doi="10.1016/j.cpc.2013.10.027") CALL add_reference(key=BaniHashemian2016, & authors=s2a("M. H. Bani-Hashemian", "S. Bruck", "M. Luisier", "J. VandeVondele"), & title="A generalized Poisson solver for first-principles device simulations", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="144", pages="044113", & + source="J. Chem. Phys.", volume="144", pages="044113", & year=2016, month=1, day=28, doi="10.1063/1.4940796") CALL add_reference(key=Kapil2016, & authors=s2a("V. Kapil", "J. VandeVondele", "M. Ceriotti"), & title="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", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="144", pages="054111", & + source="J. Chem. Phys.", volume="144", pages="054111", & year=2016, month=2, day=7, doi="10.1063/1.4941091") CALL add_reference(key=Heinzmann1976, & @@ -1267,34 +1264,34 @@ CONTAINS authors=s2a("V. V. Rybkin", "J. VandeVondele"), & title="Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: "// & "From Molecular Radicals to F-Centers in Solids", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="2214-2223", & + source="J. Chem. Theory Comput.", volume="12", pages="2214-2223", & year=2016, month=5, doi="10.1021/acs.jctc.6b00015") CALL add_reference(key=West2006, & authors=s2a("D. West", "S. K. Estreicher"), & title="First-Principles Calculations of Vibrational Lifetimes and Decay Channels:"// & " Hydrogen-Related Modes in Si", & - source="PHYSICAL REVIEW LETTERS", volume="96", pages="115504", & + source="Phys. Rev. Lett.", volume="96", pages="115504", & year=2006, doi="10.1103/PhysRevLett.96.115504") CALL add_reference(key=Bates2013, & authors=s2a("J. E. Bates"), & title="Communication: Random phase approximation renormalized many-body perturbation theory", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="139", pages="171103", & + source="J. Chem. Phys.", volume="139", pages="171103", & year=2013, month=11, day=7, doi="10.1063/1.4827254") CALL add_reference(key=Andermatt2016, & authors=s2a("S. Andermatt", "J. Cha", "F. Schiffmann", "J. VandeVondele"), & title="Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer "// & "and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="3214-3227", & + source="J. Chem. Theory Comput.", volume="12", pages="3214-3227", & year=2016, month=7, doi="10.1021/acs.jctc.6b00398") CALL add_reference(key=Zhu2016, & authors=s2a("L. Zhu", "M. Amsler", "T. Fuhrer", "B. Schaefer", "S. Faraji", "S. Rostami", & "S. A. Ghasemi", "A. Sadeghi", "M. Grauzinyte", "C. Wolverton", "S. Goedecker"), & title="A fingerprint based metric for measuring similarities of crystalline structures", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="144", pages="034203", & + source="J. Chem. Phys.", volume="144", pages="034203", & year=2016, month=1, day=21, doi="10.1063/1.4940026") CALL add_reference(key=Schuett2016, & @@ -1307,57 +1304,58 @@ CONTAINS authors=s2a("C. Schran", "J. Behler", "D. Marx"), & title="Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: "// & "Protonated Water Clusters as Testing Ground", & - source="Journal of Chemical Theory and Computation", volume="16", & + source="J. Chem. Theory Comput.", volume="16", pages="88-99", & year=2020, doi="10.1021/acs.jctc.9b00805") CALL add_reference(key=Schran2020b, & authors=s2a("C. Schran", "K. Brezina", "O. Marsalek"), & title="Committee neural network potentials control generalization errors and enable active learning", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="153", & + source="J. Chem. Phys.", volume="153", pages="104105", & year=2020, doi="10.1063/5.0016004") CALL add_reference(key=Behler2007, & authors=s2a("J. Behler", "M. Parrinello"), & title="Generalized neural-network representation of high-dimensional potential-energy surfaces", & - source="PHYSICAL REVIEW LETTERS", volume="98", pages="146401", & + source="Phys. Rev. Lett.", volume="98", pages="146401", & year=2007, doi="10.1103/PhysRevLett.98.146401") CALL add_reference(key=Behler2011, & authors=s2a("J. Behler"), & title="Atom-centered symmetry functions for constructing high-dimensional neural network potentials", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="134", & + source="J. Chem. Phys.", volume="134", pages="074106", & year=2011, doi="10.1063/1.3553717") CALL add_reference(key=Lu2004, & authors=s2a("W. C. Lu", "C. Z. Wang", "M. W. Schmidt", "L. Bytautas", "K. M. Ho", "K. Ruedenberg"), & title="Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio "// & "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="120", pages="2629-2637", & + source="J. Chem. Phys.", volume="120", pages="2629-2637", & year=2004, month=2, day=8, doi="10.1063/1.1638731") CALL add_reference(key=Migliore2009, & authors=s2a("A. Migliore"), & - title="Full-electron calculation of effective electronic couplings and", & - source="The Journal of Chemical Physics", volume="131", & + title="Full-electron calculation of effective electronic couplings and excitation energies of charge "// & + "transfer states: Application to hole transfer in DNA stacks ", & + source="J. Chem. Phys.", volume="131", pages="114113", & year=2009, doi="10.1063/1.3232007") CALL add_reference(key=Mavros2015, & authors=s2a("M. G. Mavros", "T. Van Voorhis"), & title="Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer", & - source="The Journal of Chemical Physics", volume="143", & + source="J. Chem. Phys.", volume="143", pages="231102", & year=2015, doi="10.1063/1.4938103") CALL add_reference(key=Becke1988b, & authors=s2a("A. D. Becke"), & title="A multicenter numerical integration scheme for polyatomic molecules", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="88", pages="2547-2553", & + source="J. Chem. Phys.", volume="88", pages="2547-2553", & year=1988, doi="10.1063/1.454033") CALL add_reference(key=Holmberg2017, & authors=s2a("N. Holmberg", "K. Laasonen"), & title="Efficient Constrained Density Functional Theory Implementation for Simulation of "// & "Condensed Phase Electron Transfer Reactions", & - source="Journal of Chemical Theory and Computation", volume="13", & + source="J. Chem. Theory Comput.", volume="13", pages="587-601", & year=2017, doi="10.1021/acs.jctc.6b01085") CALL add_reference(key=Marek2014, & @@ -1365,84 +1363,84 @@ CONTAINS "T. Auckenthaler", "A. Heinecke", "H. Bungartz", "H. Lederer"), & title="The ELPA library: scalable parallel eigenvalue solutions for "// & "electronic structure theory and computational science", & - source="Journal of Physics: Condensed Matter", volume="26", & + source="J. Phys. Condens. Matter", volume="26", pages="213201", & year=2014, doi="10.1088/0953-8984/26/21/213201") CALL add_reference(key=VanVoorhis2015, & authors=s2a("T. VanVoorhis", "M. Welborn", "J. Chen", "L. Wang"), & title="Why many semiempirical molecular orbital fail for liquid water and how to fix them", & - source="Journal of Computational Chemistry", volume="36", & + source="J. Comput. Chem.", volume="36", pages="934-939", & year=2015, doi="10.1002/jcc.23887") CALL add_reference(key=Stoychev2016, & authors=s2a("G. L. Stoychev", "A. A. Auer", "F. Neese"), & title="Automatic Generation of Auxiliary Basis Sets", & - source="Journal of Chemical Theory and Computation", volume="13", pages="554-562", & + source="J. Chem. Theory Comput.", volume="13", pages="554-562", & year=2017, doi="10.1021/acs.jctc.6b01041") CALL add_reference(key=Kondov2007, & authors=s2a("I. Kondov", "M. Cizek", "C. Benesch", "H. Wang", "M. Thoss"), & title="Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: "// & "First-principles description and application to coumarin 343-TiO2", & - source="Journal of Physical Chemistry C", volume="111", pages="11970-11981", & + source="J. Phys. Chem. C", volume="111", pages="11970-11981", & year=2007, doi="10.1021/jp072217m") CALL add_reference(key=Futera2017, & authors=s2a("Z. Futera", "J. Blumberger"), & title="Electronic Couplings for Charge Transfer across Molecule/Metal and "// & "Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach", & - source="Journal Physical Chemistry C", volume="121", pages="19677-19689", & + source="J. Phys. Chem. C", volume="121", pages="19677-19689", & year=2017, doi="10.1021/acs.jpcc.7b06566") CALL add_reference(key=Bailey2006, & authors=s2a("A. R. Rocha", "V. M. Garcia-Suarez", "S. Bailey", "C. Lambert", "J. Ferrer", "S. Sanvito"), & title="Spin and molecular electronics in atomically generated orbital landscapes", & - source="PHYSICAL REVIEW B", volume="73", pages="085414", & + source="Phys. Rev. B", volume="73", pages="085414", & year=2006, doi="10.1103/PhysRevB.73.085414") CALL add_reference(key=Papior2017, & authors=s2a("N. Papior", "N. Lorente", "T. Frederiksen", "A. Garcia", "M. Brandbyge"), & title="Improvements on non-equilibrium and transport Green function techniques", & - source="COMPUTER PHYSICS COMMUNICATIONS", volume="212", pages="8-24", & + source="Comput. Phys. Commun.", volume="212", pages="8-24", & year=2017, doi="10.1016/j.cpc.2016.09.022") CALL add_reference(key=Brieuc2016, & authors=s2a("F. Brieuc", "H. Dammak", "M. Hayoun"), & title="Quantum thermal Bath for Path Integral Molecular Dynamics Simulation", & - source="Journal of Chemical Theory and Computation", volume="12", & + source="J. Chem. Theory Comput.", volume="12", pages="1351-1359", & year=2016, doi="10.1021/acs.jctc.5b01146") CALL add_reference(key=Huang2011, & authors=s2a("C. Huang", "M. Pavone", "E. A. Carter"), & title="Quantum mechanical embedding theory based on a unique embedding potential", & - source="Journal of Chemical Physics", volume="134", pages="154110", & + source="J. Chem. Phys.", volume="134", pages="154110", & year=2011, doi="10.1063/1.3577516") CALL add_reference(key=Heaton_Burgess2007, & authors=s2a("T. Heaton-Burgess", "F. A. Bulat", "W. T. Yang"), & title="Optimized effective potentials in finite basis sets", & - source="PHYSICAL REVIEW LETTERS", volume="98", pages="256401", & + source="Phys. Rev. Lett.", volume="98", pages="256401", & year=2007, doi="10.1103/PhysRevLett.98.256401") CALL add_reference(key=Scheiber2018, & authors=s2a("H. Scheiber", "Y. Shi", "R. Z. Khaliullin"), & title="Compact orbitals enable low-cost linear-scaling ab initio "// & "molecular dynamics for weakly-interacting systems", & - source="The Journal of Chemical Physics", volume="148", pages="231103", & + source="J. Chem. Phys.", volume="148", pages="231103", & year=2018, month=6, day=21, doi="10.1063/1.5029939") CALL add_reference(key=Schuett2018, & authors=s2a("O. Schuett", "J. VandeVondele"), & title="Machine Learning Adaptive Basis Sets for Efficient Large Scale "// & "Density Functional Theory Simulation", & - source="Journal of Chemical Theory and Computation", volume="14", & + source="J. Chem. Theory Comput.", volume="14", pages="4168-4175", & year=2018, doi="10.1021/acs.jctc.8b00378") CALL add_reference(key=Holmberg2018, & authors=s2a("N. Holmberg", "K. Laasonen"), & title="Diabatic model for electrochemical hydrogen evolution based on "// & "constrained DFT configuration interaction", & - source="The Journal of Chemical Physics", volume="149", pages="104702", & + source="J. Chem. Phys.", volume="149", pages="104702", & year=2018, doi="10.1063/1.5038959") CALL add_reference(key=Togo2018, & @@ -1455,13 +1453,13 @@ CONTAINS authors=s2a("R. Staub", "M. Iannuzzi", "R. Z. Khaliullin", "S. N. Steinmann"), & title="Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions "// & "by Block Localized Wave Functions", & - source="Journal of Chemical Theory and Computation", volume="15", & + source="J. Chem. Theory Comput.", volume="15", pages="265-275", & year=2019, doi="10.1021/acs.jctc.8b00957") CALL add_reference(key=Clabaut2020, & authors=s2a("P. Clabaut", "P. Fleurat-Lessard", "C. Michel", "S. N. Steinmann"), & title="Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces", & - source="Journal of Chemical Theory and Computation", & + source="J. Chem. Theory Comput.", volume="16", pages="4565-4578", & year=2020, doi="10.1021/acs.jctc.0c00091") CALL add_reference(key=Clabaut2021, & @@ -1474,82 +1472,82 @@ CONTAINS authors=s2a("D. Richters", "M. Lass", "A. Walther", "C. Plessl", "T. D. Kuehne"), & title="A General Algorithm to Calculate the Inverse Principal p-th Root of "// & "Symmetric Positive Definite Matrices", & - source="Communications in Computational Physics", volume="25", pages="564-585", & + source="Commun. Comput. Phys.", volume="25", pages="564-585", & year=2018, month=10, doi="10.4208/cicp.OA-2018-0053") CALL add_reference(key=Kruse2012, & authors=s2a("H. Kruse", "S. Grimme"), & title="A geometrical correction for the inter- and intra-molecular basis set superposition error "// & "in Hartree-Fock and density functional theory calculations for large systems", & - source="The Journal of Chemical Physics", volume="136", pages="154101", & + source="J. Chem. Phys.", volume="136", pages="154101", & year=2012, doi="10.1063/1.3700154") CALL add_reference(key=Ren2011, & authors=s2a("X. Ren", "A. Tkatchenko", "P. Rinke", "M. Scheffler"), & title="Beyond the Random-Phase Approximation for the Electron Correlation Energy: "// & "The Importance of Single Excitations", & - source="PHYSICAL REVIEW LETTERS", volume="106", pages="153003", & + source="Phys. Rev. Lett.", volume="106", pages="153003", & year=2011, doi="10.1103/PhysRevLett.106.153003") CALL add_reference(key=Ren2013, & authors=s2a("X. Ren", "P. Rinke", "G. Scuseria", "M. Scheffler"), & title="Renormalized second-order perturbation theory for the electron correlation energy: "// & "Concept, implementation, and benchmarks", & - source="PHYSICAL REVIEW B", volume="88", pages="035120", & + source="Phys. Rev. B", volume="88", pages="035120", & year=2013, doi="10.1103/PhysRevB.88.035120") CALL add_reference(key=Martin2003, & authors=s2a("R. L. Martin"), & title="Natural transition orbitals", & - source="The Journal of Chemical Physics", volume="118", pages="4775-4777", & + source="J. Chem. Phys.", volume="118", pages="4775-4777", & year=2003, doi="10.1063/1.1558471") CALL add_reference(key=Cohen2000, & authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), & title="Total energy density as an interpretative tool", & - source="The Journal of Chemical Physics", volume="113", pages="2990", & + source="J. Chem. Phys.", volume="113", pages="2990", & year=2000, doi="10.1063/1.1286805") CALL add_reference(key=Rogers2002, & authors=s2a("C. L. Rogers", "A. M. Rappe"), & title="Geometric formulation of quantum stress fields", & - source="PHYSICAL REVIEW B", volume="65", pages="224117", & + source="Phys. Rev. B", volume="65", pages="224117", & year=2002, doi="10.1103/PhysRevB.65.224117") CALL add_reference(key=Cohen2000, & authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), & title="Total energy density as an interpretative tool", & - source="The Journal of Chemical Physics", volume="113", pages="2990", & + source="J. Chem. Phys.", volume="113", pages="2990", & year=2000, doi="10.1063/1.1286805") CALL add_reference(key=Rogers2002, & authors=s2a("C. L. Rogers", "A. M. Rappe"), & title="Geometric formulation of quantum stress fields", & - source="PHYSICAL REVIEW B", volume="65", pages="224117", & + source="Phys. Rev. B", volume="65", pages="224117", & year=2002, doi="10.1103/PhysRevB.65.224117") CALL add_reference(key=Cohen2000, & authors=s2a("M. H. Cohen", "D. Frydel", "K. Burke", "E. Engel"), & title="Total energy density as an interpretative tool", & - source="The Journal of Chemical Physics", volume="113", pages="2990", & + source="J. Chem. Phys.", volume="113", pages="2990", & year=2000, doi="10.1063/1.1286805") CALL add_reference(key=Rogers2002, & authors=s2a("C. L. Rogers", "A. M. Rappe"), & title="Geometric formulation of quantum stress fields", & - source="PHYSICAL REVIEW B", volume="65", pages="224117", & + source="Phys. Rev. B", volume="65", pages="224117", & year=2002, doi="10.1103/PhysRevB.65.224117") CALL add_reference(key=Filippetti2000, & authors=s2a("A. Filippetti", "V. Fiorentini"), & title="Theory and applications of the stress density", & - source="PHYSICAL REVIEW B", volume="61", pages="8433", & + source="Phys. Rev. B", volume="61", pages="8433", & year=2000, doi="10.1103/PhysRevB.61.8433") CALL add_reference(key=Limpanuparb2011, & authors=s2a("T. Limpanuparb", "P. M. W. Gill"), & title="Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator", & - source="Journal of Chemical Theory and Computation", volume="7", & + source="J. Chem. Theory Comput.", volume="7", pages="2353-2357", & year=2011, doi="10.1021/ct200305n") CALL add_reference(key=Yin2017, & @@ -1564,37 +1562,37 @@ CONTAINS "S. Ehrlich", "A. Najibi", "S. Grimme"), & title="A look at the density functional theory zoo with the advanced GMTKN55 database for "// & "general main group thermochemistry, kinetics and noncovalent interactions", & - source="Phys. Chem. Chem. Phys.", volume="19", & + source="Phys. Chem. Chem. Phys.", volume="19", pages="32184-32215", & year=2017, doi="10.1039/C7CP04913G") CALL add_reference(key=Wilhelm2016a, & authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), & title="GW in the Gaussian and plane waves scheme with application to linear acenes", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="3623-3635", & + source="J. Chem. Theory Comput.", volume="12", pages="3623-3635", & year=2016, month=2, doi="10.1021/acs.jctc.6b00380") CALL add_reference(key=Wilhelm2016b, & authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), & title="Large-Scale Cubic-Scaling Random Phase Approximation Correlation", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="12", pages="5851-5859", & + source="J. Chem. Theory Comput.", volume="12", pages="5851-5859", & year=2016, month=2, doi="10.1021/acs.jctc.6b00840") CALL add_reference(key=Wilhelm2017, & authors=s2a("J. Wilhelm", "J. Hutter"), & title="Periodic GW calculations in the Gaussian and plane-waves scheme", & - source="PHYSICAL REVIEW B", volume="95", pages="235123", & + source="Phys. Rev. B", volume="95", pages="235123", & year=2017, month=2, doi="10.1103/PhysRevB.95.235123") CALL add_reference(key=Wilhelm2018, & authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), & title="Toward GW calculations on thousands of atoms", & - source="JOURNAL OF PHYSICAL CHEMISTRY LETTERS", volume="9", pages="306-312", & + source="J. Phys. Chem. Lett.", volume="9", pages="306-312", & year=2018, month=2, doi="10.1021/acs.jpclett.7b02740") CALL add_reference(key=Wilhelm2021, & authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), & title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", & - source="JOURNAL OF CHEMICAL THEORY AND COMPUTATION", volume="9", pages="1662-1677", & + source="J. Chem. Theory Comput.", volume="9", pages="1662-1677", & year=2021, month=2, doi="10.1021/acs.jctc.0c01282") CALL add_reference(key=Lass2018, & @@ -1617,38 +1615,38 @@ CONTAINS "M. Watkins", "J. VandeVondele", "M. Krack", "J. Hutter"), & title="CP2K: An electronic structure and molecular dynamics software package - Quickstep: "// & "Efficient and accurate electronic structure calculations", & - source="The Journal of Chemical Physics", volume="152", & + source="J. Chem. Phys.", volume="152", pages="194103", & year=2020, doi="10.1063/5.0007045") CALL add_reference(key=Rycroft2009, & authors=s2a("C. H. Rycroft"), & title="VORO++: A three-dimensional Voronoi cell library in C++", & - source="Chaos: An Interdisciplinary Journal of Nonlinear Science", volume="19", & + source="Chaos", volume="19", pages="041111", & year=2009, doi="10.1063/1.3215722") CALL add_reference(key=Thomas2015, & authors=s2a("M. Thomas", "M. Brehm", "B. Kirchner"), & title="Voronoi dipole moments for the simulation of bulk phase vibrational spectra", & - source="Physical Chemistry Chemical Physics", volume="17", & + source="Phys. Chem. Chem. Phys.", volume="17", pages="3207-3213", & year=2015, doi="10.1039/C4CP05272B") CALL add_reference(key=Brehm2018, & authors=s2a("M. Brehm", "M. Thomas"), & title="An Efficient Lossless Compression Algorithm for Trajectories of "// & "Atom Positions and Volumetric Data", & - source="Journal of Chemical Information and Modeling", volume="58", & + source="J. Chem. Inf. Model.", volume="58", pages="2092-2107", & year=2018, doi="10.1021/acs.jcim.8b00501") CALL add_reference(key=Brehm2020, & authors=s2a("M. Brehm", "M. Thomas", "S. Gehrke", "B. Kirchner"), & title="TRAVIS - A free analyzer for trajectories from molecular simulation", & - source="The Journal of Chemical Physics", volume="152", & + source="J. Chem. Phys.", volume="152", pages="164105", & year=2020, doi="10.1063/5.0005078") CALL add_reference(key=Shigeta2001, & authors=s2a("Y. Shigeta", "A. M. Ferreira", "V. G. Zakrzewski", "J. V. Ortiz"), & title="Electron propagator calculations with Kohn–Sham reference states", & - source="International Journal of Quantum Chemistry", volume="85", & + source="Int. J. Quantum Chem.", volume="85", pages="411-420", & year=2001, doi="10.1002/qua.1543") CALL add_reference(key=Bussy2021a, & @@ -1662,7 +1660,7 @@ CONTAINS authors=s2a("A. Bussy", "J. Hutter"), & title="First-principles correction scheme for linear-response time-dependent density "// & "functional theory calculations of core electronic states", & - source="J. Chem. Phys.", volume="155", & + source="J. Chem. Phys.", volume="155", pages="034108", & year=2021, doi="10.1063/5.0058124") CALL add_reference(key=Bussy2023, & @@ -1670,14 +1668,14 @@ CONTAINS title="Sparse tensor based nuclear gradients for periodic Hartree-Fock and "// & "low-scaling correlated wave function methods in the CP2K software package: "// & "A massively parallel and GPU accelerated implementation.", & - source="J. Chem. Phys.", volume="158", & + source="J. Chem. Phys.", volume="158", pages="164109", & year=2023, doi="10.1063/5.0144493") 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", & - source="J. Chem. Phys.", volume="160", & + source="J. Chem. Phys.", volume="160", pages="064116", & year=2024, doi="10.1063/5.0189659") CALL add_reference(key=Heinecke2016, & @@ -1690,28 +1688,28 @@ CONTAINS authors=s2a("M. Brehm", "M. Thomas"), & title="Optimized Atomic Partial Charges and Radii Defined by "// & "Radical Voronoi Tessellation of Bulk Phase Simulations", & - source="Molecules", volume="26", & + source="Molecules", volume="26", pages="1875", & year=2021, doi="10.3390/molecules26071875") 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", & - source="The Journal of Chemical Physics", volume="154", pages="104121", & + source="J. Chem. Phys.", volume="154", pages="104121", & year=2021, doi="10.1063/5.0041056") 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", & - source="The Journal of Chemical Theory and Computation", volume="18", pages="2448-2461", & + source="J. Chem. Theory Comput.", volume="18", pages="2448-2461", & year=2022, doi="10.1021/acs.jctc.2c00006") CALL add_reference(key=Mattiat2019, & authors=s2a("J. Mattiat", "S. Luber"), & title="Vibrational (resonance) Raman optical activity with "// & "real time time dependent density functional theory", & - source="The Journal of Chemical Physics", volume="151", pages="234110", & + source="J. Chem. Phys.", volume="151", pages="234110", & year=2019, doi="10.1063/1.5132294") CALL add_reference(key=Mattiat2022, & @@ -1719,47 +1717,47 @@ CONTAINS title="Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of "// & "Absorption and Electric Circular Dichroism Spectra with "// & "Real-Time Time-Dependent Density Functional Theory", & - source="The Journal of Chemical Theory and Computation", volume="18", pages="5513-5526", & + source="J. Chem. Theory Comput.", volume="18", pages="5513-5526", & year=2022, doi="10.1021/acs.jctc.2c00644") CALL add_reference(key=Belleflamme2023, & authors=s2a("F. Belleflamme", "A. Hehn", "M. Iannuzzi", "J. Hutter"), & title="A variational formulation of the Harris functional as a correction to "// & "approximate Kohn–Sham density functional theory", & - source="The Journal of Chemical Physics", volume="158", pages="054111", & + source="J. Chem. Phys.", volume="158", pages="054111", & year=2023, doi="10.1063/5.0122671") CALL add_reference(key=Knizia2013, & authors=s2a("G. Knizia"), & title="Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts", & - source="Journal of Chemical Theory and Computation", volume="9", pages="4834-4843", & + source="J. Chem. Theory Comput.", volume="9", pages="4834-4843", & year=2013, doi="10.1021/ct400687b") CALL add_reference(key=Musaelian2023, & authors=s2a("A. Musaelian", "S. Batzner", "A. Johansson", & "L. Sun", "C. J. Owen", "M. Kornbluth", "B. Kozinsky"), & title="Learning local equivariant representations for large-scale atomistic dynamics", & - source="Nature Communications", volume="14", pages="579", & + source="Nat. Commun.", volume="14", pages="579", & year=2023, doi="10.1038/s41467-023-36329-y") CALL add_reference(key=Eriksen2020, & authors=s2a("J. J. Eriksen"), & title="Mean-Field density matrix decompositions", & - source="The Journal of Chemical Physics", volume="153", pages="214109", & + source="J. Chem. Phys.", volume="153", pages="214109", & year=2020, doi="10.1063/5.0030764") CALL add_reference(key=Graml2024, & 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", & - source="Journal of Chemical Theory and Computation", volume="20", pages="2202-2208", & + source="J. Chem. Theory Comput.", volume="20", pages="2202-2208", & year=2024, doi="10.1021/acs.jctc.3c01230") CALL add_reference(key=Wang2018, & 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", & - source="Computer Physics Communications", volume="228", & + source="Comput. Phys. Commun.", volume="228", pages=" 178-184", & year=2018, doi="10.1016/j.cpc.2018.03.016") CALL add_reference(key=Zeng2023, & @@ -1774,7 +1772,7 @@ CONTAINS "R. Wentzcovitch", "J. Han", "J. Liu", "W. Jia", "D. M. York", & "W. E", "R. Car", "L. Zhang", "H. Wang"), & title="DeePMD-kit v2: A software package for deep potential models", & - source="The Journal of Chemical Physics", volume="159", & + source="J. Chem. Phys.", volume="159", pages="054801", & year=2023, doi="10.1063/5.0155600") CALL add_reference(key=Solca2024, & @@ -1788,86 +1786,86 @@ CONTAINS CALL add_reference(key=Caldeweyher2017, & authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), & title="Extension of the D3 dispersion coefficient model", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="147", pages="034112", & + source="J. Chem. Phys.", volume="147", pages="034112", & year=2017, month=7, day=21, doi="10.1063/1.4993215") CALL add_reference(key=Caldeweyher2019, & authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", & "S. Spicher", "C. Bannwarth", "S. Grimme"), & title="A generally applicable atomic-charge dependent London dispersion correction", & - source="JOURNAL OF CHEMICAL PHYSICS", volume="150", pages="154122", & + source="J. Chem. Phys.", volume="150", pages="154122", & year=2019, doi="10.1063/1.5090222") CALL add_reference(key=Caldeweyher2020, & authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), & title="Extension and evaluation of the D4 London-dispersion model for periodic systems", & - source="PHYSICAL CHEMISTRY CHEMICAL PHYSICS", volume="22", pages="8499-8512", & + source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", & year=2020, doi="10.1039/d0cp00502a") CALL add_reference(key=Freeman1977, & authors=s2a("D. L. Freeman"), & title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", & - source="Phys. Rev. B", volume="15", & + source="Phys. Rev. B", volume="15", pages="5512", & year=1977, doi="10.1103/PhysRevB.15.5512") CALL add_reference(key=Gruneis2009, & authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", & "L. Schimka", "G. Kresse"), & title="Making the random phase approximation to electronic correlation accurate", & - source="J. Chem. Phys.", volume="131", & + source="J. Chem. Phys.", volume="131", pages="154115", & year=2009, doi="10.1063/1.3250347") CALL add_reference(key=Stein2022, & authors=s2a("F. Stein", "J. Hutter"), & title="Double-hybrid density functionals for the condensed phase: "// & "Gradients, stress tensor, and auxiliary-density matrix method acceleration", & - source="J. Chem. Phys.", volume="156", & + source="J. Chem. Phys.", volume="156", pages="024120", & year=2022, doi="10.1063/5.0082327") CALL add_reference(key=Stein2024, & authors=s2a("F. Stein", "J. Hutter"), & title="Massively parallel implementation of gradients within the random phase approximation: "// & "Application to the polymorphs of benzene", & - source="J. Chem. Phys.", volume="160", & + source="J. Chem. Phys.", volume="160", pages="024120", & year=2024, doi="10.1063/5.0180704") CALL add_reference(key=Blase2018, & authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), & title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", & - source="Chemical Society reviews", volume="47", pages="1022-1043", & + source="Chem. Soc. Rev.", volume="47", pages="1022-1043", & year=2018, doi="10.1039/c7cs00049a") CALL add_reference(key=Blase2020, & authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), & title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", & - source="The Journal of Physical Chemistry Letters", volume="11", pages="7371-7382", & + source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", & year=2020, doi="10.1021/acs.jpclett.0c01875") CALL add_reference(key=Bruneval2015, & authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), & title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// & "low-lying optical excitations of small organic molecules", & - source="The Journal of chemical physics", volume="142", pages="244101", & + source="J. Chem. Phys.", volume="142", pages="244101", & year=2015, doi="10.1063/1.4922489") CALL add_reference(key=Golze2019, & authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), & title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", & - source="Frontiers in chemistry", volume="7", pages="377", & + source="Front. Chem.", volume="7", pages="377", & year=2019, doi="10.3389/fchem.2019.00377") 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", & - source="Journal of chemical theory and computation", volume="14", pages="2127-2136", & + source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", & year=2018, doi="10.1021/acs.jctc.8b00014") CALL add_reference(key=Jacquemin2017, & authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), & title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// & "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", & - source="The Journal of Physical Chemistry Letters", volume="8", pages="1524-1529", & + source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", & year=2017, doi="10.1021/acs.jpclett.7b00381") CALL add_reference(key=Liu2020, & @@ -1875,19 +1873,19 @@ CONTAINS "Y. Kanai", "V. Blum"), & title="All-electron ab initio Bethe-Salpeter equation approach to "// & "neutral excitations in molecules with numeric atom-centered orbitals", & - source="The Journal of chemical physics", volume="152", pages="044105", & + source="J. Chem. Phys.", volume="152", pages="044105", & year=2020, doi="10.1063/1.5123290") CALL add_reference(key=Sander2015, & authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), & title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", & - source="Physical Review B", volume="92", & + source="Phys. Rev. B", volume="92", pages="045209", & year=2015, doi="10.1103/PhysRevB.92.045209") CALL add_reference(key=Schreiber2008, & authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), & title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", & - source="The Journal of chemical physics", volume="128", pages="134110", & + source="J. Chem. Phys.", volume="128", pages="134110", & year=2008, doi="10.1063/1.2889385") CALL add_reference(key=vanSetten2015, & @@ -1895,7 +1893,7 @@ CONTAINS "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", & "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), & title="GW100: Benchmarking G0W0 for Molecular Systems", & - source="Journal of chemical theory and computation", volume="11", pages="5665-5687", & + source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", & year=2015, doi="10.1021/acs.jctc.5b00453") CALL add_reference(key=Setyawan2010, &