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7 Condensed Matter and Surface Science
7.1 Defects
AAOL_v1_0 POINT DEFECTS IN CRYSTALS
Shell model calculations of point defect formation energies in cubic ionic crystals.
D.D. Richardson
Comput. Phys. Commun. 28(1982)75
AAOS_v1_0 GB1, GB2, GB3
A programming package for the study of high angle grain boundaries by using TEM.
G.L. Bleris, Th. Karakostas, P. Delavignette
Comput. Phys. Commun. 28(1983)287
ABRF_v1_0 VIDSIM VER. 2.11
VIDSIM: a Monte Carlo program for the simulation of atomic diffusion in diamond and zinc-blende structures.
U. Schmid, N.C. Myers, J.A. Van Vechten
Comput. Phys. Commun. 58(1990)329
ABVZ_v1_0 DIFSEG
A program to solve a solute diffusion problem with segregation at a moving interface.
M. Bakker, D. Hoonhout
Comput. Phys. Commun. 22(1981)439
ACKK_v1_0 NONLIN
Nonlinear computation of anisotropic elastic fields about straight edge dislocations.
P. Petrasch
Comput. Phys. Commun. 11(1976)279
ACKL_v1_0 ANISCO
Computation of the anisotropic cubic elastic Green's tensor function and the elastic energy coefficients of point defects in crystals.
R.K. Leutz, R. Bauer
Comput. Phys. Commun. 11(1976)339
ACKN_v1_0 SROCASE
A program for the study of short range order of binary alloys.
G.L. Bleris, Ch. Polatoglou
Comput. Phys. Commun. 13(1977)49
ACKO_v1_0 RANDOM VACANCY MIGRATION
Computer simulation of correlated self-diffusion via randomly migrating vacancies in cubic crystals.
D. Wolf, K. Differt
Comput. Phys. Commun. 13(1977)167
ACKO_v1_0 0001 CORRELATION FACTOR AND NMR
Determination of correlation factor and NMR diffusion parameters from the computer-simulated random motion of vacancies in cubic crystals.
D. Wolf, K. Differt, H. Mehrer
Comput. Phys. Commun. 13(1977)183
ACKQ_v1_0 HEXALAT
Two subroutines for calculating lattice sums and the distortion field due to a point force in hexagonal systems.
W. Maysenholder
Comput. Phys. Commun. 24(1981)89
ACMS_v1_0 GFCUBE
Program to calculate elastic Green's functions, displacement fields and interaction energies in cubic materials.
J.W. Deutz, H.R. Schober
Comput. Phys. Commun. 30(1983)87
ACQY_v1_0 GRAINS
Computer simulation of extended defects in metals.
R.E. Dahl Jr., J.R. Beeler Jr., R.D. Bourquin
Comput. Phys. Commun. 2(1971)301
ACUE_v1_0 CLUSTER 78
Calculation of the nucleation and growth of defect clusters.
P.B. Kruger, R.M. Mayer
Comput. Phys. Commun. 18(1979)385
ADOD_v1_0 GFCUBHEX
GFCUBHEX: program to calculate elastic Green's functions and displacement fields for applications in atomistic simulations of defects in cubic and HCP crystals.
S.I. Golubov, X. Liu, H. Huang, C.H. Woo
Comput. Phys. Commun. 137(2001)312
ADYJ_v1_0 ALINE, an Atomic Laboratory for Interactive Numerical Experiments.
Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals.
M. Patriarca, A. Kuronen, M. Robles, K. Kaski
Comput. Phys. Commun. 176(2007)38
AEWI_v1_0 PyDII
PyDII: A Python Framework for Computing Equilibrium Intrinsic Point Defect Concentrations and Extrinsic Solute Site Preferences in Intermetallic Compounds
Hong Ding, Bharat Medasani, Wei Chen, Kristin Persson, Maciej Haranczyk, Mark Asta
Comput. Phys. Commun. 193(2015)118
AEXM_v1_0 Atomsk
Atomsk: a tool for manipulating and converting atomic data files
P. Hirel
Comput. Phys. Commun. 197(2015)212
AFBI_v1_0 Phonon Unfolding
Phonon Unfolding: A program for unfolding phonon dispersions of materials
Fawei Zheng, Ping Zhang
Comput. Phys. Commun. 210(2016)139
7.2 Electron Spectroscopies
AALY_v1_0 DLEED
Calculation of elastic diffuse LEED intensities from disordered adsorbates.
D.K. Saldin, J.B. Pendry
Comput. Phys. Commun. 42(1986)399
AARR_v1_0 DLXANES
Calculation of X-ray absorption near edge structure, XANES.
P.J. Durham, J.B. Pendry, C.H. Hodges
Comput. Phys. Commun. 25(1982)193
AARR_v1_0 0001 ICXANES
An update of DLXANES, the calculation of X-ray absorption near-edge structure.
D.D. Vvedensky, D.K. Saldin, J.B. Pendry
Comput. Phys. Commun. 40(1986)421
AARU_v1_0 EELSOV
Calculation of the impact scattering contribution to electron energy loss spectra.
G.C. Aers, J.B. Pendry
Comput. Phys. Commun. 25(1982)389
AAXA_v1_0 TAUMOL
Calculation of the renormalised electron scattering matrix of a molecule adsorbed on a crystal surface.
D.K. Saldin, J.B. Pendry
Comput. Phys. Commun. 46(1987)129
ABHN_v1_0 TLEED1
Tensor LEED I: a technique for high speed surface structure determination by low energy electron diffraction. TLEED1.
P.J. Rous, J.B. Pendry
Comput. Phys. Commun. 54(1989)137
ABHO_v1_0 TLEED2
Tensor LEED II: a technique for high speed surface structure determination by low energy electron diffraction. TLEED2.
P.J. Rous, J.B. Pendry
Comput. Phys. Commun. 54(1989)157
ABLK_v1_0 MIDS
Electron diffraction simulation on Micro-VAX II computers with the aid of an array processor.
G.Y. Fan
Comput. Phys. Commun. 59(1990)429
ABTI_v1_0 HREELS of multilayers
Computation of the surface electron-energy-loss spectrum in specular geometry for an arbitrary plane-stratified medium.
Ph. Lambin, J.-P. Vigneron, A.A. Lucas
Comput. Phys. Commun. 60(1990)351
ABVB_v1_0 CAVLEED
Calculation of LEED diffracted intensities.
D.J. Titterington, C.G. Kinniburgh
Comput. Phys. Commun. 20(1980)237
ABVB_v1_0 000A CORRECTION 09/01/81
Calculation of LEED diffracted intensities. (C.P.C. 20(1980)237).
D.J. Titterington, C.G. Kinniburgh
Comput. Phys. Commun. 22(1981)103
ACBH_v1_0 TRS
TRS: a program to calculate Landau levels and direct dipole transitions in uniaxially stressed semiconductors.
J. Schmitz, H.-R. Trebin, U. Rossler
Comput. Phys. Commun. 66(1991)308
ACBV_v1_0 SEXIE
SEXIE: a microcomputer program for the calculation of coordination shells and geometries.
B. Rupp, B. Smith, J. Wong
Comput. Phys. Commun. 67(1992)543
ACBV_v2_0 SEXIE 3.0
SEXIE 3.0: An updated computer program for the calculation of coordination shells and geometries.
A.E. Tabor-Morris, B. Rupp
Comput. Phys. Commun. 82(1994)23
ACGS_v1_0 TRSS
TRSS: a new version of program TRS for a different geometry.
J. Schmitz, H.-R. Trebin, U. Rossler
Comput. Phys. Commun. 69(1992)369
ACKE_v1_0 LEED BY LAYERS AND PERTURBATION
LEED intensity curves by the layer-by-layer method and perturbation calculation.
J. Rundgren, A. Salwen
Comput. Phys. Commun. 7(1974)369
ACKF_v1_0 WORK
Program for calculating work functions from photoelectric data.
I.F. Kerr, C.H.B. Mee
Comput. Phys. Commun. 7(1974)419
ACKG_v1_0 LEED BEAM-SYMMETRIZED
Symmetrization and calculation of LEED intensity patterns.
J. Rundgren, A. Salwen
Comput. Phys. Commun. 9(1975)312
ACKR_v1_0 ELECTRONS REFLECTED BY SURFACE
A program for calculation of the reflection and transmission of electrons through a surface potential barrier.
G. Malmstrom, J. Rundgren
Comput. Phys. Commun. 19(1980)263
ACMH_v1_0 LEED
Program for calculating LEED intensities using band structure- matching formalism.
V. Hoffstein
Comput. Phys. Commun. 2(1971)341
ACMK_v1_0 ICMLEED-MATRIX INVERSION
Program for calculating LEED intensities based on the inelastic collision model: I. Matrix inversion method.
V. Hoffstein
Comput. Phys. Commun. 7(1974)50
ACUF_v1_0 EXAFS 1,2,3,4,5
Fourier analysis of EXAFS data, a self-contained Fortran program package.
E. Indrea, N. Aldea
Comput. Phys. Commun. 21(1980)91
ACUF_v2_0 EXAFS 11,21,31,41,51,61
Fourier anaylsis of EXAFS data a self-contained Fortran program- package, a second version.
N. Aldea, E. Indrea
Comput. Phys. Commun. 51(1988)451
ACUF_v3_0 EXAFS (13,23,33,43,53,63)
Fourier analysis of EXAFS and XANES data: a self-contained Fortran program-package: the third version.
N. Aldea, E. Indrea
Comput. Phys. Commun. 60(1990)145
ACZY_v1_0 PEOVER1
Calculation of photoemission spectra for surfaces of solids.
J.F.L. Hopkinson, J.B. Pendry, D.J. Titterington
Comput. Phys. Commun. 19(1980)69
ACZY_v1_0 000A CORRECTION 31/01/83
Calculation of photoemission spectra for surfaces of solids. (C.P.C. 19(1980)69).
J.F.L. Hopkinson, J.B. Pendry, D.J. Titterington
Comput. Phys. Commun. 29(1983)417
ADHZ_v1_0 PAD1
Computation of photo-electron and Auger-electron diffraction I: preparation of input data for the cluster calculation, PAD1.
X. Chen, D.K. Saldin
Comput. Phys. Commun. 112(1998)67
ADIA_v1_0 PAD2
Computation of photo-electron and Auger-electron diffraction II: multiple scattering cluster calculation, PAD2.
G.R. Harp, Y. Ueda, X. Chen, D.K. Saldin
Comput. Phys. Commun. 112(1998)80
ADIB_v1_0 PAD3
Computation of photo-electron and Auger-electron diffraction III: evaluation of angle-resolved intensities, PAD3.
X. Chen, G.R. Harp, Y. Ueda, D.K. Saldin
Comput. Phys. Commun. 112(1998)91
ADIL_v1_0 JavaFit
JavaFit: a platform independent program for interactive non-linear least-squares fitting using the Levenberg-Marquardt method.
A.W. Robinson
Comput. Phys. Commun. 112(1998)183
ADLR_v1_0 BEEM
Green's function calculation of Ballistic Electron Emission Microscopy currents (BEEM v2.1).
K. Reuter, P.L. de Andres, F.J. Garcia-Vidal, D. Sestovic, F. Flores, K. Heinz
Comput. Phys. Commun. 127(2000)327
ADMR_v1_0 MSPHD
MSPHD: a full multiple scattering code for low energy photoelectron diffraction.
R. Gunnella, F. Solal, D. Sebilleau, C.R. Natoli
Comput. Phys. Commun. 132(2000)251
ADNI_v1_0 TensErLEED
Fast LEED intensity calculations for surface crystallography using Tensor LEED.
V. Blum, K. Heinz
Comput. Phys. Commun. 134(2001)392
ADOT_v1_0 TMAT
Anisotropic and anharmonic effects through the t-matrix for Low- Energy Electron Diffraction (TMAT V1.1).
P.L. de Andres, D.A. King
Comput. Phys. Commun. 138(2001)281
ADUE_v1_0 LEED90
A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)
Maria Blanco-Rey, Pedro de Andres, Georg Held, David A. King
Comput. Phys. Commun. 161(2004)151
ADUF_v1_0 TMOL
Molecular t-matrices for Low-Energy Electron Diffraction (TMOL v1.1)
Maria Blanco-Rey, Pedro de Andres, Georg Held, David A. King
Comput. Phys. Commun. 161(2004)166
ADUY_v1_0 RHEED
Dynamical calculations for RHEED intensity oscillations
Andrzej Daniluk
Comput. Phys. Commun. 166(2005)123
ADUY_v1_1 RHEED_v2
An extension of the computer program for dynamical calculations of RHEED intensity oscillations. Heterostructures
Andrzej Daniluk
Comput. Phys. Commun. 176(2007)70
ADUY_v2_0 RHEEDGr
A new version of a computer program for dynamical calculations of RHEED intensity oscillations
Andrzej Daniluk, Kazimierz Skrobas
Comput. Phys. Commun. 174(2006)83
ADUY_v3_0 RHEEDGR-09
Model-Driven Development for scientific computing. An upgrade of the RHEEDGr program.
Andrzej Daniluk
Comput. Phys. Commun. 180(2009)2394
ADUY_v4_0 RHEED1DProcess
Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part I
Andrzej Daniluk
Comput. Phys. Commun. 181(2010)707
ADVL_v1_0 GROWTH
Kinematical calculations of RHEED intensity oscillations during the growth of thin epitaxial films
Andrzej Daniluk
Comput. Phys. Commun. 170(2005)265
ADVL_v2_0 GROWTHgr, GROWTH06
Multithreaded transactions in scientific computing: New versions of a computer program for kinematical calculations of RHEED intensity oscillations
Marcin Brzuszek, Andrzej Daniluk
Comput. Phys. Commun. 175(2006)678
ADVL_v2_1 GROWTH06_v2
Multithreaded transactions in scientific computing. The Growth06_v2 program
Andrzej Daniluk
Comput. Phys. Commun. 180(2009)1219
ADVL_v3_0 Growth09
Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part II
Andrzej Daniluk
Comput. Phys. Commun. 181(2010)709
ADVL_v4_0 GrowthCP
Cooperative and competitive concurrency in scientific computing. A full open-source upgrade of the program for dynamical calculations of RHEED intensity oscillations
Andrzej Daniluk
Comput. Phys. Commun. 182(2011)1389
AEDH_v1_0 yambo
yambo: an ab initio tool for excited state calculations
Andrea Marini, Conor Hogan, Myrta Grüning, Daniele Varsano
Comput. Phys. Commun. 180(2009)1392
AEEM_v1_0 E-SpiReS
Simulation of Electron Spin Resonance Spectroscopy in Diverse Environments: an Integrated Approach
Mirco Zerbetto, Antonino Polimeno, Vincenzo Barone
Comput. Phys. Commun. 180(2009)2680
AEJT_v1_0 MsSpec-1.0
MsSpec-1.0 : a multiple scattering package for electron spectroscopies in material science
Didier Sébilleau, Calogero Natoli, Mihai Gavaza, Haifeng Zhao, Fabiana Da Pieve, Keisuke Hatada
Comput. Phys. Commun. 182(2011)2567
AELG_v1_0 BerkeleyGW
BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie
Comput. Phys. Commun. 183(2012)1269
AEMC_v1_0 CHANDRAS
An effective algorithm for calculating the Chandrasekhar function
A. Jablonski
Comput. Phys. Commun. 183(2012)1773
AEMC_v2_0 CHANDRAS_v2
Improved algorithm for calculating the Chandrasekhar function
A. Jablonski
Comput. Phys. Commun. 184(2013)440
AESK_v1_0 OptaDOS
OptaDOS: A Tool for Obtaining Density of States, Core-level and Optical Spectra from Electronic Structure Codes
Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard, Jonathan R. Yates
Comput. Phys. Commun. 185(2014)1477
AETW_v1_0 RHEED_DIFF
RHEED intensities from two-dimensional heteroepitaxial nanoscale systems
Andrzej Daniluk
Comput. Phys. Commun. 185(2014)3001
AEWW_v1_0 CHANDRAS_MIX
The Chandrasekhar function revisited
A. Jablonski
Comput. Phys. Commun. 196(2015)416
AEXB_v1_0 turboEELS
turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer, Stefano Baroni
Comput. Phys. Commun. 196(2015)460
AFAB_v1_0 ES2MS-1.0
ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes
Xu Junqing, Calogero R. Natoli, Peter Krüger, Kuniko Hayakawa, Didier Sébilleau, Li Song, Keisuke Hatada
Comput. Phys. Commun. 203(2016)331
7.3 Electronic Structure
AAB0_v1_0 DATA FOR ACMD, ACME, ACMF, ACMJ
Luehrmann tables.
V. Hoffstein
Comput. Phys. Commun. 2(1971)11
AABR_v1_0 MAGFAC
A program to calculate magnetic form factors for transition metal systems.
L.A. Barnes, G.S. Chandler, B.N. Figgis, D.C. Khan
Comput. Phys. Commun. 36(1985)373
AADF_v1_0 SURFACE GREEN'S FUNCTION
Calculation of the Green's function for a crystal surface or interface.
F. Maca, M. Scheffler
Comput. Phys. Commun. 38(1985)403
AADF_v2_0 SURFACE GREEN'S FUNCTION VER. 2
A new version of the program for the calculation of the Green's function for a crystal surface or interface.
F. Maca, M. Scheffler
Comput. Phys. Commun. 47(1987)349
AADF_v3_0 RUMPGF
Surface Green's function for a rumpled crystal surface.
F. Maca, M. Scheffler
Comput. Phys. Commun. 51(1988)381
AADF_v4_0 fhi93g0
Green function for crystal surfaces I.
B. Wenzien, J. Bormet, M. Scheffler
Comput. Phys. Commun. 88(1995)230
AAPC_v1_0 GRINT
Gilat-Raubenheimer method for k-space integration.
A. Simunek
Comput. Phys. Commun. 20(1980)349
AARC_v1_0 EBCLP
Band structure calculations of cubic semiconductors on the basis of Lowdin's perturbation technique.
D.R. Masovic, F. Vukajlovic
Comput. Phys. Commun. 24(1981)181
ABRE_v1_0 WIEN
Full-potential, linearized augmented plane wave programs for crystalline systems.
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey
Comput. Phys. Commun. 59(1990)399
ABRE_v2_0 wien-speedup
Improving the efficiency of FP-LAPW calculations.
M. Petersen, F. Wagner, L. Hufnagel, M. Scheffler, P. Blaha, K. Schwarz
Comput. Phys. Commun. 126(2000)294
ABRZ_v1_0 LKKR
Layer Korringa-Kohn-Rostoker electronic structure code for bulk and interface geometries.
J.M. MacLaren, S. Crampin, D.D. Vvedensky, R.C. Albers, J.B. Pendry
Comput. Phys. Commun. 60(1990)365
ACAB_v1_0 CRYSTAL FIELD AND G VALUE
Lanthanide crystal field fitting routine.
G.E. Stedman
Comput. Phys. Commun. 2(1971)191
ACBC_v1_0 LSDA1
Parameterised local spin density exchange-correlation energies and potentials for electronic structure calculations. I. Zero temperature formalism.
J.M. MacLaren, D.P. Clougherty, M.E. McHenry, M.M. Donovan
Comput. Phys. Commun. 66(1991)383
ACID_v1_0 CRYSTAL POTENTIALS
Calculation of crystal potentials.
D.A. Papaconstantopoulos, W.R. Slaughter
Comput. Phys. Commun. 7(1974)207
ACID_v1_0 000A CORRECTION 23/02/77
Calculation of crystal potentials. (C.P.C. 7(1974)207).
D.A. Papaconstantopoulos, W.R. Slaughter
Comput. Phys. Commun. 13(1977)225
ACJD_v1_0 Eq_of_Motion
Equation of motion method for the electronic structure of disordered transition metal oxides.
M.T. Michalewicz, H.B. Shore, N. Tit, J.W. Halley
Comput. Phys. Commun. 71(1992)222
ACKT_v1_0 AVA
A program for calculating the structure factors of liquid metals and binary liquid alloys.
Md.M. Islam
Comput. Phys. Commun. 23(1981)43
ACKU_v1_0 BAPAR
Parametrization of the band structure of F.C.C. crystals.
C. Salustri
Comput. Phys. Commun. 30(1983)271
ACKV_v1_0 SPINORB
Band structure calculations of cubic metals, elementary semiconductors and semiconductor compounds with spin-orbit interaction.
D.R. Masovic, F.R. Vukajlovic
Comput. Phys. Commun. 30(1983)207
ACMD_v1_0 SYMMETRY AND BAND STRUCTURE 1
Symmetry and band structure. I. Selection of reciprocal lattice vectors.
V. Hoffstein, O. Moller
Comput. Phys. Commun. 2(1971)11
ACME_v1_0 SYMMETRY AND BAND STRUCTURE 2
Symmetry and band structure. II. Storage and retrieval of group theoretical information.
V. Hoffstein, O. Moller
Comput. Phys. Commun. 2(1971)17
ACMF_v1_0 SYMMETRY AND BAND STRUCTURE 3
Symmetry and band structure. III. Construction of symmetrized Hamiltonian matrix.
V. Hoffstein, O. Moller
Comput. Phys. Commun. 2(1971)26
ACMJ_v1_0 SYMMETRIZED APW
Symmetrized program for calculating energy bands and electronic structure of solids.
V. Hoffstein, D.K. Ray, M. Belakhovsky
Comput. Phys. Commun. 4(1972)361
ACMJ_v1_0 0001 SYMMETRY AND BANDSTRUCTURE
Symmetry and bandstructure.
J.Th.M. de Hosson
Comput. Phys. Commun. 10(1975)67
ACNU_v1_0 GREEN
A subroutine package for computing Green's functions of relaxed surfaces by the renormalization method.
J. Henk, W. Schattke
Comput. Phys. Commun. 77(1993)69
ACNZ_v1_0 pi7
Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program.
V. Luana, A.M. Pendas, J.M. Recio, E. Francisco, M. Bermejo
Comput. Phys. Commun. 77(1993)107
ACNZ_v2_0 pi7r10
Quantum mechanical cluster calculations of ionic materials: revision 10 of the ab initio perturbed ion program.
M.A. Blanco, A.M. Pendas, V. Luana
Comput. Phys. Commun. 103(1997)287
ACPV_v1_0 fhi93ssgf
A self-consistent surface Green-function (SSGF) method for the calculation of isolated adsorbate atoms on a semi-infinite crystal.
J. Bormet, B. Wenzien, M. Scheffler
Comput. Phys. Commun. 79(1994)124
ACTF_v1_0 fhi93cp
Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory.
R. Stumpf, M. Scheffler
Comput. Phys. Commun. 79(1994)447
ACTF_v2_0 fhi96md
Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics.
M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler
Comput. Phys. Commun. 107(1997)187
ACXZ_v1_0 BNDPKG
BNDPKG: a package of programs for the calculation of electronic energy bands by the LCGO method.
C.S. Wang, J. Callaway
Comput. Phys. Commun. 14(1978)327
ADAG_v1_0 PHOTON
A program for calculating photonic band structures and transmission coefficients of complex structures.
P.M. Bell, J.B. Pendry, L. Martin Moreno, A.J. Ward
Comput. Phys. Commun. 85(1995)306
ADCW_v1_0 fhi95force
Force calculation and atomic-structure optimization for the full- potential linearized augmented plane-wave code WIEN.
B. Kohler, S. Wilke, M. Scheffler, R. Kouba, C. Ambrosch-Draxl
Comput. Phys. Commun. 94(1996)31
ADFH_v1_0 fderiv
Generation of functional derivatives in Kohn-Sham density-functional theory. See erratum Comp. Phys. Commun. 103(1997)95.
P. Jemmer, P.J. Knowles
Comput. Phys. Commun. 100(1997)93
ADGN_v1_0 SPINSGA
SPINSGA: a program package for evaluation of properties of spin-1/2 Heisenberg systems using the symmetric group approach.
N. Flocke
Comput. Phys. Commun. 106(1997)114
ADHN_v1_0 ELECTRONIC GREEN SCATTERING
Electronic Green scattering with n-fold symmetry axis from block circulant matrices.
A. Mayer, A. Castiaux, J.-P. Vigneron
Comput. Phys. Commun. 109(1998)81
ADIS_v1_0 Talus
Talus a Quantum Monte Carlo modelling suite.
M.L. Stedman, W.M.C. Foulkes
Comput. Phys. Commun. 113(1998)180
ADKA_v1_0 fhi98PP
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory.
M. Fuchs, M. Scheffler
Comput. Phys. Commun. 119(1999)67
ADME_v1_0 Ewald
Accurate crystal fields for embedded cluster calculations.
M. Klintenberg, S.E. Derenzo, M.J. Weber
Comput. Phys. Commun. 131(2000)120
ADMZ_v1_0 Lanthanide
An atomic program for energy levels of equivalent electrons: lanthanides and actinides.
S. Edvardsson, D. Aberg
Comput. Phys. Commun. 133(2001)396
ADNP_v1_0 pwpaw
A projector augmented wave (PAW) code for electronic structure calculations, part II: pwpaw for periodic solids in a plane wave basis.
A.R. Tackett, N.A.W. Holzwarth, G.E. Matthews
Comput. Phys. Commun. 135(2001)348
ADNQ_v1_0 genproj
A projector augmented wave (PAW) code for electronic structure calculations, part I: atompaw for generating atom-centered functions.
N.A.W. Holzwarth, A.R. Tackett, G.E. Matthews
Comput. Phys. Commun. 135(2001)329
ADQT_v1_0 CHS
The condensation energy of the homogeneous superconducting gas.
J.W. Krogh, M. Wierzbowska
Comput. Phys. Commun. 150(2003)53
ADQX_v1_0 octopus
octopus: a first-principles tool for excited electron-ion dynamics.
M.A.L. Marques, A. Castro, G.F. Bertsch, A. Rubio
Comput. Phys. Commun. 151(2003)60
ADZG_v1_0 JJGEN
JJGEN: A flexible program for generating lists of jj-coupled configuration state functions
L. Sturesson, P. Jönsson, C. Froese Fischer
Comput. Phys. Commun. 177(2007)539
ADZS_v1_0 HFSZEEMAN
HFSZEEMAN A program for computing weak and intermediate field fine and hyperfine structure Zeeman splittings from MCDHF wave functions
Martin Andersson, Per Jönsson
Comput. Phys. Commun. 178(2008)156
AEAC_v1_0 Atomic Pseudo-potentials Engine (APE)
Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
Micael J. T. Oliveira, Fernando Nogueira
Comput. Phys. Commun. 178(2008)524
AEAK_v1_0 wannier90
wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
Comput. Phys. Commun. 178(2008)685
AEAK_v2_0 wannier90
An updated version of wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
Arash A. Mostofi, Jonathan R. Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
Comput. Phys. Commun. 185(2014)2309
AEAQ_v1_0 3dsch/2dsch
A fast and simple program for solving local Schrödinger equations in two and three dimensions
S. Janecek, E. Krotscheck
Comput. Phys. Commun. 178(2008)835
AEBE_v1_0 svm-2d
Solution of few-body problems with the stochastic variational method II.: Two-dimensional systems
Kálmán Varga
Comput. Phys. Commun. 179(2008)591
AEBG_v1_0 ETSF_IO
Sharing electronic structure and crystallographic data with ETSF IO
D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
Comput. Phys. Commun. 179(2008)748
AEBN_v1_0 PROFESS
Introducing PROFESS: a new program for orbital-free density functional theory calculations
Gregory S. Ho, Vincent L. Lignères, Emily A. Carter
Comput. Phys. Commun. 179(2008)839
AEBN_v2_0 PROFESS
Introducing PROFESS 2.0: a parallelized, fully linear scaling program for orbital-free density functional theory calculations
Linda Hung, Chen Huang, Ilgyou Shin, Gregory S. Ho, Vincent L. Lignères, Emily A. Carter
Comput. Phys. Commun. 181(2010)2208
AEBN_v3_0 PROFESS
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Mohan Chen, Junchao Xia, Chen Huang, Johannes M. Dieterich, Linda Hung, Ilgyou Shin, Emily A. Carter
Comput. Phys. Commun. 190(2015)228
AECB_v1_0 CRITIC
Critic: a new program for the topological analysis of solid-state electron densities
A. Otero-de-la-Roza, M. A. Blanco, A. Martín Pendás, Víctor Luaña
Comput. Phys. Commun. 180(2009)157
AECB_v2_0 CRITIC2
Critic2: a program for real-space analysis of quantum chemical interactions in solids
Alberto Otero-de-la-Roza, Erin Johnson, Víctor Luaña
Comput. Phys. Commun. 185(2014)1007
AECK_v1_0 Dresponse
Linear response approach to collective electronic excitations of solids and surfaces
Zhe Yuan, Shiwu Gao
Comput. Phys. Commun. 180(2009)466
AECM_v1_0 runwien
Runwien: a text-based interface for the WIEN package.
A. Otero-de-la-Roza, Víctor Luaña
Comput. Phys. Commun. 180(2009)800
AEDF_v1_0 SaX (Self-energies and eXcitations)
SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation
Layla Martin-Samos, Giovanni Bussi
Comput. Phys. Commun. 180(2009)1416
AEDH_v1_0 yambo
yambo: an ab initio tool for excited state calculations
Andrea Marini, Conor Hogan, Myrta Grüning, Daniele Varsano
Comput. Phys. Commun. 180(2009)1392
AEDR_v1_0 ndsch
An arbitrary order diffusion algorithm for solving Schrödinger equations
S.A. Chin, S. Janecek, E. Krotscheck
Comput. Phys. Commun. 180(2009)1700
AEEU_v1_0 ABINIT
ABINIT : first-principles approach to material and nanosystem properties.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, J.W. Zwanziger
Comput. Phys. Commun. 180(2009)2582
AEEU_v2_0 ABINIT
Recent developments in the ABINIT software package
X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. R. Hamann, L. He, G. Jomard r, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacević, A. Martin, C. Martins, M. J. T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. H. Romero, B. Rousseau, O. Rubel, A. A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M. J. Verstraete, D. Waroquiers, J. Wiktor, B Xu, A. Zhou, J. W. Zwanziger
Comput. Phys. Commun. 205(2016)106
AEFC_v1_0 Plato
Plato: A localised orbital based density functional theory code
S.D. Kenny, A.P. Horsfield
Comput. Phys. Commun. 180(2009)2616
AEFC_v2_0 PLATO
Efficient self-consistency for magnetic tight binding
Preetma Soin, A. P. Horsfield, D. Nguyen-Manh
Comput. Phys. Commun. 182(2011)1350
AEFM_v1_0 JuNoLo
JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy
Predrag Lazic, Nicolae Atodiresei, Mojtaba Alaei, Vasile Caciuc, Stefan Blügel, Radovan Brako
Comput. Phys. Commun. 181(2010)371
AEFW_v1_0 ppp.x
A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model
Priya Sony, Alok Shukla
Comput. Phys. Commun. 181(2010)821
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEHA_v2_0 EPW
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
S. Poncé, E. R. Margine, C. Verdi, F. Giustino
Comput. Phys. Commun. 209(2016)116
AEHU_v1_0 HDSS - (Huge Dense System Solver)
Large-Scale Linear Systems Solver using Secondary Storage: Self-energy in hybrid nanostructures
J.M. Badia, J.L. Movilla, J.I. Climente, M. Castillo, M. Marqués, R. Mayo, E.S. Quintana-Ortí, J. Planelles
Comput. Phys. Commun. 182(2011)533
AEIL_v1_0 dmft
Continuous-Time Quantum Monte Carlo Impurity Solvers
Emanuel Gull, Philipp Werner, Sebastian Fuchs, Brigitte Surer, Thomas Pruschke, Matthias Troyer
Comput. Phys. Commun. 182(2011)1078
AEIM_v1_0 CIF2Cell
CIF2Cell: Generating geometries for electronic structure programs
Torbjörn Björkman
Comput. Phys. Commun. 182(2011)1183
AEKF_v1_0 SimTet
An algebraic formulation and implementation of the tetrahedron linear method for the Brillouin zone integration of spectral functions
S. Kaprzyk
Comput. Phys. Commun. 183(2012)347
AEKG_v1_0 multiband-kp
General R-matrix approach for integrating the multiband k . p equation in layered semiconductor structures
A.E. Botha
Comput. Phys. Commun. 183(2012)197
AEKW_v1_0 ppp_bulk.x
A Fortran 90 Hartree-Fock program for one-dimensional periodic π-conjugated systems using Pariser-Parr-Pople model
Kondayya Gundra, Alok Shukla
Comput. Phys. Commun. 183(2012)677
AELG_v1_0 BerkeleyGW
BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie
Comput. Phys. Commun. 183(2012)1269
AEMU_v1_0 LIBXC
LIBXC: a library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques, Micael J. T. Oliveira, Tobias Burnus
Comput. Phys. Commun. 183(2012)2272
AENR_v1_0 itp2d
Imaginary time propagation code for large-scale two-dimensional eigenvalue problems in magnetic fields
P.J.J. Luukko, E. Räsänen
Comput. Phys. Commun. 184(2013)769
AEOL_v1_0 ct-hyb
Efficient implementation of the continuous-time hybridization expansion quantum impurity solver
Hartmut Hafermann, Philipp Werner, Emanuel Gull
Comput. Phys. Commun. 184(2013)1280
AEOU_v1_0 WignerEisenbud
Efficient Computation of Wigner-Eisenbud Functions
Bahaaudin M. Raffah, Paul C. Abbott
Comput. Phys. Commun. 184(2013)1581
AEQX_v1_0 BoltzWann
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari
Comput. Phys. Commun. 185(2014)422
AEQX_v2_0 BoltzWann
An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari
Comput. Phys. Commun. 185(2014)2311
AESK_v1_0 OptaDOS
OptaDOS: A Tool for Obtaining Density of States, Core-level and Optical Spectra from Electronic Structure Codes
Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard, Jonathan R. Yates
Comput. Phys. Commun. 185(2014)1477
AEUD_v1_0 CPMC-Lab
CPMC-Lab: A Matlab Package for Constrained Path Monte Carlo Calculations
Huy Nguyen, Hao Shi, Jie Xu, Shiwei Zhang
Comput. Phys. Commun. 185(2014)3344
AEVF_v1_0 Quantum Unfolding
Quantum Unfolding: A program for unfolding electronic energy bands of materials
Fawei Zheng, Ping Zhang, Wenhui Duan
Comput. Phys. Commun. 189(2015)213
AEWQ_v1_0 iQIST
iQIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit
Li Huang, Yilin Wang, Zi Yang Meng, Liang Du, Philipp Werner, Xi Dai
Comput. Phys. Commun. 195(2015)140
AEWR_v1_0 TRIQS
TRIQS: A Toolbox for Research on Interacting Quantum Systems
Olivier Parcollet, Michel Ferrero, Thomas Ayral, Hartmut Hafermann, Igor Krivenko, Laura Messio, Priyanka Seth
Comput. Phys. Commun. 196(2015)398
AEXI_v1_0 DensToolKit
DensToolKit: a comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields
J. M. Solano-Altamirano, Julio M. Hernández-Pérez
Comput. Phys. Commun. 196(2015)362
AEXN_v1_0 Nexus
Nexus: A modular workflow management system for quantum simulation codes
Jaron T. Krogel
Comput. Phys. Commun. 198(2016)154
AEYD_v1_0 CellMatch
CellMatch: combining two unit cells into a common supercell with minimal strain
Predrag Lazić
Comput. Phys. Commun. 197(2015)324
AEYU_v1_0 TRIQS/CTHYB
TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
Priyanka Seth, Igor Krivenko, Michel Ferrero, Olivier Parcollet
Comput. Phys. Commun. 200(2016)274
AFAF_v1_0 TRIQS/DFTTools
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg E. Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet
Comput. Phys. Commun. 204(2016)200
AFAW_v1_0 MOLGW
MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters
Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton
Comput. Phys. Commun. 208(2016)149
AFBL_v1_0 SPARC
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory. Part I: Isolated clusters
Swarnava Ghosh, Phanish Suryanarayana
Comput. Phys. Commun. 212(2016)189
AFBR_v1_0 SPARC
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory. Part II: Periodic systems
Swarnava Ghosh, Phanish Suryanarayana
Comput. Phys. Commun. 216(2017)109
7.4 Experimental Analysis
AAGK_v1_0 POSITRONFIT
POSITRONFIT: a versatile program for analysing positron lifetime spectra.
P. Kirkegaard, M. Eldrup
Comput. Phys. Commun. 3(1972)240
AAGX_v1_0 POSITRONFIT EXTENDED
POSITRONFIT EXTENDED: a new version of a program for analysing positron lifetime spectra.
P. Kirkegaard, M. Eldrup
Comput. Phys. Commun. 7(1974)401
AAGZ_v1_0 DBLCON
DBLCON: a version of POSITRONFIT with non-Gaussian prompt for analysing positron lifetime spectra.
W.K. Warburton
Comput. Phys. Commun. 13(1977)371
AAHI_v1_0 INTERACTIVE POSITRONFIT
INTERACTIVE POSITRONFIT: a new version of a program for analysing positron lifetime spectra.
C.J. Virtue, R.J. Douglas, B.T.A. McKee
Comput. Phys. Commun. 15(1978)97
AANN_v1_0 PATFIT
Program system for analysing positron lifetime spectra and angular correlation curves.
P. Kirkegaard, M. Eldrup, O.E. Mogensen, N.J. Pedersen
Comput. Phys. Commun. 23(1981)307
AAOS_v1_0 GB1, GB2, GB3
A programming package for the study of high angle grain boundaries by using TEM.
G.L. Bleris, Th. Karakostas, P. Delavignette
Comput. Phys. Commun. 28(1983)287
ABJK_v1_0 DIANA88
Quasi-elastic x-ray scattering divergence analysis calculation.
J.S. Reid, G.J. Milne
Comput. Phys. Commun. 55(1989)91
ABMW_v1_0 HEQSIM2
A Fortran program to simulate quadrupole-distorted NMR powder patterns.
E.D. von Meerwall
Comput. Phys. Commun. 13(1977)107
ABMX_v1_0 INTHIST2
A Fortran program to collect histograms over microscopic scalar interactions.
E.D. von Meerwall
Comput. Phys. Commun. 13(1977)421
ABNA_v1_0 SUSCEPT2
A Fortran program for routine analysis of magnetic susceptibility data.
E.D. von Meerwall
Comput. Phys. Commun. 15(1978)237
ACCX_v1_0 ATSCAT
Calculation of low energy atomic diffraction (LEAD) intensities.
R.J. Blake
Comput. Phys. Commun. 33(1984)425
ACFT_v1_0 T12FIT
A Fortran program for reduction of NMR relaxation data.
E.D. von Meerwall, D. Thompson
Comput. Phys. Commun. 31(1984)385
ACGG_v1_0 CENTIPEDE
Analysis of spectroscopic ellipsometric measurements.
M.H.W. Verbruggen, J.M.M. de Nijs
Comput. Phys. Commun. 69(1992)201
ACJL_v1_0 ASYMGRAD
MINUIT subroutine for spectra deconvolution.
C. Lamberti, S. Bordiga, G. Cerrato, C. Morterra, D. Scarano, G. Spoto, A. Zecchina
Comput. Phys. Commun. 74(1993)119
ACKH_v1_0 ASYMMETRY PARAMETER IN NQR
Exact computation of the Zeeman effect on nuclear quadrupole resonance profiles for powders (spin I = 3/2). Determination of the asymmetry parameter.
J. Darville, A. Gerard
Comput. Phys. Commun. 9(1975)173
ACKI_v1_0 EPR SPIN HAMILTONIAN PARAMETERS
Program for optimal computation of EPR spin-Hamiltonian parameters for ions in tetragonal symmetry.
A.S. Stefanescu
Comput. Phys. Commun. 11(1976)257
ACKN_v1_0 SROCASE
A program for the study of short range order of binary alloys.
G.L. Bleris, Ch. Polatoglou
Comput. Phys. Commun. 13(1977)49
ACKX_v1_0 PFPOSFIT
PFPOSFIT: a new version of a program for analysing positron lifetime spectra with non-Gaussian prompt curve.
W. Puff
Comput. Phys. Commun. 30(1983)359
ACKY_v1_0 XFIT
XFIT: a package for simulating and fitting X-ray powder diffraction patterns.
A. Martorana, R. Gerbasi, A. Marigo, R. Zannetti
Comput. Phys. Commun. 34(1984)145
ACMN_v1_0 KRONIG
Numerical solution of Kramers-Kronig transforms by a Fourier method.
S.J. Collocott
Comput. Phys. Commun. 13(1977)203
ACMN_v1_0 0001 TRAPZAL
Adaptation: numerical solution of the Kramers-Kronig transforms by trapezoidal summation as compared to a Fourier method.
S.J. Collocott, G.J. Troup
Comput. Phys. Commun. 17(1979)393
ACYR_v1_0 FYINT
I. A computer program for normalization and instrument correction of neutron diffraction data on non-crystalline materials to obtain the static structure factor.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)401
ACYS_v1_0 FYPAR
II. A computer program for calculation of parameters necessary for the computation of reliable pair distribution functions of non- crystalline materials from limited diffraction data.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)417
ACYT_v1_0 PAR
III. A computer program for calculation of reliable pair distribution functions of non-crystalline materials from limited diffraction data.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)431
ADBM_v1_0 MIKROGRAF
Computer modelling of grain microstructure in three dimensions.
K. Lakshmi Narayan
Comput. Phys. Commun. 93(1996)136
ADZE_v1_0 NIXSW Planewave Solver
Solving surface structures from normal incidence x-ray standing wave data
Mark Basham, Roger A. Bennett
Comput. Phys. Commun. 177(2007)459
AEFS_v1_0 STOMO version 1.0
An electron tomography algorithm for reconstructing 3D morphology using surface tangents of projected scattering interfaces
T.C. Petersen, S.P. Ringer
Comput. Phys. Commun. 181(2010)676
AEFS_v2_0 STOMO version 2
Local electron tomography using angular variations of surface tangents: Stomo version 2
T.C. Petersen, S.P. Ringer
Comput. Phys. Commun. 183(2012)698
AEGG_v1_0 LIBERI
LIBERI: Library for Numerical Evaluation of Electron-Repulsion Integrals
Masayuki Toyoda, Taisuke Ozaki
Comput. Phys. Commun. 181(2010)1455
AEIF_v1_0 SHIML
Stochastic Hyperfine Interactions Modeling Library
Matthew O. Zacate, William E. Evenson
Comput. Phys. Commun. 182(2011)1061
AEIF_v2_0 SHIML
Stochastic Hyperfine Interactions Modeling Library - Version 2
Matthew O. Zacate, William E. Evenson
Comput. Phys. Commun. 199(2016)180
AEJC_v1_0 RHEEDsim
Efficient kinematical simulation of reflection high-energy electron diffraction streak patterns for crystal surfaces
Kangkang Wang, Arthur R. Smith
Comput. Phys. Commun. 182(2011)2208
AEMB_v1_0 QuTiP: The Quantum Toolbox in Python
QuTiP: An open-source Python framework for the dynamics of open quantum systems
J.R. Johansson, P.D. Nation, Franco Nori
Comput. Phys. Commun. 183(2012)1760
AEMB_v2_0 QuTiP: The Quantum Toolbox in Python
QuTiP 2: A Python framework for the dynamics of open quantum systems
J.R. Johansson, P.D. Nation, Franco Nori
Comput. Phys. Commun. 184(2013)1234
AEWJ_v1_0 PARPLE
PARPLE: Detailed automatized and parallel evaluation of luminescence mappings
Hendrik Sträter
Comput. Phys. Commun. 193(2015)131
AFBI_v1_0 Phonon Unfolding
Phonon Unfolding: A program for unfolding phonon dispersions of materials
Fawei Zheng, Ping Zhang
Comput. Phys. Commun. 210(2016)139
7.6 Neutron Scattering
ACIC_v1_0 SLOW NEUTRON MULTIPLE SCATTERING
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments.
J.R.D. Copley
Comput. Phys. Commun. 7(1974)289
ACIC_v1_0 0001 SLAB GEOMETRY
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments; modification to slab geometry.
J.R.D. Copley
Comput. Phys. Commun. 9(1975)59
ACIC_v1_0 0002HORIZONTAL CYLINDER GEOMETRY
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments; modification to horizontal cylinder geometry.
J.R.D. Copley
Comput. Phys. Commun. 9(1975)64
ACIC_v1_0 0003 NEW ELSCAT SUBROUTINE
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments: improved computation of elastic coherent scattering intensities.
J.R.D. Copley
Comput. Phys. Commun. 21(1981)431
ACIC_v1_0 000ACORRECTION 11/10/79
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments. (C.P.C. 7(1974)289).
J.R.D. Copley
Comput. Phys. Commun. 20(1980)459
ACIC_v1_0 B00ACORRECTION TO 0002 11/10/79
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments: modification to horizontal cylinder geometry. (C.P.C. 9(1975)64).
J.R.D. Copley
Comput. Phys. Commun. 20(1980)459
ACIC_v2_0 MSCAT85
Improved Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments.
J.R.D. Copley, P. Verkerk, A.A. van Well, H. Fredrikze
Comput. Phys. Commun. 40(1986)337
ACIC_v2_0 0001 SPHERICAL GEOMETRY
Monte Carlo calculation of multiple scattering effects in thermal neutron scattering experiments: modification to spherical geometry.
J.R.D. Copley
Comput. Phys. Commun. 66(1991)403
ACXQ_v1_0 FYCOOR
I. A computer program for generation of a complete set of coordinates and force matrices for normal mode calculations of crystals and molecules.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)193
ACXR_v1_0 FYFRE
II. A program for computing normal modes of molecules, crystal phonon dispersion relations and structure factors for neutron inelastic scattering.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)219
ACXR_v1_0 000A CORRECTION 22/12/78
II. A program for computing normal modes of molecules, crystal phonon dispersion relations and structure factors for neutron inelastic scattering. (C.P.C. 14(1978)219).
F.Y. Hansen
Comput. Phys. Commun. 17(1979)423
ACXS_v1_0 FYADJ
III. A force constant adjuster program to obtain a least squares fit to observed frequencies of molecules and crystals.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)245
ACXT_v1_0 RESTOR 1
Computation of phonon spectrum from the cold neutron incoherent inelastic scattering by a polycrystal.
T.D. Sokolovskij, L.A. Rogoschenko
Comput. Phys. Commun. 13(1977)381
ACYR_v1_0 FYINT
I. A computer program for normalization and instrument correction of neutron diffraction data on non-crystalline materials to obtain the static structure factor.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)401
ACYS_v1_0 FYPAR
II. A computer program for calculation of parameters necessary for the computation of reliable pair distribution functions of non- crystalline materials from limited diffraction data.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)417
ACYT_v1_0 PAR
III. A computer program for calculation of reliable pair distribution functions of non-crystalline materials from limited diffraction data.
F.Y. Hansen
Comput. Phys. Commun. 15(1978)431
ADNF_v1_0 FLAC
Small angle scattering data analysis for dense polydisperse systems: the FLAC program.
F. Carsughi, A. Giacometti, D. Gazzillo
Comput. Phys. Commun. 133(2000)66
ADSW_v1_0 aCLIMAX4.0.1
ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra.
A.J. Ramirez-Cuesta
Comput. Phys. Commun. 157(2004)226
ADVC_v1_0 LORES
LORES: Low Resolution Shape Program for the Calculation of Small-Angle Scattering Profiles for Biological Macromolecules in Solution
J. Khou, A Deyhim, S. Krueger, S. K. Gregurick
Comput. Phys. Commun. 170(2005)186
ADZP_v1_0 MontePython
MontePython: Implementing Quantum Monte Carlo using Python
Jon Kristian Nilsen
Comput. Phys. Commun. 177(2007)799
AEUZ_v1_0 NXSG4
Polycrystalline Neutron Scattering for Geant4: NXSG4
T Kittelmann, M Boin
Comput. Phys. Commun. 189(2015)114
7.7 Other Condensed Matter inc. Simulation of Liquids and Solids
AADS_v1_0 DUMBELL
DUMBELL: a program to calculate the structure and thermodynamics of a classical fluid of hard, homonuclear diatomic molecules.
F. Lado
Comput. Phys. Commun. 39(1986)133
AADW_v1_0 MICROIS
Fortran code for the three-dimensional Ising model.
M. Creutz, K.J.M. Moriarty
Comput. Phys. Commun. 39(1986)173
AADW_v2_0 ISING
Vectorization of the three-dimensional Ising model program on the CDC CYBER 205.
M. Creutz, K.J.M. Moriarty, M. O'Brien
Comput. Phys. Commun. 42(1986)191
AALR_v1_0 MCMOLDYN/H2O
Computer simulation package for liquids and solids with polar interactions. I. MCMOLDYN/H2O: aqueous systems.
A. Laaksonen
Comput. Phys. Commun. 42(1986)271
AARM_v1_0 MDIONS
Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum.
N. Anastasiou, D. Fincham
Comput. Phys. Commun. 25(1982)159
AARM_v1_0 000A CORRECTION 09/09/82
Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum. (C.P.C. 25(1982)159).
N. Anastasiou, D. Fincham
Comput. Phys. Commun. 28(1983)323
AARM_v2_0 MDIONS (VECTORISED)
Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum (vectorised version on the CRAY-1).
D. Fincham
Comput. Phys. Commun. 25(1982)177
AARM_v2_0 000A CORRECTION 09/09/82
Programs for the dynamic simulation of liquids and solids. II. MDIONS: rigid ions using the Ewald sum (vectorised version on the CRAY-1). (C.P.C. 25(1982)177).
D. Fincham
Comput. Phys. Commun. 28(1983)323
ABJD_v1_0 VX
A vector code for the numerical simulation of cosmic strings and flux vortices in superconductors on the ETA-10.
K.J.M. Moriarty, E. Myers, C. Rebbi
Comput. Phys. Commun. 54(1989)273
ABRW_v1_0 MDPYRS1
Molecular dynamics simulation program of order N for condensed matter. I. MDPYRS1: scalar pyramid, short-range interactions.
Z.A. Rycerz, P.W.M. Jacobs
Comput. Phys. Commun. 60(1990)53
ABTP_v1_0 MDPYRV1
Vectorized program of order N for molecular dynamics simulation of condensed matter. I. MDPYRV1: vector pyramid, short-range interactions.
Z.A. Rycerz, P.W.M. Jacobs
Comput. Phys. Commun. 62(1991)125
ABTQ_v1_0 MDSLAB1
Vectorized program of order N for molecular dynamics simulation of condensed matter. II. MDSLAB1: slab, short-range interactions.
Z.A. Rycerz, P.W.M. Jacobs
Comput. Phys. Commun. 62(1991)145
ABVO_v1_0 MDATOM
Programs for the molecular dynamics simulation of liquids: I. Spherical molecules with short-ranged interactions.
D. Fincham
Comput. Phys. Commun. 21(1980)247
ABZC_v1_0 MDSPNL
Molecular dynamics program of order N for simulation of condensed matter systems II. MDSPNL: pyramid with neighbour list, short-range interactions.
Z.A. Rycerz
Comput. Phys. Commun. 61(1990)361
ABZD_v1_0 SIMLYS
SIMLYS: a software package for trajectory analysis of molecular dynamics simulations.
P. Kruger, M. Luke, A. Szameit
Comput. Phys. Commun. 62(1991)371
ABZD_v2_0 SIMLYS 2.0
SIMLYS version 2.0: A software package for trajectory analysis of molecular dynamics simulations.
P. Kruger, A. Szameit
Comput. Phys. Commun. 72(1992)265
ABZF_v1_0 NSCP3D
C-language program for the irregular close packing of hard spheres.
M. Bargiel, J. Moscinski
Comput. Phys. Commun. 64(1991)183
ABZG_v1_0 MD3DLJ
C-language molecular dynamics program for the simulation of Lennard- Jones particles.
M. Bargiel, W. Dzwinel, J. Kitowski, J. Moscinski
Comput. Phys. Commun. 64(1991)193
ABZT_v1_0 STRIP
Hilbert space and structure constants of descendant fields in two- dimensional conformal theories.
M. Lassig, G. Mussardo
Comput. Phys. Commun. 66(1991)71
ACBD_v1_0 QPMHPC
Fortran code for the cluster Monte Carlo study of the q-state Potts model on D-dimensional hypercubic lattices.
L.-J. Chen, C.-K. Hu, K.-S. Mak
Comput. Phys. Commun. 66(1991)377
ACBN_v1_0 GEGIO
Molecular associations from ab initio pair potentials.
E. Iglesias, T.L. Sordo, J.A. Sordo
Comput. Phys. Commun. 67(1991)268
ACKA_v1_0 GINZBURG-LANDAU-FLUXOIDS
Ginzburg-Landau fluxoids. See erratum Comp. Phys. Commun. 1(1970)291.
U. Kammerer
Comput. Phys. Commun. 1(1969)10
ACKB_v1_0 SYMMETRIC NEEL WALLS
Symmetric Neel walls in thin magnetic films.
A. Hubert
Comput. Phys. Commun. 1(1970)343
ACKB_v1_0 0001 INTERNAL IMPROVEMENTS
Symmetric Neel walls in thin magnetic films. An adaptation to increase the range of convergence.
A. Hubert
Comput. Phys. Commun. 1(1970)468
ACKP_v1_0 TSP
Simulation of thermally stimulated dipolar processes in dielectrics.
A. Linkens, J. Vanderschueren, P. Parot, J. Gasiot
Comput. Phys. Commun. 13(1977)411
ACYN_v1_0 USSI
Simulation of ultrasonic degradation of macromolecules in solution.
A. Linkens, J. Niezette, J. Vanderschueren
Comput. Phys. Commun. 15(1978)375
ADBE_v1_0 N_3dim
Reduced event-list on an array for many-body simulation.
K. Shida, S. Yamada
Comput. Phys. Commun. 86(1995)289
ADBK_v1_0 HYDROLIB
HYDROLIB: a library for the evaluation of hydrodynamic interactions in colloidal suspensions.
K. Hinsen
Comput. Phys. Commun. 88(1995)327
ADBQ_v1_0 SERENA, Version 1.0
SERENA: a program for calculating X-ray diffuse scattering intensities from molecular dynamics trajectories.
A.M. Micu, J.C. Smith
Comput. Phys. Commun. 91(1995)331
ADCM_v1_0 BANDSTRAIN
Interface simulation of strained and non abrupt III-V quantum wells. Part 1: band profile calculation.
C. Lamberti
Comput. Phys. Commun. 93(1996)53
ADCN_v1_0 PLSIMUL
Interface simulation of strained and non abrupt III-V quantum wells. Part 2: energy level calculation versus experimental data.
C. Lamberti
Comput. Phys. Commun. 93(1996)82
ADER_v1_0 FPF
Filtered propagator functional for iterative dynamics of quantum dissipative systems.
E. Sim, N. Makri
Comput. Phys. Commun. 99(1997)335
ADJU_v1_0 GenPol
Efficient hybrid algorithm for the dynamic creation of wormlike chains in solutions, brushes, melts and glasses.
M. Kroger
Comput. Phys. Commun. 118(1999)278
ADKS_v1_0 Fracture
An interactive simulation program for visualizing complex phenomena in solids.
J. Merimaa, L.F. Perondi, K. Kaski
Comput. Phys. Commun. 124(2000)60
ADLT_v1_0 Moldy
Moldy: a portable molecular dynamics simulation program for serial and parallel computers.
K. Refson
Comput. Phys. Commun. 126(2000)310
ADLW_v1_0 M.DynaMix
M.DynaMix - a scalable portable parallel MD simulation package for arbitrary molecular mixtures.
A.P. Lyubartsev, A. Laaksonen
Comput. Phys. Commun. 128(2000)565
ADPZ_v1_0 RLSCODE
Recognition and analysis of local structure in polycrystalline configurations.
I. Stankovic, M. Kroger, S. Hess
Comput. Phys. Commun. 145(2002)371
ADQI_v1_0 siliconiap
Optimization and parallelization of a force field for silicon using OpenMP.
S. Goedecker
Comput. Phys. Commun. 148(2002)124
ADQX_v1_0 octopus
octopus: a first-principles tool for excited electron-ion dynamics.
M.A.L. Marques, A. Castro, G.F. Bertsch, A. Rubio
Comput. Phys. Commun. 151(2003)60
ADRP_v1_0 PHASECALC
PHASECALC: a code for the calculation of pseudobinary phase diagrams using no adjustable parameters.
D.A. Barlow
Comput. Phys. Commun. 153(2003)227
ADSG_v1_0 MOLED
MOLED: simulation of multilayer organic light emitting diodes.
H. Houili, E. Tutis, H. Lutjens, M.N. Bussac, L. Zuppiroli
Comput. Phys. Commun. 156(2003)108
ADVG_v1_0 Z
Shortest multiple disconnected path for the analysis of entanglements in two-and three-dimensional polymeric systems
Martin Kröger
Comput. Phys. Commun. 168(2005)209
ADWZ_v1_0 bose.x
A basis-set based Fortran program to solve the Gross-Pitaevskii Equation for dilute Bose gases in harmonic and anharmonic traps.
Rakesh Prabhat Tiwari, Alok Shukla
Comput. Phys. Commun. 174(2006)966
ADXP_v1_0 MM_PAR
A general purpose parallel molecular dynamics simulation program
Kwang Jin Oh, Michael L. Klein
Comput. Phys. Commun. 174(2006)560
ADXP_v2_0 mm_par2.0
mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP
Kwang Jin Oh, Ji Hoon Kang, Hun Joo Myung
Comput. Phys. Commun. 183(2012)440
ADYJ_v1_0 ALINE, an Atomic Laboratory for Interactive Numerical Experiments.
Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals.
M. Patriarca, A. Kuronen, M. Robles, K. Kaski
Comput. Phys. Commun. 176(2007)38
AEAO_v1_0 HRMC version 1.0
HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials
G. Opletal, T. C. Petersen, B. O Malley, I. K. Snook, D. G. McCulloch, I. Yarovsky
Comput. Phys. Commun. 178(2008)777
AEAO_v1_1 HRMC version 1.1
HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials
G. Opletal, T.C. Petersen, B. O'Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky
Comput. Phys. Commun. 182(2011)542
AEAO_v2_0 HRMC version 2.0
HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials
G. Opletal, T.C. Petersen, I.K. Snook, S.P. Russo
Comput. Phys. Commun. 184(2013)1946
AEAO_v2_1 HRMC version 2.1
HRMC_2.1: Hybrid Reverse Monte Carlo method with silicon, carbon, germanium and silicon carbide potentials
G. Opletal, T. C. Petersen, S. P. Russo
Comput. Phys. Commun. 185(2014)1854
AEBB_v1_0 trap.x
A Fortran 90 program to solve the Hartree-Fock equations for interacting spin-½ Fermions confined in Harmonic potentials
Hridis Kumar Pal, Alok Shukla
Comput. Phys. Commun. 179(2008)267
AECW_v1_0 FixGFC/FixGFMD
Implementation of Green's function molecular dynamics: an extension to LAMMPS
Ling Ti Kong, Guido Bartels, Carlos Campañá, Colin Denniston, Martin H. Müser
Comput. Phys. Commun. 180(2009)1004
AECW_v1_1 FixGFC/FixGFMD v1.12
An improved version of the Green's function molecular dynamics method
Ling Ti Kong, Colin Denniston, Martin H. Müser
Comput. Phys. Commun. 182(2011)540
AEDD_v1_0 FracMAP
FracMAP: a user-interactive package for performing simulation and orientation-specific morphology analysis of fractal-like solid nano-agglomerates
Rajan K. Chakrabarty, Mark A. Garro, Shammah Chancellor, Christopher Herald, Hans Moosmüller
Comput. Phys. Commun. 180(2009)1376
AEDE_v1_0 lammps-cgpva
Coding Coarse Grained Polymer Model for LAMMPS and Its Application to Polymer Crystallization
Chuanfu Luo, Jens-Uwe Sommer
Comput. Phys. Commun. 180(2009)1382
AEEE_v2_0 PLUMED 2
PLUMED 2: New feathers for an old bird
Gareth A Tribello, Massimiliano Bonomi, Davide Branduardi, Carlo Camilloni, Giovanni Bussi
Comput. Phys. Commun. 185(2014)604
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEGX_v1_0 XtalOpt
XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
David C. Lonie, Eva Zurek
Comput. Phys. Commun. 182(2011)372
AEGX_v2_0 XtalOpt
XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
David C. Lonie, Eva Zurek
Comput. Phys. Commun. 182(2011)2305
AEGX_v3_0 XtalOpt
XtalOpt Version r9: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction
Zackary Falls, David C. Lonie, Patrick Avery, Andrew Shamp, Eva Zurek
Comput. Phys. Commun. 199(2016)178
AEHB_v1_0 ElAM4.1
ElAM: A computer program for the analysis and representation of anisotropic elastic properties
Arnaud Marmier, Zoe A.D. Lethbridge, Richard I. Walton, Christopher W. Smith, Stephen C. Parker, Kenneth E. Evans
Comput. Phys. Commun. 181(2010)2102
AEHG_v1_0 LPMD
Las Palmeras Molecular Dynamics: A Flexible and Modular Molecular Dynamics Code
Sergio Davis, Claudia Loyola, Felipe González, Joaquín Peralta
Comput. Phys. Commun. 181(2010)2126
AEIX_v1_0 turboTDDFT
turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni
Comput. Phys. Commun. 182(2011)1744
AEIX_v2_0 turboTDDFT 2.0
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni
Comput. Phys. Commun. 185(2014)2080
AEJE_v1_0 QSATS
QSATS: MPI-driven quantum simulations of atomic solids at zero temperature
Robert J. Hinde
Comput. Phys. Commun. 182(2011)2339
AEJF_v1_0 ms2
ms2: A Molecular Simulation Tool for Thermodynamic Properties
Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara-Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse, Jadran Vrabec
Comput. Phys. Commun. 182(2011)2350
AEJF_v2_0 ms2
ms2: A molecular simulation tool for thermodynamic properties, new version release
Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Hans Hasse, Jadran Vrabec
Comput. Phys. Commun. 185(2014)3302
AEJU_v1_0 MOLDY
The MOLDY short-range molecular dynamics package
G.J. Ackland, K. D'Mellow, S.L. Daraszewicz, D.J. Hepburn, M. Uhrin, K. Stratford
Comput. Phys. Commun. 182(2011)2587
AEKM_v1_0 CASHEW (Coarse Approach Simulator for Hydrogen-bonding Effects in Water)
A molecular dynamics implementation of the 3D Mercedes-Benz water model
T. Hynninen, C. L. Dias, A. Mkrtchyan, V. Heinonen, M. Karttunen, A.S. Foster, T. Ala-Nissila
Comput. Phys. Commun. 183(2012)363
AEMG_v1_0 SGFF
Regularization of multi-soliton form factors in sine-Gordon model
T. Pálmai
Comput. Phys. Commun. 183(2012)1813
AEOJ_v1_0 NLSEmagic
NLSEmagic: Nonlinear Schrödinger Equation Multidimensional Matlab-based GPU-accelerated Integrators using Compact High-order Schemes
R.M. Caplan
Comput. Phys. Commun. 184(2013)1250
AEPC_v1_0 HacFoam
A Hybrid Atomistic-Continuum Model for Fluid Flow Using LAMMPS and OpenFOAM
Ian A. Cosden, Jennifer R. Lukes
Comput. Phys. Commun. 184(2013)1958
AEPH_v1_0 fix_lb_fluid
Hydrodynamic Forces Implemented into LAMMPS Through a Lattice-Boltzmann Fluid
F.E. Mackay, S.T.T Ollila, C. Denniston
Comput. Phys. Commun. 184(2013)2021
AEQZ_v1_0 2Ddend
Large-scale parallel lattice Boltzmann - cellular automaton model of two-dimensional dendritic growth
Bohumir Jelinek, Mohsen Eshraghi, Sergio Felicelli, John F. Peters
Comput. Phys. Commun. 185(2014)939
AERN_v1_0 i-PI
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Michele Ceriotti, Joshua More, David E. Manolopoulos
Comput. Phys. Commun. 185(2014)1019
AERQ_v1_0 SYMPLER
SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface
David Kauzlarić, Marek Dynowski, Lars Pastewka, Andreas Greiner, Jan G. Korvink
Comput. Phys. Commun. 185(2014)1085
AESU_v1_0 kmos
kmos: A lattice kinetic Monte Carlo framework
Max J. Hoffmann, Sebastian Matera, Karsten Reuter
Comput. Phys. Commun. 185(2014)2138
AETU_v1_0 GPELab
GPELab, a Matlab Toolbox to solve Gross-Pitaevskii Equations I: computation of stationary solutions
Xavier Antoine, Romain Duboscq
Comput. Phys. Commun. 185(2014)2969
AETU_v2_0 GPELab
GPELab, a Matlab Toolbox to solve Gross-Pitaevskii Equations II: dynamics and stochastic simulations
Xavier Antoine, Romain Duboscq
Comput. Phys. Commun. 193(2015)95
AEUL_v1_0 ALPS MPS
Matrix Product State applications for the ALPS project
Michele Dolfi, Bela Bauer, Sebastian Keller, Alexandr Kosenkov, Timothée Ewart, Adrian Kantian, Thierry Giamarchi, Matthias Troyer
Comput. Phys. Commun. 185(2014)3430
AEUP_v1_0 QL
Fast quantum Monte Carlo on a GPU
Yaroslav Lutsyshyn
Comput. Phys. Commun. 187(2015)162
AEUZ_v1_0 NXSG4
Polycrystalline Neutron Scattering for Geant4: NXSG4
T Kittelmann, M Boin
Comput. Phys. Commun. 189(2015)114
AEVH_v1_0 Compute stress spatial
Precise Calculation of the Local Pressure Tensor in Cartesian and Spherical Coordinates in LAMMPS
Takenobu Nakamura, Shuhei Kawamoto, Wataru Shinoda
Comput. Phys. Commun. 190(2015)120
AEVR_v1_0 OpenMM accelerated MMTK
OpenMM Accelerated MMTK
Kevin P. Bishop, Nabil F. Faruk, Steve C. Constable, Pierre-Nicholas Roy
Comput. Phys. Commun. 191(2015)203
AEWS_v1_0 QMMMW
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
Changru Ma, Layla Martin-Samos, Stefano Fabris, Alessandro Laio, Simone Piccinin
Comput. Phys. Commun. 195(2015)191
AEXP_v1_0 Polyana
POLYANA - A tool for the calculation of molecular radial distribution functions
Christos Dimitroulis, Theophanes Raptis, Vasilios Raptis
Comput. Phys. Commun. 197(2015)220
AEXQ_v1_0 JETSPIN
JETSPIN: a specific-purpose open-source software for simulations of nanofiber electrospinning
Marco Lauricella, Giuseppe Pontrelli, Ivan Coluzza, Dario Pisignano, Sauro Succi
Comput. Phys. Commun. 197(2015)227
AEYC_v1_0 Metadyn View
Metadyn View: Fast Web-Based Viewer of Free Energy Surfaces Calculated by Metadynamics
Petr Hosek, Vojtech Spiwok
Comput. Phys. Commun. 198(2016)222
AEYE_v1_0 Pysic
An object oriented Python interface for atomistic simulations
T. Hynninen, L. Himanen, V. Parkkinen, T. Musso, A. S. Foster, J. Corander
Comput. Phys. Commun. 198(2016)230
AEYN_v1_0 TEBDOL
Parallel implementation of the time-evolving block decimation algorithm for the Bose-Hubbard model
Miroslav Urbanek, Pavel Soldán
Comput. Phys. Commun. 199(2016)170
AEYW_v1_0 MaMiCo
MaMiCo: Software Design for Parallel Molecular-Continuum Flow Simulations
Philipp Neumann, Hanno Flohr, Rahul Arora, Piet Jarmatz, Nikola Tchipev, Hans-Joachim Bungartz
Comput. Phys. Commun. 200(2016)324
AEZP_v1_0 POSMat
Potential Optimization Software for Materials (POSMat)
Jackelyn A. Martinez, Aleksandr Chernatynskiy, Dundar E. Yilmaz, Tao Liang, Susan B. Sinnott, Simon R. Phillpot
Comput. Phys. Commun. 203(2016)201
AFAF_v1_0 TRIQS/DFTTools
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg E. Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet
Comput. Phys. Commun. 204(2016)200
AFAN_v1_0 SPILADY, version 1.0
SPILADY: A Parallel CPU and GPU Code for Spin-Lattice Magnetic Molecular Dynamics Simulations
Pui-Wai Ma, S. L. Dudarev, C. H. Woo
Comput. Phys. Commun. 207(2016)350
AFAS_v1_0 MDBenchmarks
An analytical benchmark and a Mathematica program for MD codes: testing LAMMPS on the 2nd generation Brenner potential
Antonino Favata, Andrea Micheletti, Seunghwa Ryu, Nicola M. Pugno
Comput. Phys. Commun. 207(2016)426
AFAZ_v1_0 MAGE (Mif/M-file Automatic GEnerator)
MAGE (M-file/Mif Automatic GEnerator): a graphical interface tool for automatic generation of Object Oriented Micromagnetic Framework configuration files and Matlab scripts for results analysis
Jakub Chçciński, Marek Frankowski
Comput. Phys. Commun. 207(2016)487
AFBD_v1_0 GPFEM
A finite-element toolbox for the stationary Gross-Pitaevskii equation with rotation
Guillaume Vergez, Ionut Danaila, Sylvain Auliac, Frédéric Hecht
Comput. Phys. Commun. 209(2016)144
AFBE_v1_0 raaSAFT
raaSAFT: a framework enabling coarse-grained molecular dynamics simulations based on the SAFT-γ Mie force field
Åsmund Ervik, Guadalupe Jiménez Serratos, Erich A. Müller
Comput. Phys. Commun. 212(2016)161
AFBQ_v1_0 EPCGP
Numerical modeling of exciton-polariton Bose-Einstein condensate in a microcavity
Oksana Voronych, Adam Buraczewski, Michal Matuszewski, Magdalena Stobińska
Comput. Phys. Commun. 215(2017)246
7.8 Structure and Lattice Dynamics
AADC_v1_0 NPHZB84
Multiphonon X-ray scattering.
J.S. Reid
Comput. Phys. Commun. 38(1985)43
AALZ_v1_0 SPHZB86
Single-phonon X-ray scattering.
J.S. Reid
Comput. Phys. Commun. 42(1986)417
AAOJ_v1_0 ACOUSTIC PHONON ANISOTROPY
Acoustic phonon anisotropy: phonon focusing.
G.A. Northrop
Comput. Phys. Commun. 28(1982)103
AATG_v1_0 CAROLINA
Low temperature Gruneisen parameter of cubic ionic crystals.
A. Batana, M.C. Monard, M.R. Soriano
Comput. Phys. Commun. 43(1987)399
AATS_v1_0 KAPPA,KP
High temperature expansion via Schwinger-Dyson equations: the planar rotator model on a triangular lattice.
P. Butera, R. Cabassi, M. Comi, G. Marchesini
Comput. Phys. Commun. 44(1987)143
AATZ_v1_0 DWB87
Harmonic Debye-Waller factors for cubic materials.
J.S. Reid
Comput. Phys. Commun. 46(1987)141
ACBM_v1_0 FP
A set of routines for efficient and accurate computation of lattice sums of 1/r**n-potentials.
M. Monkenbusch
Comput. Phys. Commun. 67(1991)343
ACKJ_v1_0 NORMAL COORDINATE ANALYSIS
Normal coordinate analysis of crystals.
J.Th.M. de Hosson
Comput. Phys. Commun. 10(1975)104
ACKQ_v1_0 HEXALAT
Two subroutines for calculating lattice sums and the distortion field due to a point force in hexagonal systems.
W. Maysenholder
Comput. Phys. Commun. 24(1981)89
ACMA_v1_0 NA CL MADELUNG FIELD
The Madelung potential and electric field intensity for a sodium chloride and for a caesium chloride lattice.
U. Opik, R.F. Wood
Comput. Phys. Commun. 1(1970)281
ACMB_v1_0 CS CL MADELUNG FIELD
The Madelung potential and electric field intensity for a sodium chloride and for a caesium chloride lattice.
U. Opik, R.F. Wood
Comput. Phys. Commun. 1(1970)282
ACMI_v1_0 GROUP THEORY OF LATTICE DYNAMICS
Group-theoretical analysis of lattice vibrations. See erratum Comp. Phys. Commun. 4(1972)382.
T.G. Worlton, J.L. Warren
Comput. Phys. Commun. 3(1972)88
ACMI_v1_0 0001 EXTERNAL MODES
External modes of molecular crystals.
T.G. Worlton
Comput. Phys. Commun. 4(1972)249
ACMI_v1_0 0002 IMR CALCULATION
Irreducible multiplier representations.
T.G. Worlton
Comput. Phys. Commun. 6(1973)149
ACMI_v1_0 B00ACORRECTION TO 0002 04/08/74
Irreducible multiplier representations. (C.P.C. 6(1973)149).
T.G. Worlton
Comput. Phys. Commun. 8(1974)141
ACMI_v2_0 GROUP THEORY LATTICE DYNAMICS 2
Improved version of group-theoretical analysis of lattice dynamics.
J.L. Warren, T.G. Worlton
Comput. Phys. Commun. 8(1974)71
ACMO_v1_0 MADELUNG DERIVATIVES
Calculation of the first derivatives of Madelung constants with respect to cell lengths.
H.D.B. Jenkins, K.F. Pratt
Comput. Phys. Commun. 13(1977)341
ACMP_v1_0 LATTICE DYNAMICS OF ZINCBLENDE
Lattice dynamics of zincblende structure compounds using deformation- dipole model and rigid ion model.
K. Kunc, O.H. Nielsen
Comput. Phys. Commun. 16(1979)181
ACMU_v1_0 LATEN
LATEN: a complete lattice energy program.
H.D.B. Jenkins, K.F. Pratt
Comput. Phys. Commun. 21(1980)257
ACUA_v1_0 SPACE GROUP REPRESENTATIONS
Numerical calculations of the irreducible representations of space groups.
N. Neto
Comput. Phys. Commun. 9(1975)231
ACUC_v1_0 LATTICE DYNAMICS - SHELL MODEL
Lattice dynamics of zincblende structure compounds II. Shell model.
K. Kunc, O.H. Nielsen
Comput. Phys. Commun. 17(1979)413
ACUD_v1_0 ADIABATIC BOND CHARGE MODEL
Lattice dynamics of group IV semiconductors using an adiabatic bond charge model.
O.H. Nielsen, W. Weber
Comput. Phys. Commun. 18(1979)101
ACUG_v1_0 LATTICE DYNAMICS OF ZINCBLENDE
Lattice dynamics of zincblende structure compounds using a deformable ion model.
O.H. Nielsen, S.S. Jaswal
Comput. Phys. Commun. 25(1982)269
ACWY_v1_0 KCOUL1
Coulomb coefficients for complex ionic crystals.
D.C. Sutherland, W.G. Ferrier
Comput. Phys. Commun. 12(1976)179
ACXQ_v1_0 FYCOOR
I. A computer program for generation of a complete set of coordinates and force matrices for normal mode calculations of crystals and molecules.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)193
ACXR_v1_0 FYFRE
II. A program for computing normal modes of molecules, crystal phonon dispersion relations and structure factors for neutron inelastic scattering.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)219
ACXR_v1_0 000A CORRECTION 22/12/78
II. A program for computing normal modes of molecules, crystal phonon dispersion relations and structure factors for neutron inelastic scattering. (C.P.C. 14(1978)219).
F.Y. Hansen
Comput. Phys. Commun. 17(1979)423
ACXS_v1_0 FYADJ
III. A force constant adjuster program to obtain a least squares fit to observed frequencies of molecules and crystals.
F.Y. Hansen
Comput. Phys. Commun. 14(1978)245
ACXT_v1_0 RESTOR 1
Computation of phonon spectrum from the cold neutron incoherent inelastic scattering by a polycrystal.
T.D. Sokolovskij, L.A. Rogoschenko
Comput. Phys. Commun. 13(1977)381
ADAQ_v1_0 MCFOC
Phonon focussing patterns: Monte Carlo simulation of the motion of ballistic phonon beams in cubic crystals.
W.M. Gancza, T. Paszkiewicz
Comput. Phys. Commun. 85(1995)423
ADBD_v1_0 Indep
Computation of the independent elements of the dynamical matrix.
Z.W. Hendrikse, M.O. Elout, W.J.A. Maaskant
Comput. Phys. Commun. 86(1995)297
ADKP_v1_0 mdprs
A high performance Fortran implementation of a tight-binding molecular dynamics simulation.
B. Di Martino, M. Celino, V. Rosato
Comput. Phys. Commun. 120(1999)255
ADON_v1_0 SGROUP
Determination of the space group and unit cell for a periodic solid.
B.Z. Yanchitsky, A.N. Timoshevskii
Comput. Phys. Commun. 139(2001)235
ADSY_v1_0 GIBBS
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model.
A. Blanco, E. Francisco, V. Luana
Comput. Phys. Commun. 158(2004)57
ADUT_v1_0 MULTEL
A layer-multiple-scattering method for phononic crystals and heterostructures of such.
R. Sainidou, N. Stefanou, I.E. Psarobas, A. Modinos
Comput. Phys. Commun. 166(2005)197
AEDP_v1_0 PHON
PHON A program to calculate phonons using the small displacement method
Dario Alfè
Comput. Phys. Commun. 180(2009)2622
AEEU_v1_0 ABINIT
ABINIT : first-principles approach to material and nanosystem properties.
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M. J. Verstraete, G. Zerah, J.W. Zwanziger
Comput. Phys. Commun. 180(2009)2582
AEEU_v2_0 ABINIT
Recent developments in the ABINIT software package
X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D. R. Hamann, L. He, G. Jomard r, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacević, A. Martin, C. Martins, M. J. T. Oliveira, S. Poncé, Y. Pouillon, T. Rangel, G.-M. Rignanese, A. H. Romero, B. Rousseau, O. Rubel, A. A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M. J. Verstraete, D. Waroquiers, J. Wiktor, B Xu, A. Zhou, J. W. Zwanziger
Comput. Phys. Commun. 205(2016)106
AEHA_v2_0 EPW
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
S. Poncé, E. R. Margine, C. Verdi, F. Giustino
Comput. Phys. Commun. 209(2016)116
AEIA_v1_0 edgecount
Armchair or Zigzag? A tool for characterizing graphene edge
Abhishek K. Singha, Evgeni S. Penev, Boris I. Yakobson
Comput. Phys. Commun. 182(2011)804
AEII_v1_0 DoQO
Diagonalisation of Quantum Observables on Regular Lattices and General Graphs
Niall Moran, Graham Kells, Jiri Vala
Comput. Phys. Commun. 182(2011)1083
AEIM_v1_0 CIF2Cell
CIF2Cell: Generating geometries for electronic structure programs
Torbjörn Björkman
Comput. Phys. Commun. 182(2011)1183
AEJB_v1_0 FixPhonon, version 1.0
Phonon dispersion measured directly from molecular dynamics simulations
Ling Ti Kong
Comput. Phys. Commun. 182(2011)2201
AEJI_v1_0 Gibbs2
Gibbs2: A new version of the quasi-harmonic model code. II. Models for solid-state thermodynamics, features and implementation.
A. Otero-de-la-Roza, David Abbasi-Pérez, Víctor Luaña
Comput. Phys. Commun. 182(2011)2232
AEKV_v1_0 XtalComp
Identifying Duplicate Crystal Structures: XtalComp, an Open-Source Solution
David C. Lonie, Eva Zurek
Comput. Phys. Commun. 183(2012)690
AEOZ_v1_0 EVO
EVO - Evolutionary algorithm for crystal structure prediction
Silvia Bahmann, Jens Kortus
Comput. Phys. Commun. 184(2013)1618
AERH_v1_0 udkm1Dsim
udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter
D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising, M. Bargheer
Comput. Phys. Commun. 185(2014)651
AETS_v1_0 YPHON
YPHON: A Package for Calculating Phonons of Polar Materials
Yi Wang, Long-Qing Chen, Zi-Kui Liu
Comput. Phys. Commun. 185(2014)2950
AEVO_v1_0 PhonTS
Phonon Transport Simulator (PhonTS)
Aleksandr Chernatynskiy, Simon R. Phillpot
Comput. Phys. Commun. 192(2015)196
AEVQ_v1_0 Phasego
Phasego: A toolkit for automatic calculation and plot of phase diagram
Zhong-Li Liu
Comput. Phys. Commun. 191(2015)150
AEVQ_v2_0 Phasego2
Phasego 2.0: Counting full anharmonic effects from high-temperature phonon density of states
Zhong-Li Liu
Comput. Phys. Commun. 197(2015)341
AEWA_v1_0 AWESoMe
AWESoMe: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids
Daniel Mũnoz-Santiburcio, Alfonso Hernández-Laguna, Juan I. Soto
Comput. Phys. Commun. 192(2015)272
AEYL_v1_0 Bill2d
Bill2d - A software package for classical two-dimensional Hamiltonian systems
J. Solanpää, P.J.J. Luukko, E. Räsänen
Comput. Phys. Commun. 199(2016)133
AEZP_v1_0 POSMat
Potential Optimization Software for Materials (POSMat)
Jackelyn A. Martinez, Aleksandr Chernatynskiy, Dundar E. Yilmaz, Tao Liang, Susan B. Sinnott, Simon R. Phillpot
Comput. Phys. Commun. 203(2016)201
AFAT_v1_0 Christoffel
Solving the Christoffel equation: phase and group velocities
Jan W. Jaeken, Stefaan Cottenier
Comput. Phys. Commun. 207(2016)445
AFBI_v1_0 Phonon Unfolding
Phonon Unfolding: A program for unfolding phonon dispersions of materials
Fawei Zheng, Ping Zhang
Comput. Phys. Commun. 210(2016)139
7.9 Transport Properties
ACIA_v1_0 ELECTROTRANSPORT SIMULATION
Simulation of chemical profiles during electrotransport.
D.L. Olson, J.L. Blough, T.S. Lakshmanan, D.A. Rigney
Comput. Phys. Commun. 5(1973)430
ACKC_v1_0 MUKUL
A routine for calculating the form-factor and the electrical resistivity of liquid N.F.E. metals.
Md.M. Islam
Comput. Phys. Commun. 5(1973)299
ACKT_v1_0 AVA
A program for calculating the structure factors of liquid metals and binary liquid alloys.
Md.M. Islam
Comput. Phys. Commun. 23(1981)43
ADKI_v1_0 KUBO
Computational implementation of the Kubo formula for the static conductance: application to two-dimensional quantum dots.
J.A. Verges
Comput. Phys. Commun. 118(1999)71
ADXU_v1_0 BoltzTrap
BoltzTraP. A code for calculating band-structure dependent quantities.
Georg K. H. Madsen, David J. Singh
Comput. Phys. Commun. 175(2006)67
AEAU_v1_0 CompositeMaterials
Calculation of Effective Conductivity of 2D and 3D Composite Materials with Anisotropic Constituents and Different Inclusion Shapes in Mathematica
José Luis Gómez-Muñoz, Julián Bravo-Castillero
Comput. Phys. Commun. 179(2008)275
AEHA_v2_0 EPW
EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
S. Poncé, E. R. Margine, C. Verdi, F. Giustino
Comput. Phys. Commun. 209(2016)116
AEJF_v1_0 ms2
ms2: A Molecular Simulation Tool for Thermodynamic Properties
Stephan Deublein, Bernhard Eckl, Jürgen Stoll, Sergey V. Lishchuk, Gabriela Guevara-Carrion, Colin W. Glass, Thorsten Merker, Martin Bernreuther, Hans Hasse, Jadran Vrabec
Comput. Phys. Commun. 182(2011)2350
AEJF_v2_0 ms2
ms2: A molecular simulation tool for thermodynamic properties, new version release
Colin W. Glass, Steffen Reiser, Gábor Rutkai, Stephan Deublein, Andreas Köster, Gabriela Guevara-Carrion, Amer Wafai, Martin Horsch, Martin Bernreuther, Thorsten Windmann, Hans Hasse, Jadran Vrabec
Comput. Phys. Commun. 185(2014)3302
AEJJ_v1_0 poresizedist
Pore scale definition and computation from tomography data
P.M. Dupuy, P. Austin, G.W. Delaney, M.P. Schwarz
Comput. Phys. Commun. 182(2011)2249
AEJV_v1_0 FPMu
A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles
Zi Li, Xu Zhang, Gang Lu
Comput. Phys. Commun. 182(2011)2632
AEKG_v1_0 multiband-kp
General R-matrix approach for integrating the multiband k . p equation in layered semiconductor structures
A.E. Botha
Comput. Phys. Commun. 183(2012)197
AEOU_v1_0 WignerEisenbud
Efficient Computation of Wigner-Eisenbud Functions
Bahaaudin M. Raffah, Paul C. Abbott
Comput. Phys. Commun. 184(2013)1581
AEQX_v1_0 BoltzWann
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari
Comput. Phys. Commun. 185(2014)422
AEQX_v2_0 BoltzWann
An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari
Comput. Phys. Commun. 185(2014)2311
AERH_v1_0 udkm1Dsim
udkm1Dsim - A Simulation Toolkit for 1D Ultrafast Dynamics in Condensed Matter
D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising, M. Bargheer
Comput. Phys. Commun. 185(2014)651
AESL_v1_0 ShengBTE
ShengBTE: a solver of the Boltzmann transport equation for phonons
Wu Li, Jesús Carrete, Nebil A. Katcho, Natalio Mingoa
Comput. Phys. Commun. 185(2014)1747
AEVO_v1_0 PhonTS
Phonon Transport Simulator (PhonTS)
Aleksandr Chernatynskiy, Simon R. Phillpot
Comput. Phys. Commun. 192(2015)196
AEYL_v1_0 Bill2d
Bill2d - A software package for classical two-dimensional Hamiltonian systems
J. Solanpää, P.J.J. Luukko, E. Räsänen
Comput. Phys. Commun. 199(2016)133
AFAF_v1_0 TRIQS/DFTTools
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
Markus Aichhorn, Leonid Pourovskii, Priyanka Seth, Veronica Vildosola, Manuel Zingl, Oleg E. Peil, Xiaoyu Deng, Jernej Mravlje, Gernot J. Kraberger, Cyril Martins, Michel Ferrero, Olivier Parcollet
Comput. Phys. Commun. 204(2016)200
7.10 Collisions in Solids
ABFH_v1_0 TRIDYN (VERSION 3.1)
TRIDYN: binary collision simulation of atomic collisions and dynamic composition changes in solids.
W. Moller, W. Eckstein, J.P. Biersack
Comput. Phys. Commun. 51(1988)355
ABTZ_v1_0 ITAP
Ion trajectory analysis program (ITAP).
D.L. Youchison, M.D. Nahemow
Comput. Phys. Commun. 64(1991)167
ACHV_v1_0 SCT89
SCT89: a computer code for atomic and molecular scattering from clean and adsorbate covered surfaces.
D.E. Sanders, M.S. Stave, L.S. Perkins, A.E. DePristo
Comput. Phys. Commun. 70(1992)579
ADDR_v1_0 FBWPSURF
Nonreactive atom/molecule-surface scattering within the finite basis wave packet method.
D. Lemoine
Comput. Phys. Commun. 97(1996)331
ADOF_v1_0 ERWP
Quantum wave packet approach to the Eley-Rideal reactive scattering between a gas phase atom and an adsorbate.
D. Lemoine, B. Jackson
Comput. Phys. Commun. 137(2001)415
AEKX_v1_0 RCE_H-like_1
Resonant Coherent Excitation of Hydrogen-like Ions Planar Channeled in a Crystal. Transition into the First Excited State
A. Babaev, Yu. L. Pivovarov
Comput. Phys. Commun. 183(2012)705
AEOH_v1_0 PCR
A Mathematica package for calculation of planar channeling-radiation spectra of relativistic electrons channeled in a diamond-structure single crystal (quantum approach)
B. Azadegan
Comput. Phys. Commun. 184(2013)1064
AEQT_v1_0 NSBC (Nuclei Scattering by Bent Crystal)
Parallel Code NSBC: Simulations of Relativistic Nuclei Scattering by a Bent Crystal
A.A. Babaev
Comput. Phys. Commun. 185(2014)368
AEYL_v1_0 Bill2d
Bill2d - A software package for classical two-dimensional Hamiltonian systems
J. Solanpää, P.J.J. Luukko, E. Räsänen
Comput. Phys. Commun. 199(2016)133