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Found 69 Software Packages (Results 1–69)

FFTW

Software Authors:   MIT; Matteo Frigo; Steven G. Johnson
Referenced in: 508 Publications (2000–2022)
Related Software: Matlab; ATLAS; LAPACK; CUDA; SPIRAL; Python; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Computer science (68-XX)

ABINIT

Software Authors:   Xavier Gonze; et al.
Referenced in: 47 Publications (2004–2022)
Related Software: Quantum Espresso; CASTEP; CheFSI; NWChem; lobpcg.m; WIEN2k; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Mechanics of deformable solids (74-XX)

WIEN2k

Software Authors:   P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz
Referenced in: 36 Publications (2002–2022)
Related Software: Quantum Espresso; ABINIT; LAPACK; lobpcg.m; FLEUR; ScaLAPACK; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Mechanics of deformable solids (74-XX)

GAMESS

Software Authors:   Fletcher, Graham D.; Schmidt, Michael W.; Bode, Brett M.; Gordon, Mark S.
Referenced in: 36 Publications (1998–2022)
Related Software: GAUSSIAN; NWChem; Quantum Espresso; Open Babel; Gromacs; MacMolPlt; …
Main Fields: Numerical analysis (65-XX); Computer science (68-XX); Quantum theory (81-XX)

OCTOPUS

Software Authors:   Alberto Castro, Heiko Appel, Micael Oliveira, Carlo A. Rozzi, Florian Lorenzen, Xavier Andrade, Miguel A. L. Marques, E. K. U. Gross, Angel Rubio
Referenced in: 21 Publications (2004–2022)
Related Software: ABINIT; SIESTA; Libxc; KSSOLV; CASTEP; APE; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Optics, electromagnetic theory (78-XX)

VASP

Software Authors:   Jürgen Hafner; Georg Kresse; Doris Vogtenhuber; Martijn Marsman
Referenced in: 8 Publications (2004–2018)
Related Software: Quantum Espresso; Spglib; Python; GAUSSIAN; WIEN2k; Open Babel; …
Main Fields: Numerical analysis (65-XX); Computer science (68-XX); Mechanics of deformable solids (74-XX)

CheFSI

Software Authors:   Zhou, Yunkai; Chelikowsky, James R.; Saad, Yousef
Referenced in: 16 Publications (2014–2022)
Related Software: ABINIT; Quantum Espresso; ClusterES; lobpcg.m; CASTEP; PARSEC; …
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX); Optics, electromagnetic theory (78-XX)

ONETEP

Software Authors:   Dr Peter Haynes; Dr Nicholas Hine; Dr Arash Mostofi; Prof Mike Payne; Dr Chris-Kriton Skylaris
Referenced in: 15 Publications (2007–2019)
Related Software: SIESTA; ABINIT; CONQUEST; DGDFT; lobpcg.m; Quantum Espresso; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

CP2K

Software Authors:   https://sourceforge.net/p/cp2k/_members/; Hutter J., Iannuzzi M., Schiffmann F., VandeVondele J.
Referenced in: 4 Publications (2016–2020)
Related Software: Quantum Espresso; AdResS; TensorFlow; GAUSSIAN; ASE; Python; …
Main Fields: Probability theory and stochastic processes (60-XX); Numerical analysis (65-XX); Mechanics of deformable solids (74-XX)

transiesta

Software Authors:   Brandbyge, Mads; Mozos, J.L.; Ordejon, P.; Taylor, Jeremy Philip; Stokbro, Kurt
Referenced in: 7 Publications (2008–2021)
Related Software: Kwant; NanoTCAD ViDES; SMEAGOL; nextnano; DDPy; NEMO5; …
Main Fields: Combinatorics (05-XX); Partial differential equations (35-XX); Numerical analysis (65-XX)

DGDFT

Software Authors:   Wei Hu, Lin Lin, Chao Yang
Referenced in: 7 Publications (2016–2021)
Related Software: Quantum Espresso; ABINIT; ONETEP; lobpcg.m; CheFSI; NWChem; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

pyFFTW

Software Authors:   Gomersall, H.
Referenced in: 2 Publications (2016–2019)
Related Software: Python; FFTW; NumPy; SciPy; Scikit; Numexpr; …
Main Fields: Mechanics of deformable solids (74-XX); Fluid mechanics (76-XX)

BigDFT

Software Authors:   Genovese, Luigi; Videau, Brice; Ospici, Matthieu; Deutsch, Thierry; Goedecker, Stefan; Méhaut, Jean-François
Referenced in: 5 Publications (2011–2021)
Related Software: ABINIT; PETSc; Libxc; OCTOPUS; APE; SLEPc; …
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX); Quantum theory (81-XX)

PROFESS

Software Authors:   Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.
Referenced in: 6 Publications (2010–2018)
Related Software: Quantum Espresso; CASTEP; ABINIT
Main Fields: Partial differential equations (35-XX); Calculus of variations and optimal control; optimization (49-XX); Numerical analysis (65-XX)

SPARC

Software Authors:   Ghosh, Swarnava; Suryanarayana, Phanish
Referenced in: 6 Publications (2017–2022)
Related Software: PETSc; CheFSI; ABINIT; LAPACK; MPI; CRYSTAL; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Optics, electromagnetic theory (78-XX)

ADF

Software Authors:   Software for Chemistry & Materials (SCM)
Referenced in: 5 Publications (2006–2017)
Related Software: MOPAC; PWscf; libssh; RandSpg; Open Babel; VASP; …
Main Fields: Ordinary differential equations (34-XX); Computer science (68-XX); Quantum theory (81-XX)

CONQUEST

Software Authors:   Bowler, D.; Choudhury, R.; Gillan, M.; Miyazaki, T
Referenced in: 4 Publications (2007–2013)
Related Software: SIESTA; ONETEP; CASTEP; OCTOPUS; ABINIT; DCore; …
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX); Quantum theory (81-XX)

GAMESS-UK

Software Authors:   Computing for Science Ltd.; M.F. Guest, I. J. Bush, H.J.J. van Dam, P. Sherwood, J.M.H. Thomas, J.H. van Lenthe, R.W.A Havenith, J. Kendrick
Referenced in: 4 Publications (2006–2016)
Related Software: GAMESS; NWChem; Wolf2Pack; GROW; DesParO; CMA-ES; …
Main Fields: Numerical analysis (65-XX); Quantum theory (81-XX); Statistical mechanics, structure of matter (82-XX)

AAFFT

Software Authors:   M. Iwen
Referenced in: 4 Publications (2012–2018)
Related Software: SFFT; FFTW; Quaternion; cross2D
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Harmonic analysis on Euclidean spaces (42-XX); Numerical analysis (65-XX)

APE

Software Authors:   Oliveira M.J., Nogueira F.
Referenced in: 3 Publications (2012–2013)
Related Software: Libxc; OCTOPUS; BigDFT; ABINIT; KSSOLV; BLOPEX; …
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX); Statistical mechanics, structure of matter (82-XX)

DFT-FE

Software Authors:   Motamarri, P.; Das, P.; Rudraraju, S.; Ghosh, K.; Davydov, D.; Gavini, V.
Referenced in: 4 Publications (2020–2021)
Related Software: CheFSI; Libxc; ABINIT; LAPACK; CASTEP; Quantum Espresso; …
Main Fields: Numerical analysis (65-XX); Computer science (68-XX); Mechanics of deformable solids (74-XX)

TBTK

Software Authors:   Kristofer Björnson
Referenced in: 2 Publications (2020–2021)
Related Software: Kwant; ASE; SMEAGOL; pybinding; GOLLUM; GPAW; …
Main Fields: Partial differential equations (35-XX); Quantum theory (81-XX); Statistical mechanics, structure of matter (82-XX)

Atomistix ToolKit

Software Authors:   QuantumWise
Referenced in: 2 Publications (2016–2017)
Related Software: LAPACK; TREMOLO-X; Python; ATK-Classical; Pselinv; GitHub; …
Main Fields: Numerical analysis (65-XX); Quantum theory (81-XX)

Elk

Software Authors:   J.K. Dewhurst, S. Sharma, L. Nordström, F. Cricchio, F. Bultmark, E.K.U. Gross
Referenced in: 2 Publications (2012–2013)
Related Software: WIEN2k; exciting; FLEUR; ScaLAPACK; LAPACK; Libxc; …
Main Fields: Numerical analysis (65-XX); Quantum theory (81-XX)

Ergo

Software Authors:   Elias Rudberg; Emanuel H. Rubensson; Paweł Sałek; Anastasia Kruchinina
Referenced in: 2 Publications (2021)
Related Software: Gabedit; SpAMM
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

OQMD

Software Authors:   Kirklin, S; Saal, J. E; Meredig, B.; Thompson, A.; Doak, J.W.; Aykol, M; Rühl, S; Wolverton, C.
Referenced in: 2 Publications (2017–2022)
Related Software: ASE; HDNNP; GAUSSIAN; Adam; NumPy; SchNetPack; …
Main Fields: Statistics (62-XX); Numerical analysis (65-XX); Mechanics of deformable solids (74-XX)

RESCU

Software Authors:   Michaud-Rioux, Vincent; Zhang, Lei; Guo, Hong
Referenced in: 3 Publications (2016–2021)
Related Software: CheFSI; ClusterES; fhi98PP; ABINIT; GAUSSIAN; BigDFT; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

S/PHI/nX

Software Authors:   S. Boeck, C. Freysoldt, A. Dick, L. Ismer, J. Neugebauer
Referenced in: 2 Publications (2010–2019)
Related Software: PAW; Pwpaw; AtomPAW; lobpcg.m; JASMIN; Quantum Espresso; …
Main Fields: Special functions (33-XX); Computer science (68-XX); Quantum theory (81-XX)

DFTI

Software Authors:   Tang, Ping Tak Peter
Referenced in: 2 Publications (2005–2021)
Related Software: FLTSS; ConceFT; FaVeST; libsharp; Algorithm 888; NFFT3; …
Main Fields: Special functions (33-XX); Numerical analysis (65-XX)

DFTK

Software Authors:   M. F. Herbst, A. Levitt, E. Cancès
Referenced in: 1 Publication (2022)
Related Software: VENUS96; Unitful.jl; MLJ; Flux; SchNetPack; SchNet; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

DMOL3

Software Authors:   Acclerys, Inc.
Referenced in: 2 Publications (2010–2022)
Related Software: Ripser; Persistence Landscape; VMD; TDA; javaPlex; Perseus; …
Main Fields: Calculus of variations and optimal control; optimization (49-XX); Statistics (62-XX); Quantum theory (81-XX)

FHI-aims

Software Authors:   FHI; Blum, V.; Gehrke, R.; Hanke, F.; Havu, P.; Havu, V.; Ren, X.; Reuter, K.; Scheffler, M.
Referenced in: 1 Publication (2009)
Related Software: WIEN2k; Libxc; Quantum Espresso; Psi4; OCTOPUS; GPAW; …
Main Fields: Quantum theory (81-XX)

Gamess-Firefly

Software Authors:   Alex A. Granovsky
Referenced in: 2 Publications (2011–2012)
Related Software: GAUSSIAN
Main Fields: Fluid mechanics (76-XX); Optics, electromagnetic theory (78-XX); Classical thermodynamics, heat transfer (80-XX)

Plato

Software Authors:   Kenny, S.D.; Horsfield, A.P.
Referenced in: 2 Publications (2009–2011)
Related Software: fhi98PP; ABINIT
Main Fields: Quantum theory (81-XX); Statistical mechanics, structure of matter (82-XX)

REPETITA

Software Authors:   Marsella, L., Sirocco, F., Trovato, A., Seno, F., Tosatto, S.C.
Referenced in: 1 Publication (2015)
Related Software:
Main Fields: Biology and other natural sciences (92-XX)

ab-initio

Software Authors:   Gulian, Mamikon; Melkonyan, Gurgen; Kasthurirengan, Sakthisundar
Referenced in: 1 Publication (2018)
Related Software: ABINIT
Main Fields: Statistical mechanics, structure of matter (82-XX)

ALAMODE

Software Authors:   Terumasa Tadano
Referenced in: 0 Publications
Related Software: CONQUEST; DCore; DSQSS; GAMESS; hphi; LAMMPS; …
Main Fields:

ATLAS

Software Authors:   Mi, Wenhui; Shao, Xuecheng; Su, Chuanxun; Zhou, Yuanyuan; Zhang, Shoutao; Li, Quan; Wang, Hui; Zhang, Lijun; Miao, Maosheng; Wang, Yanchao; Ma, Yanming
Referenced in: 1 Publication (2016)
Related Software: BRENT; ATLAS
Main Fields: Numerical analysis (65-XX); Statistical mechanics, structure of matter (82-XX)

DeePKS-kit

Software Authors:   Yixiao Chen, Linfeng Zhang, Han Wang, Weinan E
Referenced in: 0 Publications
Related Software: GELUs; DP-GEN; Adam; PySCF; PyTorch
Main Fields:

DFTBaby

Software Authors:   Alexander Humeniuk, Roland Mitric
Referenced in: 0 Publications
Related Software:
Main Fields:

DFTSim

Software Authors:   H. Boudali, A.P. Nijmeijer, M.I.A. Stoelinga
Referenced in: 1 Publication (2015)
Related Software: PREP/KITT; MOCUS; DBNet; RAM Commander FTA; FaultTree+; ITEM ToolKit; …
Main Fields: Operations research, mathematical programming (90-XX)

DFTTools

Software Authors:   Aichhorn M., Pourovskii L., Seth P., Vildosola V., Zingl M., Peil O.E., et al.
Referenced in: 0 Publications
Related Software: CONQUEST; DCore; DSQSS; GAMESS; hphi; LAMMPS; …
Main Fields:

2dhf

Software Authors:   Kobus, Jacek
Referenced in: 1 Publication (2013)
Related Software:
Main Fields: Numerical analysis (65-XX); Quantum theory (81-XX)

DHT

Software Authors:   Natalie Baddour; Ugo Chouinard
Referenced in: 0 Publications
Related Software: besselzero; Matlab
Main Fields:

EPW

Software Authors:   Jesse Noffsinger, Brad D. Malone, Cheol-Hwan Park, Steven .G. Louie, Marvin L. Cohen, Feliciano Giustino
Referenced in: 1 Publication (2010)
Related Software: Quantum Espresso; fhi98PP; Wannier90
Main Fields: Statistical mechanics, structure of matter (82-XX)

FHI-gap

Software Authors:   Jiang, Hong; Gómez-Abal, Ricardo I.; Li, Xin-Zheng; Meisenbichler, Christian; Ambrosch-Draxl, Claudia; Scheffler, Matthias
Referenced in: 1 Publication (2013)
Related Software: WIEN2k
Main Fields: Numerical analysis (65-XX); Statistical mechanics, structure of matter (82-XX)

GPAW

Software Authors:   Häkkinen
Referenced in: 1 Publication (2016)
Related Software: PRMLT
Main Fields: Statistics (62-XX); Quantum theory (81-XX)

IFermi

Software Authors:   Alex M. Ganose; Amy Searle; Anubhav Jain; Sinéad M. Griffin
Referenced in: 0 Publications
Related Software: CASTEP; QuantumATK; scikit-image; MayaVi; pymatgen; BoltzTraP2; …
Main Fields:

JARVIS

Software Authors:   Choudhary, K., et al.
Referenced in: 0 Publications
Related Software: Prefect; MPContrib; Atomate; ASE; EMMET; NOMAD; …
Main Fields:

JTransforms

Software Authors:   Piotr Wendykier
Referenced in: 1 Publication (2010)
Related Software: JPlasma; CSparseJ; Incanter; JCuda; Endrov; JQuantLib; …
Main Fields: Numerical analysis (65-XX); Computer science (68-XX)

JuNoLo

Software Authors:   Predrag Lazić
Referenced in: 1 Publication (2010)
Related Software:
Main Fields: Statistical mechanics, structure of matter (82-XX)

kallisto

Software Authors:   Eike Caldeweyher
Referenced in: 0 Publications
Related Software: Rdkit; YAeHMOP; SciPy; NumPy; Python
Main Fields:

libdftd3

Software Authors:   J. L. C. Sainz
Referenced in: 0 Publications
Related Software: adcc; VeloxChem; molsturm; OpenFermion; PyFLOSIC; OpenQEMIST; …
Main Fields:

libvdwxc

Software Authors:   Larsen A.H., Kuisma M., Lfgren J., Pouillon Y., Erhart P., Hyldgaard P.
Referenced in: 0 Publications
Related Software: Libxc; WIEN2k; Quantum Espresso; Psi4; OCTOPUS; GPAW; …
Main Fields:

matador

Software Authors:   Matthew L. Evans; Andrew J. Morris
Referenced in: 0 Publications
Related Software: sumo; ilustrado; CASTEP; python-ternary; Spglib; OptaDOS; …
Main Fields:

MAZE

Software Authors:   Dexter D. Antonio, Jiawei Guo, Sam J. Holton, Ambarish R. Kulkarni
Referenced in: 0 Publications
Related Software: GPAW; LAMMPS; ASE; NumPy; Python; Scikit
Main Fields:

minFFT

Software Authors:   Alexander Mukhin
Referenced in: 1 Publication (2021)
Related Software: sFFT; ShiftConvolve; FFTW; R
Main Fields: Probability theory and stochastic processes (60-XX); Statistics (62-XX)

NFFT.jl

Software Authors:   Tobias Knopp
Referenced in: 1 Publication (2018)
Related Software: FastTransforms.jl; Julia; NFFT; Chebfun; DLMF; FFTW
Main Fields: Approximations and expansions (41-XX); Numerical analysis (65-XX)

PWscf

Software Authors:   None
Referenced in: 1 Publication (2017)
Related Software: MOPAC; libssh; RandSpg; Open Babel; VASP; ADF; …
Main Fields: Computer science (68-XX); Statistical mechanics, structure of matter (82-XX)

PyCDFT

Software Authors:   He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli
Referenced in: 0 Publications
Related Software: CP2K; Quantum Espresso; pyFFTW; SciPy; ASE; Atomate; …
Main Fields:

PyProcar

Software Authors:   Uthpala Herath; Pedram Tavadze; Xu He; Eric Bousquet; Sobhit Singh; Francisco Muñoz; Aldo H. Romero
Referenced in: 0 Publications
Related Software: CASTEP; QuantumATK; scikit-image; MayaVi; pymatgen; BoltzTraP2; …
Main Fields:

SpiralFFT

Software Authors:   Turnes, Christopher K.; Romberg, Justin
Referenced in: 1 Publication (2012)
Related Software: NFFT3; FFTW
Main Fields: Numerical analysis (65-XX)

surfaxe

Software Authors:   Katarina Brlec; Daniel W. Davies; David O. Scanlon
Referenced in: 0 Publications
Related Software: MacroDensity; BAPT; ASE; pymatgen; AiiDA; FireWorks; …
Main Fields:

Tonto

Software Authors:   Dylan Jayatilaka; et al.
Referenced in: 1 Publication (2012)
Related Software: CONVIV
Main Fields: Biology and other natural sciences (92-XX)

TUBA

Software Authors:   Department for Transport
Referenced in: 1 Publication (2016)
Related Software: SATURN; TEMPro
Main Fields: Operations research, mathematical programming (90-XX)

VASPsol

Software Authors:   K. Mathew, R. G. Hennig
Referenced in: 0 Publications
Related Software: VASP; pymatgen; Python; MPInterfaces
Main Fields:

woptic

Software Authors:   Assmann, E.; Wissgott, P.; Kuneš, J.; Toschi, A.; Blaha, P.; Held, K.
Referenced in: 1 Publication (2016)
Related Software: Wien2wannier; WIEN2k; Wannier90
Main Fields: Numerical analysis (65-XX); Statistical mechanics, structure of matter (82-XX)

Yambo

Software Authors:   Andrea Marini
Referenced in: 1 Publication (2022)
Related Software: mftoolbox; ELPA; BerkeleyGW; Algorithm 800; SLICOT
Main Fields: Numerical analysis (65-XX)

MEAMfit

Software Authors:   Andrew Ian Duff, M. W. Finnis, Philippe Maugis, Barend. J. Thijsse, Marcel H. F. Sluiter
Referenced in: 0 Publications
Related Software:
Main Fields: