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Found 53 Software Packages (Results 1–53)

SparseMatrix

Software Authors:   Davis, Timothy A; Hu, Yifan
Cited in: 739 Publications (1997–2022)
Related Software: LAPACK; mctoolbox; Matlab; METIS; ILUT; HSL; …
Main Fields: Combinatorics (05-XX); Linear and multilinear algebra; matrix theory (15-XX); Numerical analysis (65-XX)

CHARMM

Software Authors:   B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus
Cited in: 99 Publications (1992–2021)
Related Software: NAMD; Gromacs; APBS; AMBER; VMD; MIBPB; …
Main Fields: Numerical analysis (65-XX); Optics, electromagnetic theory (78-XX); Statistical mechanics, structure of matter (82-XX)

GAMESS

Software Authors:   Fletcher, Graham D.; Schmidt, Michael W.; Bode, Brett M.; Gordon, Mark S.
Cited 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)

MOLPRO

Software Authors:   H.-J. Werner, P. J. Knowles; AJ Stone, R Tarroni, T Thorsteinsson
Cited in: 19 Publications (2001–2022)
Related Software: GAUSSIAN; SciPy; Maple; SelInv; ABINIT; CRYSCOR; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

DVDSON

Software Authors:   Stathopoulos, Andreas; Fischer, Charlotte F.
Cited in: 15 Publications (1994–2019)
Related Software: lobpcg.m; ARPACK; LAPACK; PRIMME; JDQZ; JDQR; …
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Partial differential equations (35-XX); Statistics (62-XX)

PySCF

Software Authors:   Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Sandeep Sharma, Sebastian Wouters, Garnet Kin-Lic Chan
Cited in: 4 Publications (2019–2022)
Related Software: SciPy; Python; Psi4; OpenFermion; qHiPSTER; ProjectQ; …
Main Fields: Numerical analysis (65-XX); Computer science (68-XX); Quantum theory (81-XX)

OpenFermion

Software Authors:   Jarrod R. McClean, Ian D. Kivlichan, Kevin J. Sung, Damian S. Steiger, Yudong Cao, Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby, Pranav Gokhale, Thomas Häner, Tarini Hardikar, Vojtěch Havlíček, Cupjin Huang, Josh Izaac, Zhang Jiang, Xinle Liu, Matthew Neeley, Thomas O'Brien, Isil Ozfidan, Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya, Kanav Setia, Sukin Sim, Mark Steudtner, Qiming Sun, Wei Sun, Fang Zhang, Ryan Babbush
Cited in: 2 Publications (2020–2021)
Related Software: Python; qHiPSTER; ProjectQ; QISKit; SciPy; PySCF; …
Main Fields: Calculus of variations and optimal control; optimization (49-XX); Quantum theory (81-XX); Statistical mechanics, structure of matter (82-XX)

SchNet

Software Authors:   Schütt, K.; Kindermans, P-J; Felix, H. E S.; Chmiela, S.; Tkatchenko, A.; Müller, K-R
Cited in: 8 Publications (2019–2022)
Related Software: Adam; SchNetPack; DiffSharp; JAX; GitHub; TensorFlow; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Computer science (68-XX)

CP2K

Software Authors:   https://sourceforge.net/p/cp2k/_members/; Hutter J., Iannuzzi M., Schiffmann F., VandeVondele J.
Cited 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)

MOPAC

Software Authors:   James Stewart
Cited in: 8 Publications (1999–2016)
Related Software: DRAGON; Euk-PLoc; HIVcleave; iLoc-Virus; AutoDock Vina; AutoDock; …
Main Fields: Statistics (62-XX); Numerical analysis (65-XX); Computer science (68-XX)

Psi4

Software Authors:   J. M. Turney et al.
Cited in: 2 Publications (2014–2015)
Related Software: PySCF; Python; SciPy; qHiPSTER; ProjectQ; OpenFermion; …
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

WavePacket

Software Authors:   Burkhard Schmidt, Ulf Lorenz, Carsten Hartmann
Cited in: 4 Publications (2009–2020)
Related Software: QuTiP; Matlab; MCTDH; QEngine; Nevergrad; NLopt; …
Main Fields: Partial differential equations (35-XX); Dynamical systems and ergodic theory (37-XX); Numerical analysis (65-XX)

SpAMM

Software Authors:   Bock, Nicolas; Challacombe, Matt
Cited in: 7 Publications (2013–2021)
Related Software: CHARM++; SUMMA; ONETEP; SparseMatrix; TASCEL; FreeON; …
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Numerical analysis (65-XX); Computer science (68-XX)

SCELib

Software Authors:   N. Sanna, F.A. Gianturco
Cited in: 4 Publications (2000–2009)
Related Software: GAUSSIAN; VOLSCAT; SCELib3.0; pthreads
Main Fields: Numerical analysis (65-XX); Computer science (68-XX); Quantum theory (81-XX)

SchNetPack

Software Authors:   K.T. Schütt, P. Kessel, M. Gastegger, K. Nicoli, A. Tkatchenko, K.-R. Müller
Cited in: 1 Publication (2022)
Related Software: Python; SchNet; PyTorch; ASE; TensorFlow; SciPy; …
Main Fields: Probability theory and stochastic processes (60-XX); Biology and other natural sciences (92-XX)

TeNPy

Software Authors:   Johannes Hauschild, Frank Pollmann
Cited in: 3 Publications (2021–2022)
Related Software: TensorNetwork; ITensor; NumPy; Makie.jl; AutoHOOT; ChainRulesCore; …
Main Fields: Category theory; homological algebra (18-XX); Computer science (68-XX); Quantum theory (81-XX)

CheMPS2

Software Authors:   Wouters, Sebastian; Poelmans, Ward; Ayers, Paul W.; van Neck, Dimitri
Cited in: 4 Publications (2014–2021)
Related Software: ITensor; ALPS MPS; ALPS; MCTDH; ALEA; LOBPCG; …
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Partial differential equations (35-XX); Sequences, series, summability (40-XX)

DeepChem

Software Authors:   Bharath Ramsundar; Peter Eastman; Patrick Walters; Vijay Pande; Karl Leswing; Zhenqin Wu
Cited in: 1 Publication (2021)
Related Software: Python; PyTorch; NumPy; TensorFlow; MoleculeNet; Chainer; …
Main Fields: Statistical mechanics, structure of matter (82-XX)

DiracQ

Software Authors:   John G. Wright, B. Sriram Shastry
Cited in: 1 Publication (2022)
Related Software: NumPy; SciPy; Cython; QuantumOptics.jl; QuTiP; ITensor; …
Main Fields: Probability theory and stochastic processes (60-XX); Mechanics of particles and systems (70-XX); Statistical mechanics, structure of matter (82-XX)

Ergo

Software Authors:   Elias Rudberg; Emanuel H. Rubensson; Paweł Sałek; Anastasia Kruchinina
Cited 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)

VCMM

Software Authors:   Bai, S. Y.; Lu, B. Z.
Cited in: 3 Publications (2015–2019)
Related Software: TMSmesh; tabipb; TABI; PAFMPB; AFMPB; APBS; …
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Computer science (68-XX)

AIMAll

Software Authors:   T.A. Keith
Cited in: 2 Publications (2010–2017)
Related Software: SMILES; XD2015; DAMQT; ADF; TURBOMOLE; GAUSSIAN
Main Fields: Calculus of variations and optimal control; optimization (49-XX); Statistics (62-XX); Optics, electromagnetic theory (78-XX)

Dalton

Software Authors:   Aidas, K.; Angeli, C.; Bak, K. L.; Bakken, V.; Bast, R.; Boman, L.; Christiansen, O.; et al.
Cited in: 1 Publication (2020)
Related Software: SPHINX; EinSum; CuPy; Jmol; Psi4NumPy; NumPy; …
Main Fields: Statistical mechanics, structure of matter (82-XX)

DMOL3

Software Authors:   Acclerys, Inc.
Cited 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)

FreeON

Software Authors:   N. Bock, M. Challacombe, C. K. Gan, G. Henkelman, K. Nemeth, A. M. N. Niklasson, A. Odell, E. Schwegler, C. J. Tymczak, V. Weber
Cited in: 2 Publications (2013–2016)
Related Software: TASCEL; SpAMM; CHARM++; SUMMA; Quantum Espresso; ChaNGa; …
Main Fields: Linear and multilinear algebra; matrix theory (15-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

MateriApps LIVE

Software Authors:   Yuichi Motoyama; Kazuyoshi Yoshimi; Takeo Kato; Synge Todo
Cited in: 0 Publications
Related Software: mVMC; CONQUEST; DCore; DSQSS; GAMESS; hphi; …
Main Fields:

MPQC

Software Authors:   Curtis L. Janssen, Ida B. Nielsen, Matt L. Leininger, Edward F. Valeev, Joseph P. Kenny, Edward T. Seidl, Sandia National Laboratories
Cited in: 2 Publications (2014–2018)
Related Software: AdResS; ONETEP; htucker; LAWA; NFFT; FLENS; …
Main Fields: Partial differential equations (35-XX); Probability theory and stochastic processes (60-XX); Numerical analysis (65-XX)

Newton-X

Software Authors:   M. Barbatti, G. Granucci, M. Ruckenbauer, F. Plasser, R. Crespo-Otero, J. Pittner, M. Persico, H. Lischka
Cited in: 1 Publication (2015)
Related Software: VENUS96; Unitful.jl; MLJ; Flux; SchNetPack; SchNet; …
Main Fields: Numerical analysis (65-XX); Biology and other natural sciences (92-XX)

ORCA

Software Authors:   Neese, F.
Cited in: 0 Publications
Related Software: Quantum Espresso; Python; EasySpin; GIPAW; PyCCE; Qbox; …
Main Fields:

SphericalHarmonics.jl

Software Authors:   Taweetham Limpanuparb, Josh Milthorpe
Cited in: 1 Publication (2022)
Related Software: Cuba; WignerSymbols.jl; Legendre.jl; Hecke; Nemo; Mathematica; …
Main Fields: Approximations and expansions (41-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

AutoGAMESS

Software Authors:   Brian C. Ferrari
Cited in: 0 Publications
Related Software: ASE; WebMO; MOLDEN; CCLIB; NumPy; Atomate; …
Main Fields:

CFOUR

Software Authors:   J.F. Stanton, J. Gauss, M.E. Harding, P.G. Szalay, et.al.
Cited in: 1 Publication (2011)
Related Software: Stony Brook
Main Fields: Associative rings and algebras (16-XX); Functions of a complex variable (30-XX); Partial differential equations (35-XX)

Chemcraft

Software Authors:   Grigoriy A. Andrienko; et al.
Cited in: 1 Publication (2021)
Related Software: SPECTRUM_; GAUSSIAN
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX)

ChemoPy

Software Authors:   D.-S. Cao, Q.-S. Xu, Q.-N. Hu, Y.-Z. Liang
Cited in: 1 Publication (2018)
Related Software:
Main Fields: Statistics (62-XX)

ChemShell

Software Authors:   S. Metz, J. Kästner, A. Sokol, T. Keal, P. Sherwood
Cited in: 1 Publication (2017)
Related Software: DL-FIND
Main Fields: Numerical analysis (65-XX); Mechanics of particles and systems (70-XX); Quantum theory (81-XX)

CLBlast

Software Authors:   Cedric Nugteren
Cited in: 0 Publications
Related Software: CLTune; CUBLAS; CUDA; OpenCL; MAGMA
Main Fields:

Davidson

Software Authors:   Dziubak, Tomasz; Matulewski, Jacek
Cited in: 1 Publication (2007)
Related Software: DVDSON
Main Fields: Numerical analysis (65-XX)

DeePKS-kit

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

EVAN

Software Authors:   Scott, T.C.; Zhang, Wenxing
Cited in: 1 Publication (2015)
Related Software: Matlab; MPACK; MOLPRO; Scilab; Maple
Main Fields: Quantum theory (81-XX)

Fanpy

Software Authors:   Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Farnaz Heidar-Zadeh, Toon Verstraelen, Ramón Alain Miranda-Quintana, Paul W. Ayers
Cited in: 0 Publications
Related Software: Psi4; PySCF; SciPy; MOLPRO; scikit-optimize; pycma; …
Main Fields:

FEMVib

Software Authors:   D. Xu
Cited in: 1 Publication (2009)
Related Software: MCTDH; TableCurve 3D; JDQZ; JDQR; SLEPc
Main Fields: Numerical analysis (65-XX); Quantum theory (81-XX)

Fermi.jl

Software Authors:   G. J. R. Aroeira, M. M. Davis, J. M. Turney, H. F. Schaefer
Cited in: 0 Publications
Related Software: VENUS96; Unitful.jl; MLJ; Flux; SchNetPack; SchNet; …
Main Fields:

H2SOLV

Software Authors:   Pachucki, K.; Zientkiewicz, M.; Yerokhin, V.A.
Cited in: 1 Publication (2016)
Related Software: MPFR; gmp
Main Fields: Partial differential equations (35-XX); Numerical analysis (65-XX); Quantum theory (81-XX)

OpenQEMIST

Software Authors:   Takeshi Yamazaki, Shunji Matsuura, Ali Narimani, Anushervon Saidmuradov, Arman Zaribafiyan
Cited in: 0 Publications
Related Software: adcc; VeloxChem; molsturm; OpenFermion; PyFLOSIC; SciPy; …
Main Fields:

PDEase2D

Software Authors:   –
Cited in: 1 Publication (1999)
Related Software: MACSYMA
Main Fields: Numerical analysis (65-XX); Mechanics of deformable solids (74-XX); Fluid mechanics (76-XX)

Psi4NumPy

Software Authors:   Smith, D. G.; Burns, L. A.; Sirianni, D. A.; Nascimento, D. R.; Kumar, A.; James, A. M.; Schriber, J. B.; Zhang, T.; Zhang, B.; Abbott, A. S., et al
Cited in: 0 Publications
Related Software: SPHINX; EinSum; CuPy; Jmol; NumPy; opt_einsum; …
Main Fields:

PyBEST

Software Authors:   Katharina Boguslawski, Aleksandra Leszczyk, Artur Nowak, Filip Brzęk, Piotr Szymon Żuchowski, Dariusz Kędziera, Paweł Tecmer
Cited in: 0 Publications
Related Software: SPHINX; EinSum; CuPy; Jmol; Psi4NumPy; NumPy; …
Main Fields:

PyFLOSIC

Software Authors:   Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus, Jens Kortus, Kai Trepte, Susi Lehtola
Cited in: 0 Publications
Related Software: adcc; VeloxChem; molsturm; OpenFermion; OpenQEMIST; SciPy; …
Main Fields:

serenity

Software Authors:   Barton, D., Bensberg, M., Böckers, M., Dresselhaus, T., Eschenbach, P., Hellmann, L., Klahr, K., Massolle, A., Niemeyer, N., Schnieders, D., Tölle, J., Unsleber, J. P., Neugebauer, J.
Cited in: 0 Publications
Related Software: GAUSSIAN; MOLPRO; Psi4; libecpint
Main Fields:

SLIMP

Software Authors:   Zhang, Bin; Zhao, Zengxiu
Cited in: 1 Publication (2015)
Related Software: DMTDHF; Associated Legendre Functions; OCTOPUS; GAMESS; LAPACK; ALTDSE
Main Fields: Quantum theory (81-XX); Statistical mechanics, structure of matter (82-XX)

VeloxChem

Software Authors:   Zilvinas Rinkevicius, Xin Li, Olav Vahtras, Karan Ahmadzadeh, Manuel Brand, Magnus Ringholm, Nanna Holmgaard List, Maximilian Scheurer, Mikael Scott, Andreas Dreuw, Patrick Norman.
Cited in: 0 Publications
Related Software: adcc; molsturm; OpenFermion; PyFLOSIC; OpenQEMIST; SciPy; …
Main Fields:

MRCC

Software Authors:   M. Kállay, Z. Rolik, J. Csontos, P. Nagy, G. Samu, D. Mester, J. Csóka, B. Szabó, I. Ladjánszki, L. Szegedy, B. Ladóczki, K. Petrov, M. Farkas, P. D. Mezei, B. Hégely
Cited in: 0 Publications
Related Software:
Main Fields:

ORBKIT

Software Authors:   Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, Axel Schild
Cited in: 0 Publications
Related Software:
Main Fields: