Daftar Software Kimia Kuantum dan Fisika Padatan

blogofchem Artikel, Kimia

Program komputer kimia kuantum digunakan dalam kimia komputasi untuk menerapkan metode kimia kuantum. Sebagian besar termasuk metode Hartree-Fock (HF) dan beberapa post-Hartree-Fock. Mereka juga dapat mencakup teori fungsi kerapatan (DFT), mekanika molekuler atau metode kimia kuantum semi-empiris. Program-program tersebut meliputi perangkat lunak open source dan komersial. Kebanyakan berukuran besar, mungkin mengandung beberapa program terpisah, dan telah dikembangkan selama bertahun-tahun.

Tabel berikut mengilustrasikan kemampuan paket perangkat lunak yang paling serbaguna yang memperlihatkan entri dalam dua atau lebih kolom tabel.

Package License† Language Basis Periodic‡ Mol. mech. Semi
emp.		 HF Post-HF DFT GPU
ABINIT Free, GPL Fortran PW 3d Yes No No No Yes Yes
ACES Free, GPL Fortran, C++ GTO No No No Yes Yes Yes Yes
ACE-Molecule Free, GPL C++ Grid, Lagrange function(Sinc) No No Yes No Yes Yes Yes, CUDA
AMPAC Academic Unknown Unknown Unknown No Yes No No No No
ADF Commercial Fortran STO Any Yes Yes4 Yes No Yes Yes
Atomistix ToolKit (ATK) Commercial C++, Python NAO, EHT, PW Any9 Yes Yes No No Yes No
BigDFT Free, GPL Fortran Wavelet Any Yes No Yes No Yes Yes
BrianQC Commercial C++, CUDA GTO No No No Yes No Yes Yes
CADPAC Academic Fortran GTO No No No Yes Yes Yes No
CASINO (QMC) Academic Fortran 95 GTO, PW, Spline, Grid, STO Any No No Yes Yes No No
CASTEP Academic, commercial Fortran 95, 

Fortran 2003

 PW 3d Yes No Yes5 No Yes No
CFOUR Academic Fortran GTO No No No Yes Yes No No
COLUMBUS Academic Fortran GTO No No No Yes Yes No No
CONQUEST Academic Fortran 90 NAO, Spline 3d Yes No Yes5 No Yes No
CP2K Free, GPL Fortran 95 Hybrid GTO, PW Any Yes Yes Yes Yes Yes Yes, CUDA and OpenCL
CPMD Academic Fortran PW 3d Yes No Yes No Yes No
CRYSTAL Academic (UK), commercial (IT) Fortran GTO Any Yes No Yes Yes10 Yes No
DACAPO Free, GPL?1 Fortran PW 3d Yes No No No Yes No
Dalton Free, LGPL Fortran GTO No No No Yes Yes Yes No
deMon2k Academic, commercial Fortran GTO No Yes No No No Yes No
DFTB+ Free, LGPL Fortran, C,
Python		 NAO, STO Any Yes Yes No No No Yes, MAGMA
DFT++ (succeeded by JDFTx) Free, GPL C++ PW, Wavelet 3d Yes No No No Yes No
DIRAC Academic Fortran 77, 

Fortran 90, C

 GTO No No No Yes Yes Yes No
DMol3 Commercial Fortran 90 NAO Any No No No No Yes No
ELK Free, GPL Fortran 95 FP-LAPW 3d No No Yes No Yes No
Empire Academic, commercial Fortran Minimal STO Any No Yes No No No No
EPW6 Free, GPL Fortran PW 2d, 3d No No No No Yes No
ErgoSCF Free, GPL C++ GTO No No No Yes No Yes No
ERKALE Free, GPL C++ GTO No No No Yes No Yes No
Exabyte.io Cloud, Free Tier Python PW 3d Yes Unknown Unknown Unknown Yes Yes
EXCITING Free, GPL Fortran 95 FP-LAPW 3d No No Yes No Yes No
FLEUR Free, MIT Fortran 95 FP-(L)APW+lo 1d, 2d, 3d No No Yes Yes Yes Yes
FHI-aims Academic, commercial Fortran NAO Any Yes No Yes Yes Yes Yes
FPLO13 Commercial Fortran 95, C++, 

Perl

 LO+minimum-basis, NAO Any No No No No Yes No
FreeON Free, GPL Fortran 95 GTO Any Yes No Yes Yes Yes No
Firefly,
PC GAMESS		 Academic Fortran, C,
Assembly		 GTO No Yes3 Yes Yes Yes Yes Yes
GAMESS (UK) Academic (UK), commercial Fortran GTO No No Yes Yes Yes Yes Yes
GAMESS (US) Academic Fortran GTO No Yes2 Yes Yes Yes Yes Yes
Gaussian Commercial Fortran GTO Any Yes Yes Yes Yes Yes Yes
GPAW Free, GPL Python, C Grid, NAO, PW Any Yes No Yes5 No Yes Yes
HiLAPW Unknown Unknown FLAPW 3d No No No No Yes No
HelFEM Free, GPL C++ Finite elements No No No Yes No Yes No
HORTON Free, GPL Python, C++ GTO No No No Yes Yes Yes No
HyperChem Commercial C++ STO, GTO Yes Yes Yes Yes Yes Yes No
Jaguar Commercial Fortran, C GTO No Yes No11 Yes Yes Yes No
JDFTx Free, GPL C++ PW 3d No No Yes No Yes Yes, CUDA
LOWDIN Academic Fortran 95,
03		 GTO No Yes No Yes Yes Yes No
MADNESS Free, GPL C++ Wavelet No No No Yes Yes Yes No
Maple Quantum Chemistry Commercial Maple, C,
Fortran,
Python		 GTO No No No Yes Yes Yes No
MISSTEP Free, GPL C++ PW No No No No No Yes No
MOLCAS Academic, commercial[1]14 Fortran, C, C++,
Python, Perl		 GTO No Yes Yes Yes Yes Yes Yes
OpenMOLCAS Free,14 LGPL Fortran, C, C++,
Python, Perl		 GTO No Yes Yes Yes Yes Yes Yes
MolDS Free, GPL C++ STO, GTO No No Yes No No No No
MOLGW Free, GPL Fortran GTO No No No Yes Yes Yes No
MOLPRO Commercial Fortran GTO No No No Yes Yes Yes Yes
MONSTERGAUSS Free Fortran GTO No No No Yes Yes No No
MOPAC Academic, commercial Fortran Minimal GTO Any No Yes No No No Yes
MPQC Free, LGPL C++ GTO No No No Yes Yes Yes No
MRCC Academic Fortran GTO No Yes No Yes Yes Yes No
NRLMOL Unknown Fortran GTO No No No No No Yes No
NTChem Unknown Unknown GTO No No No Yes Yes Yes No
NWChem Free, ECL v2 Fortran 77, C GTO, PW Yes (PW), No (GTO) Yes No Yes Yes Yes Yes,
CUDA
Octopus Free, GPL Fortran 95, C Grid Any Yes No Yes No Yes Yes,
CUDA and
OpenCL
ONETEP Academic (UK), commercial Fortran PW 3d Yes No Yes5 No Yes Yes, CUDA
OpenAtom Academic Charm++ (C++) PW 3d Yes No No No Yes Yes
OpenMX Free, GPL C NAO 3d Yes No No No Yes No
ORCA Academic, commercial C++ GTO No Yes Yes Yes Yes Yes No
phase0 Free, GPL PW[2] Unknown Yes Yes
PLATO Academic Unknown NAO Any Yes No No No Yes No
PQS Commercial Unknown Unknown Unknown Yes Yes Yes Yes Yes No
Priroda Academic C GTO No No Yes Yes Yes Yes No
PSI Free, GPL C, C++, Python GTO No No No Yes Yes Yes No
PUPIL Free, GPL Fortran, C GTO, PW Any Yes Yes Yes Yes Yes Yes
PWmat Commercial Fortran PW 3d Yes No Yes Yes Yes Yes
PWscf6 Free, GPL Fortran PW 3d No No Yes No Yes No
PyQuante Free, BSD Python GTO No No Yes Yes Yes Yes No
PySCF Free, BSD Python GTO Yes No No Yes Yes Yes No
Qbox Free, GPL C++ PW 3d Yes No Yes No Yes No
Q-Chem Commercial Fortran, C++ GTO No Yes Yes Yes Yes Yes Yes
QMCPACK
(QMC)		 Free, U. Illinois Open Source C++ GTO, PW, Spline, Grid, STO Any No No Yes Yes No Yes, CUDA
Quantemol-N Academic, commercial Fortran GTO No Yes Yes Yes Yes No No
QSite Unknown Unknown GTO No Yes No11 Yes Yes Yes No
Quantum ESPRESSO Free, GPL Fortran PW 3d Yes No Yes No Yes Yes, CUDA
RMG Free, GPL C, C++ Grid Any Yes No No No Yes Yes, CUDA
RSPt Academic Fortran, C FP-LMTO 3d No No No No Yes Yes
SAMSON Free C++, Python Multiple No Yes Yes No No Yes No
Scigress Commercial C++, C, Java,
Fortran		 GTO Yes Yes Yes No No Yes No
Spartan Commercial Fortran, C, C++ GTO No Yes Yes Yes Yes Yes No
Siam Quantum Free, GPL C GTO No Yes No Yes Yes Yes No
SIESTA Free, GPL Fortran NAO 3d12 Yes No No No Yes No
TB-LMTO Academic Fortran LMTO 3d No No No No Yes No
TeraChem 8 Commercial C, CUDA GTO No Yes No Yes Yes Yes Yes
TURBOMOLE Commercial Fortran GTO Yes Yes No Yes Yes Yes No
VASP Academic (AT), commercial Fortran PW 3d Yes No Yes Yes Yes Yes
WIEN2k Commercial Fortran, C FP-(L)APW+lo 3d Yes No Yes No Yes No
xtb Academic Fortran Minimal GTO 3d No Yes No No No No
Yambo Code Free, GPL Fortran PW 3d No No Yes Yes No No

† “Academic”: academic (no cost) license possible upon request; “Commercial”: commercially distributed.

‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.

1 The CAMPOS project(which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no license information.

2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[3]

3 Through Ascalaph

4 Through interface to MOPAC

5 Using exact exchange DFT

6 Distributed with Quantum ESPRESSO

7 Web service integrating MPQC.

8 TeraChem is the first fully GPU-accelerated quantum chemistry software.

9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.

10 Through CRYSCOR program.

11 However, available in the Schrödinger Suite.

12 SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA.

13 FPLO has fully relativistic calculation.

14 In September 2017, large part of MOLCAS was released under LGPL.

 

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