क्वांटम रसायन विज्ञान और ठोस अवस्था भौतिकी सॉफ्टवेयर की सूची

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क्वांटम रसायन विज्ञान कंप्यूटर प्रोग्राम का उपयोग कम्प्यूटेशनल रसायन विज्ञान में क्वांटम रसायन विज्ञान के तरीकों को लागू करने के लिए किया जाता है। अधिकांश में हार्ट्री-फॉक (एचएफ) और कुछ पोस्ट-हार्ट्री-फॉक विधियां शामिल हैं। वे घनत्व कार्यात्मक सिद्धांत (डीएफटी), आणविक यांत्रिकी या अर्ध-अनुभवजन्य क्वांटम रसायन विज्ञान विधियों को भी शामिल कर सकते हैं। कार्यक्रमों में खुला स्रोत सॉफ्टवेयर और व्यावसायिक सॉफ़्टवेयर दोनों शामिल हैं। उनमें से अधिकांश बड़े हैं, जिनमें अक्सर कई अलग-अलग कार्यक्रम होते हैं, और कई वर्षों में विकसित किए गए हैं।

सिंहावलोकन

निम्नलिखित तालिकाएँ उल्लेखनीय पैकेजों की कुछ मुख्य क्षमताओं को दर्शाती हैं:

संख्यात्मक विवरण

Package License† Language MPI OpenMP GPU I/O libraries Parallel I/O
ABINIT Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5, NetCDF Yes, Fortran and HDF5
ACES Free, GPL Fortran, C++ Un­known Un­known Yes Un­known Un­known
ADF, Amsterdam Modeling Suite Commercial Fortran Un­known Un­known Yes, CUDA Yes, HDF5, custom Un­known
AMPAC Academic Un­known Un­known Un­known No Un­known Un­known
Atomistix ToolKit (ATK) Commercial C++, Python Yes Yes No Yes, HDF5, NetCDF Yes, HDF5
BerkeleyGW[1] Free, BSD Fortran 2003 Yes Yes Yes Yes, HDF5 Yes, HDF5
BigDFT Free, GPL Fortran Yes Yes Yes Yes, HDF5, NetCDF Yes, HDF5, NetCDF
BrianQC[2] Commercial C++, CUDA Un­known Un­known Yes Un­known Un­known
CADPAC Academic Fortran Un­known Un­known No Un­known Un­known
CASINO (QMC) Academic Fortran 2003 Yes Yes Yes, OpenACC No No
CASTEP Academic, commercial Fortran 95, Fortran 2003 Yes Yes No Un­known Un­known
COLUMBUS Free, LGPL Fortran Yes No No No No
CONQUEST Free, MIT Fortran 90 Un­known Un­known No Un­known Un­known
CP2K Free, GPL Fortran 95 Yes Yes Yes, CUDA and OpenCL Un­known Un­known
CPMD Academic Fortran Yes Yes No Un­known Un­known
CRYSTAL Academic (UK), Commercial (IT) Fortran Un­known Un­known No Un­known Un­known
Dalton Free, LGPL Fortran Yes Yes, LSDalton No Un­known Un­known
DFTK[3][4] Free, MIT Julia Yes Yes No Yes, HDF5 No
DIRAC Free, LGPL Fortran 77, Fortran 90, C Yes No No Un­known Un­known
DMol3 Commercial Fortran 90 Yes Un­known No Un­known Un­known
FLEUR[5] Free, MIT Fortran 95 Yes Yes Yes, OpenACC, CuBLAS Yes, HDF5, custom Yes, HDF5
FHI-aims Academic, commercial Fortran Yes Un­known Yes Un­known Un­known
FreeON (formerly MondoSCF) Free, GPL Fortran 95 Un­known Un­known No Un­known Un­known
Firefly (formerly PC GAMESS) Academic Fortran, C, Assembly Un­known Un­known Yes Un­known Un­known
GAMESS (UK) Academic UK, Commercial Fortran Un­known Un­known Yes Un­known Un­known
GAMESS (US) Academic Fortran Yes Yes Yes Un­known Un­known
Gaussian Commercial Fortran Un­known Un­known Yes, CUDA Un­known Un­known
GPAW[6][7] Free, GPL Python, C Yes No No No No
Jaguar Commercial Fortran, C Un­known Un­known No Un­known Un­known
MADNESS Free, GPL C++ Un­known Un­known No Un­known Un­known
MOLCAS / OpenMolcas Academic, commercial[8] 14 / LGPL Fortran, C, C++, Python, Perl Yes Yes Yes Yes, HDF5 Un­known
MOLPRO Commercial Fortran Yes Yes Yes Un­known Un­known
MOPAC Free, LGPL[9] Fortran Un­known Un­known Yes Un­known Un­known
MPQC Free, LGPL C++ Un­known Un­known No Un­known Un­known
NWChem Free, ECL v2 Fortran 77, C Un­known Un­known Yes, CUDA Un­known Un­known
Octopus Free, GPL Fortran 95, C Yes Yes Yes, CUDA and OpenCL Yes, NetCDF Un­known
ONETEP Academic (UK), Commercial Fortran 2003 Yes Yes Yes, CUDA Yes, HDF5 Un­known
OpenAtom Academic Charm++ (C++) Un­known Un­known Yes Un­known Un­known
OpenMx Free, GPL C Yes Yes No No No
ORCA Academic, commercial C++ Yes Un­known No Un­known Un­known
PARSEC Free, GPL Fortran Un­known Un­known No Un­known Un­known
PQS Commercial Un­known Un­known Un­known No Un­known Un­known
PSI Free, LGPL v3 C, C++, Python No Yes With plugin, BrianQC Un­known Un­known
PyQuante Free, BSD Python Un­known Un­known No Un­known Un­known
PySCF Free, BSD Python Un­known Un­known No Un­known Un­known
Qbox Free, GPL C++ Un­known Un­known No Un­known Un­known
Q-Chem Academic, commercial Fortran, C, C++ Yes Yes With plugin, BrianQC Un­known Un­known
Quantum ESPRESSO Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5 Yes, HDF5
RMG Free, GPL C, C++ Un­known Un­known Yes, CUDA Un­known Un­known
SAMSON Free C++, Python Un­known Un­known No Un­known Un­known
Scigress Commercial C++, C, Java, Fortran Un­known Un­known No Un­known Un­known
SIESTA Free, GPL Fortran 2003 Yes Yes Yes Yes, NetCDF Yes, NetCDF
Spartan Commercial Fortran, C, C++ Un­known Un­known No Un­known Un­known
TURBOMOLE Commercial Fortran Yes Yes No Un­known Un­known
VASP Academic (AT), Commercial Fortran Yes Yes Yes Un­known Un­known
WIEN2k Commercial Fortran, C Yes Yes No Un­known Un­known
Yambo Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5, NetCDF Yes, HDF5
Package License† Language MPI OpenMP GPU I/O libraries Parallel I/O


क्वांटम रसायन विज्ञान और ठोस-अवस्था भौतिकी विशेषताएँ

Package Basis Periodic‡ MD Semi-emp. HF TDHF Post-HF MP MRCI CC DFT TDDFT GWA
ABINIT PW 3d Yes No No Un­known No No No No Yes Yes Yes

Slater-type_orbital

ACES GTO No No No Yes Un­known Yes Un­known No up to Q Yes Un­known Un­known
AMS: ADF, BAND, DFTB STO, NAO Any Yes Yes Yes Yes Yes Yes No No Yes Yes Yes
AMPAC Un­known Un­known No Yes No Un­known No Un­known No No No Un­known Un­known
Atomistix ToolKit (ATK) NAO, EHT, PW Any9 Yes Yes No Un­known No Un­known No No No Un­known Un­known
BigDFT Wavelet any Yes No Yes Un­known No Un­known No No Yes Yes No
BrianQC GTO No Yes No Yes Un­known No Un­known No No Yes Un­known Un­known
CADPAC GTO No No No Yes Un­known Yes Un­known No up to D Yes Un­known Un­known
CASINO (QMC) GTO, PW, Spline, Grid, STO any No No No No Yes No No No No No No
CASTEP PW 3d Yes No Yes5 Un­known No Un­known No No Yes Yes Un­known
COLUMBUS GTO No No No Yes No Yes No Yes No No No No
CONQUEST NAO, Spline 3d Yes No Yes5 Un­known No Un­known No No Yes Un­known Un­known
CP2K HybridGTO, PW any Yes Yes Yes Un­known Yes Yes No No Yes Yes Yes
CPMD PW 3d Yes No Yes Un­known No Un­known No No Yes Un­known Un­known
CRYSTAL GTO any Yes No Yes Un­known Yes10 Yes No No Yes Yes No
Dalton GTO No No No Yes Un­known Yes Un­known Yes up to (T) Yes Un­known Un­known
DFTK[10] PW any No No No No No No No No Yes No No
DIRAC GTO No No No Yes Un­known Yes Yes Yes up to (T) Yes Yes No
DMol3 NAO any No No No Un­known No Un­known No No Yes Yes Un­known
eT GTO No No No Yes Yes Yes No No up to (T) No No No
FHI-aims NAO any Yes No Yes Un­known Yes Yes No No Yes Un­known Yes
FreeON (formerly MondoSCF) GTO any Yes No Yes Un­known Yes Un­known No No Yes Un­known Un­known
Firefly (formerly PC GAMESS) GTO No Yes Yes Yes Un­known Yes Un­known Yes16 No Yes Un­known Un­known
GAMESS (UK) GTO No No Yes Yes Un­known Yes Yes Yes up to (T) Yes No No
GAMESS (US) GTO No Yes2 Yes Yes Un­known Yes Yes Yes16 up to (T) Yes Un­known Un­known
Gaussian GTO any Yes Yes Yes Un­known Yes Yes No up to (T) Yes Yes No
GPAW PW, Real-Space Grid, NAO Any Yes No Yes No No No No No Yes Yes Yes
Jaguar GTO No Yes No11 Yes Un­known Yes Un­known No No Yes Un­known Un­known
MADNESS Wavelet No No No Yes Un­known Yes Un­known No No Yes Un­known Un­known
MOLCAS GTO No Yes Yes Yes No Yes Yes Yes up to (T) Yes No No
MOLPRO GTO No No No Yes Un­known Yes Un­known Yes17 up to (T) Yes Un­known Un­known
MOPAC Minimal GTO any No Yes No Un­known No Un­known No No No Un­known Un­known
MPQC GTO No No No Yes Un­known Yes Un­known No up to (Q) Yes Un­known Un­known
NWChem GTO, PW Yes (PW), No (GTO) Yes No Yes Un­known Yes Un­known No up to (Q) Yes Un­known Un­known
Octopus Grid any Yes No Yes Un­known No No No No Yes Yes Yes
ONETEP PW 3d Yes No Yes5 Un­known No Un­known No No Yes Un­known Un­known
OpenAtom PW 3d Yes No No Un­known No Un­known No No Yes Un­known Un­known
OpenMx NAO any Yes No No Un­known No Un­known No No Yes Un­known Un­known
ORCA GTO No Yes Yes Yes Un­known Yes Yes Yes19 up to (T) Yes Yes No
PARSEC Grid any Yes No Yes Un­known No Un­known No No Yes Un­known Un­known
PQS Un­known Un­known Yes Yes Yes Un­known Yes Un­known No up to (T) Yes Un­known Un­known
PSI GTO No No No Yes Un­known Yes Un­known Yes up to (T) Yes Un­known Un­known
PyQuante GTO No No Yes Yes Un­known Yes Un­known No No Yes Un­known Un­known
PySCF GTO Yes No No Yes Un­known Yes Un­known No up to (T) Yes Un­known Un­known
Qbox PW 3d Yes No Yes Un­known No Un­known No No Yes Un­known Un­known
Q-Chem GTO No Yes Yes Yes Un­known Yes Yes No up to (T) Yes Yes No
Quantum ESPRESSO6 PW 3d Yes No Yes Un­known No No No No Yes Yes Yes
RESCU Grid, NAO, PW Any No No Yes No No No No No Yes No No
RMG Grid any Yes No No Un­known No Un­known No No Yes Un­known Un­known
Scigress GTO Yes Yes Yes No Un­known No Un­known No No Yes Un­known Un­known
SIESTA NAO 3d12 Yes No No No No No No No Yes Yes No21
Spartan GTO No Yes Yes Yes Un­known Yes Un­known No up to (T) Yes Un­known Un­known
TURBOMOLE GTO Yes Yes Yes Yes Yes Yes Yes No up to (T) Yes Yes Yes
VASP PW 3d Yes No Yes Un­known Yes Yes No No Yes Yes Yes
WIEN2k FP-(L)APW+lo 3d Yes No Yes Un­known No Un­known No No Yes No Yes
Yambo PW 3d No No Yes Yes Yes Un­known No No No No Yes
Package Basis Periodic‡ MD Semi-emp. HF TDHF Post-HF MP MRCI CC DFT TDDFT GWA


क्वांटम केमिस्ट्री और सॉलिड-स्टेट फिजिक्स में पोस्ट प्रोसेसिंग पैकेज

Package License† Language Input Output
ezSpectra[11][12] Free C++ Interfaces with Q-Chem and other packages Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties
Libwfa[13] Free C++ Interfaces with Q-Chem and MOLCAS Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others


यह भी देखें

फुटनोट्स

† शैक्षणिक : अकादमिक (बिना किसी लागत के) लाइसेंस अनुरोध पर संभव; वाणिज्यिक: व्यावसायिक रूप से वितरित।

‡ आवधिक प्रणालियों के लिए समर्थन (3डी-क्रिस्टल, 2डी-स्लैब, 1डी-रॉड और पृथक अणु): 3डी-आवधिक कोड हमेशा एक सुपरसेल के भीतर कम आयाम वाले सिस्टम को अनुकरण करने की अनुमति देते हैं। यहाँ निर्दिष्ट कम आवधिकता के भीतर अनुकरण करने की क्षमता है।

2 QuanPol एक पूर्ण स्पेक्ट्रम और सीमलेस (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM पैकेज GAMESS-US में एकीकृत है।[14]

10 CRYSCOR के माध्यम से Archived 2019-12-26 at the Wayback Machine कार्यक्रम।

संदर्भ

  1. ↑ Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G. (2012). "BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures". Computer Physics Communications (in English). 183 (6): 1269–1289. arXiv:1111.4429. Bibcode:2012CoPhC.183.1269D. doi:10.1016/j.cpc.2011.12.006. S2CID 5261099.
  2. ↑ BrianQC
  3. ↑ Herbst, Michael F.; Levitt, Antoine; Cancès, Eric (2021). "DFTK: A Julian approach for simulating electrons in solids". JuliaCon Proceedings (in English). 3 (26): 69. doi:10.21105/jcon.00069.
  4. ↑ "DFTK.jl documentation".
  5. ↑ Euro-Par 2018 : parallel processing : 24th International Conference on Parallel and Distributed Computing, Turin, Italy, August 27-31, 2018, Proceedings. Marco Aldinucci, Luca Padovani, Massimo Torquati. Cham. 2018. ISBN 978-3-319-96983-1. OCLC 1049848809.{{cite book}}: CS1 maint: location missing publisher (link) CS1 maint: others (link)
  6. ↑ Enkovaara, J.; et al. (2010). "Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method". J. Phys.: Condens. Matter. 22 (25): 253202. Bibcode:2010JPCM...22y3202E. doi:10.1088/0953-8984/22/25/253202. PMID 21393795. S2CID 6956556.
  7. ↑ "GPAW documentation".
  8. ↑ "Order MOLCAS".
  9. ↑ "MOPAC has been re-released under the open-source LGPL license".
  10. ↑ Herbst, Michael F.; Levitt, Antoine; Cancès, Eric (2021). "DFTK: A Julian approach for simulating electrons in solids". JuliaCon Proceedings (in English). 3 (26): 69. doi:10.21105/jcon.00069.
  11. ↑ Gozem, Samer; Krylov, Anna I. (2021-05-31). "The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling". WIREs Computational Molecular Science (in English). 12 (2). doi:10.1002/wcms.1546. ISSN 1759-0876. S2CID 232154733.
  12. ↑ Alessio, Maristella; Krylov, Anna I. (2021-06-30). "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets". Journal of Chemical Theory and Computation. 17 (7): 4225–4241. doi:10.1021/acs.jctc.1c00430. ISSN 1549-9618. PMID 34191507. S2CID 235698464.
  13. ↑ "TheoDORE". theodore-qc.sourceforge.io. Retrieved 2021-08-15.
  14. ↑ Change History of GAMESS


अग्रिम पठन

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