क्वांटम रसायन विज्ञान और ठोस अवस्था भौतिकी सॉफ्टवेयर की सूची
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
- List of software for Monte Carlo molecular modeling
- Comparison of software for molecular mechanics modeling
- Molecular design software
- Molecule editor
- Molecular modeling on GPUs
- List of software for nanostructures modeling
- Semi-empirical quantum chemistry method
- Computational chemical methods in solid-state physics, with periodic boundary conditions
- Valence bond programs
- Car–Parrinello molecular dynamics
- Community code database from MolSSI
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
- ↑ 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.
- ↑ BrianQC
- ↑ 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.
- ↑ "DFTK.jl documentation".
- ↑ 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) - ↑ 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.
- ↑ "GPAW documentation".
- ↑ "Order MOLCAS".
- ↑ "MOPAC has been re-released under the open-source LGPL license".
- ↑ 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.
- ↑ 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.
- ↑ 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.
- ↑ "TheoDORE". theodore-qc.sourceforge.io. Retrieved 2021-08-15.
- ↑ Change History of GAMESS
अग्रिम पठन
- Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5.
- "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.
- "atomistic.software - atomistic simulation engines and their citation trends". GitHub. Retrieved 23 November 2021.