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Vienna Ab initio Simulation Package

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VASP
Stable release
V6.4.3[1] / March 19, 2024; 8 months ago (2024-03-19)[1]
Available inEnglish
TypeDensity functional theory, Many-body perturbation theory, Time-dependent density functional theory
LicenseProprietary
Websitewww.vasp.at

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.[2] The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange (e.g. HSE,[3] PBE0[4] or B3LYP[5]), many-body perturbation theory (the GW method[6]) and dynamical electronic correlations within the random phase approximation (RPA)[7] and MP2.[8][9]

Originally, VASP was based on code written by Mike Payne (then at MIT), which was also the basis of CASTEP.[10] It was then brought to the University of Vienna, Austria, in July 1989 by Jürgen Hafner. The main program was written by Jürgen Furthmüller, who joined the group at the Institut für Materialphysik in January 1993, and Georg Kresse. An early version of VASP was called VAMP.[11] VASP is currently being developed by Georg Kresse; recent additions include the extension of methods frequently used in molecular quantum chemistry to periodic systems. VASP is currently used by more than 1400 research groups in academia and industry worldwide on the basis of software licence agreements with the University of Vienna. Because VASP can be used for a wide range of applications such as phonon calculations and structure calculations, it is widely employed in the fields of condensed matter physics, materials science, and quantum chemistry.

Incomplete version history: VASP.6.3.2 was released on 28 June 2022, VASP.6.4.1 on 7 April 2023 and VASP.6.4.3 on 19 March 2024.

See also

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References

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  1. ^ a b "NEW RELEASE: VASP 6.4.3".
  2. ^ Georg, Kresse (March 31, 2010). "VASP Group, Theoretical Physics Departments, Vienna". Retrieved February 21, 2011.
  3. ^ Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias (2003-05-08). "Hybrid functionals based on a screened Coulomb potential". The Journal of Chemical Physics. 118 (18): 8207–8215. Bibcode:2003JChPh.118.8207H. doi:10.1063/1.1564060. ISSN 0021-9606.
  4. ^ Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron (1996-12-08). "Rationale for mixing exact exchange with density functional approximations". The Journal of Chemical Physics. 105 (22): 9982–9985. Bibcode:1996JChPh.105.9982P. doi:10.1063/1.472933. ISSN 0021-9606.
  5. ^ Kim, K.; Jordan, K. D. (October 1994). "Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer". The Journal of Physical Chemistry. 98 (40): 10089–10094. doi:10.1021/j100091a024. ISSN 0022-3654.
  6. ^ Klimeš, Jiří; Kaltak, Merzuk; Kresse, Georg (2014-08-14). "Predictive G W calculations using plane waves and pseudopotentials". Physical Review B. 90 (7): 075125. arXiv:1404.3101. Bibcode:2014PhRvB..90g5125K. doi:10.1103/PhysRevB.90.075125. ISSN 1098-0121. S2CID 119110222.
  7. ^ Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg (2014-08-25). "Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si". Physical Review B. 90 (5): 054115. Bibcode:2014PhRvB..90e4115K. doi:10.1103/PhysRevB.90.054115. ISSN 1098-0121.
  8. ^ Marsman, M.; Grüneis, A.; Paier, J.; Kresse, G. (2009). "Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set". The Journal of Chemical Physics. 130 (18): 184103. Bibcode:2009JChPh.130r4103M. doi:10.1063/1.3126249. PMID 19449904.
  9. ^ Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg (2017-03-14). "Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis". The Journal of Chemical Physics. 146 (10): 104101. arXiv:1611.06797. Bibcode:2017JChPh.146j4101S. doi:10.1063/1.4976937. ISSN 0021-9606. PMID 28298118. S2CID 26397794.
  10. ^ Martijn Marsman (October 14, 2011). "History of VASP". Retrieved April 30, 2012.
  11. ^ Kresse, Georg; Furthmüller, Jürgen (July 1996). "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set". Computational Materials Science. 6 (1): 15–50. doi:10.1016/0927-0256(96)00008-0.
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