Vienna Ab initio Simulation Package

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VASP
Stable release
6.5.1[1]Edit this on Wikidata / 11 March 2025; 3 months ago (11 March 2025)
Available inEnglish
TypeDensity functional theory, Many-body perturbation theory, Time-dependent density functional theory
LicenseProprietary
Websitewww.vasp.at Edit this at Wikidata

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing

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.

Recent version history: VASP.6.4.1 on 7 April 2023, VASP.6.4.2 on 20 July 2023, VASP.6.4.3 on 19 March 2024 and VASP.6.5.0 on 17 December 2024.

See also

  • Quantum chemistry computer programs

References

  1. ^ "News". Retrieved 15 May 2025.
  2. ^ Georg, Kresse (March 31, 2010). "VASP Group, Theoretical Physics Departments, Vienna". Retrieved February 21, 2011.
  3. ISSN 0021-9606
    .
  4. ISSN 0021-9606
    .
  5. ISSN 0022-3654
    .
  6. S2CID 119110222
    .
  7. ISSN 1098-0121
    .
  8. PMID 19449904
    .
  9. S2CID 26397794
    .
  10. ^ Martijn Marsman (October 14, 2011). "History of VASP". Retrieved April 30, 2012.
  11. doi:10.1016/0927-0256(96)00008-0
    .


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