Vienna Ab initio Simulation Package

{{Short description|Software for condensed matter physics}}

{{Infobox software

| name = VASP

| logo = VASP logo-on-white.svg

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| caption = Software for calculation quantum-mechanical Systems of crystalline structures

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| latest release version = {{wikidata|property|preferred|references|edit@end|P348|P548=Q2804309}}

| latest release date = {{start date and age|{{wikidata|qualifier|P348|P548=Q2804309|P577}}|df=yes}}

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| language = English

| genre = Density functional theory, Many-body perturbation theory, Time-dependent density functional theory

| license = Proprietary

| website = {{Official URL}}

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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.{{cite web|url=http://cms.mpi.univie.ac.at/vasp/ |title=VASP Group, Theoretical Physics Departments, Vienna |author=Georg, Kresse |access-date=February 21, 2011 |date=March 31, 2010}} 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,{{Cite journal|last1=Heyd|first1=Jochen|last2=Scuseria|first2=Gustavo E.|last3=Ernzerhof|first3=Matthias|date=2003-05-08|title=Hybrid functionals based on a screened Coulomb potential|url=http://aip.scitation.org/doi/10.1063/1.1564060|journal=The Journal of Chemical Physics|language=en|volume=118|issue=18|pages=8207–8215|doi=10.1063/1.1564060|bibcode=2003JChPh.118.8207H |issn=0021-9606|url-access=subscription}} PBE0{{Cite journal|last1=Perdew|first1=John P.|last2=Ernzerhof|first2=Matthias|last3=Burke|first3=Kieron|date=1996-12-08|title=Rationale for mixing exact exchange with density functional approximations|url=http://aip.scitation.org/doi/10.1063/1.472933|journal=The Journal of Chemical Physics|language=en|volume=105|issue=22|pages=9982–9985|doi=10.1063/1.472933|bibcode=1996JChPh.105.9982P |issn=0021-9606|url-access=subscription}} or B3LYP{{Cite journal|last1=Kim|first1=K.|last2=Jordan|first2=K. D.|date=October 1994|title=Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer|url=https://pubs.acs.org/doi/abs/10.1021/j100091a024|journal=The Journal of Physical Chemistry|language=en|volume=98|issue=40|pages=10089–10094|doi=10.1021/j100091a024|issn=0022-3654|url-access=subscription}}), many-body perturbation theory (the GW method{{Cite journal |last1=Klimeš |first1=Jiří |last2=Kaltak |first2=Merzuk |last3=Kresse |first3=Georg |date=2014-08-14 |title=Predictive G W calculations using plane waves and pseudopotentials |url=https://link.aps.org/doi/10.1103/PhysRevB.90.075125 |journal=Physical Review B |language=en |volume=90 |issue=7 |pages=075125 |doi=10.1103/PhysRevB.90.075125 |arxiv=1404.3101 |bibcode=2014PhRvB..90g5125K |s2cid=119110222 |issn=1098-0121}}) and dynamical electronic correlations within the random phase approximation (RPA){{Cite journal |last1=Kaltak |first1=Merzuk |last2=Klimeš |first2=Jiří |last3=Kresse |first3=Georg |date=2014-08-25 |title=Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si |url=https://link.aps.org/doi/10.1103/PhysRevB.90.054115 |journal=Physical Review B |language=en |volume=90 |issue=5 |pages=054115 |doi=10.1103/PhysRevB.90.054115 |bibcode=2014PhRvB..90e4115K |issn=1098-0121|url-access=subscription }} and MP2.{{Cite journal |last1=Marsman |first1=M. |last2=Grüneis |first2=A. |last3=Paier |first3=J. |last4=Kresse |first4=G. |date=2009 |title=Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set |url=http://scitation.aip.org/content/aip/journal/jcp/130/18/10.1063/1.3126249 |journal=The Journal of Chemical Physics |language=en |volume=130 |issue=18 |pages=184103 |doi=10.1063/1.3126249|pmid=19449904 |bibcode=2009JChPh.130r4103M |url-access=subscription }}{{Cite journal |last1=Schäfer |first1=Tobias |last2=Ramberger |first2=Benjamin |last3=Kresse |first3=Georg |date=2017-03-14 |title=Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis |url=http://aip.scitation.org/doi/10.1063/1.4976937 |journal=The Journal of Chemical Physics |language=en |volume=146 |issue=10 |pages=104101 |doi=10.1063/1.4976937 |pmid=28298118 |arxiv=1611.06797 |bibcode=2017JChPh.146j4101S |s2cid=26397794 |issn=0021-9606}}

Originally, VASP was based on code written by Mike Payne (then at MIT), which was also the basis of CASTEP.{{cite web|url=http://cms.mpi.univie.ac.at/vasp/vasp/History_VASP.html |title=History of VASP|author=Martijn Marsman |access-date=April 30, 2012 |date=October 14, 2011}} 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.{{cite journal |last1=Kresse |first1=Georg |last2=Furthmüller |first2=Jürgen |title=Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set |journal=Computational Materials Science |date=July 1996 |volume=6 |issue=1 |pages=15–50 |doi=10.1016/0927-0256(96)00008-0 |url=https://doi.org/10.1016/0927-0256(96)00008-0|url-access=subscription }} 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.