Vienna Ab initio Simulation Package: Difference between revisions

Revision as of 14:33, 28 January 2022

Revision as of 16:19, 16 May 2022

Line 21:

| website = {{URL|http://www.vasp.at/}}

}}

The '''Vienna Ab initio Simulation Package''', better known as '''VASP''', is a package for performing [[Ab initio quantum chemistry methods|ab initio]] [[quantum mechanical]] calculations using either Vanderbilt [[pseudopotential]]s, or the [[projector augmented wave method]], and a [[plane wave]] [[basis set (chemistry)|basis set]].<ref>{{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}}</ref> The basic methodology is [[density functional theory]] (DFT), but the code also allows use of post-DFT corrections such as [[hybrid functional]]s mixing DFT and [[Hartree–Fock]] exchange (e.g. HSE,<ref>{{Cite journal|last=Heyd|first=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|issn=0021-9606}}</ref> PBE0<ref>{{Cite journal|last=Perdew|first=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|issn=0021-9606}}</ref> or B3LYP<ref>{{Cite journal|last=Kim|first=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}}</ref>), many-body perturbation theory (the [[GW approximation|GW method]]) and dynamical electronic correlations within the [[random phase approximation|random phase approximation (RPA)]] and [[Møller–Plesset perturbation theory|MP2]].

Originally, VASP was based on code written by Mike Payne (then at [[Massachusetts Institute of Technology|MIT]]), which was also the basis of [[CASTEP]].<ref>{{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}}</ref> 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. VASP is currently being developed by [[Georg Kresse]]; recent additions include the extension of methods frequently used in molecular [[quantum chemistry]] (such as [[Møller–Plesset perturbation theory|MP2]]) 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.