Vienna Ab initio Simulation Package: Difference between revisions

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The '''Vienna Ab initio Simulation Package''', better known as '''VASP''', is a package for performing [[Ab initio quantum chemistry methods|ab initio]] [[quantum mechanical]] [[molecular dynamics]] (MD)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 |accessdate=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, many-body perturbation theory (the [[GW approximation|GW method]]) and dynamical electronic correlations within the [[random phase approximation]].

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 |accessdate=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]] and [[Coupled cluster|CCSD(T)]]) to periodic system.