Vienna Ab initio Simulation Package
Vienna Ab initio Simulation Package (acronym: VASP) is a computer program package for solid-state physics that can be used to perform quantum mechanical calculations on the electronic band structure . Its main areas of application are ab initio calculations for quantum mechanical molecular dynamics (MD) based on density functional theory (DFT). VASP uses either Vanderbilt pseudopotentials or the projector augmented wave method with a basic set of plane waves . In addition to the density functional theory, the code also allows corrections such as hybrid functionals that take DFT and Hartree – Fock exchange energy into account, many-particle perturbation theory according to the GW method and dynamic correlations between the electron states within the framework of the random phase approximation .
History and dissemination
VASP has its origins in code written by Mike Payne at MIT . This code also formed the basis for CASTEP. In July 1989 Jürgen Hafner brought this code to the University of Vienna . Jürgen Furthmüller and Georg Kresse developed the VASP package based on this. Georg Kresse is currently the maintainer of the program. Most recently, the program was expanded to include methods such as those used in molecular quantum chemistry (such as MP2 and CCSD (T) ). VASP is currently licensed and used by more than 1,400 academic and industrial research groups worldwide.
Individual evidence
- ^ Georg Kresse: VASP Group, Theoretical Physics Departments, Vienna . March 31, 2010. Retrieved February 21, 2011.
- ^ Martijn Marsman: History of VASP . October 14, 2011. Retrieved April 30, 2012.