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

ab initio ''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning"). Etymology Circa 1600, from Latin, literally "from the beginning", from ab ...

quantum mechanical Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, qua ...

calculations using either Vanderbilt

pseudopotential In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced ...

s, or the

projector augmented wave method The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculat ...

, and a

plane wave In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position \vec x in space and any time t, th ...

basis set. The basic methodology is

density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

(DFT), but the code also allows use of post-DFT corrections such as

hybrid functional Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange–correlat ...

s mixing DFT and Hartree–Fock exchange (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation (RPA) and MP2. Originally, VASP was based on code written by Mike Payne (then at

MIT The Massachusetts Institute of Technology (MIT) is a private land-grant research university in Cambridge, Massachusetts. Established in 1861, MIT has played a key role in the development of modern technology and science, and is one of the mo ...

), which was also the basis of

CASTEP CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials ...

. It was then brought to the

University of Vienna The University of Vienna (german: Universität Wien) is a public research university located in Vienna, Austria. It was founded by Duke Rudolph IV in 1365 and is the oldest university in the German-speaking world. With its long and rich histor ...

, Austria, in July 1989 by

Jürgen Hafner Jürgen or Jurgen is a popular masculine given name in Germany, Estonia, Belgium and the Netherlands. It is cognate with George (given name), George. Notable people named Jürgen include: A *Jürgen Ahrend (born 1930), German organ builder *J� ...

. The main program was written by

Jürgen Furthmüller Jürgen or Jurgen is a popular masculine given name in Germany, Estonia, Belgium and the Netherlands. It is cognate with George. Notable people named Jürgen include: A *Jürgen Ahrend (born 1930), German organ builder *Jürgen Alzen (born 196 ...

, who joined the group at the

Institut für Materialphysik An institute is an organisational body created for a certain purpose. They are often research organisations (research institutes) created to do research on specific topics, or can also be a professional body. In some countries, institutes can ...

in January 1993, and Georg Kresse. VASP is currently being developed by

Georg Kresse Georg may refer to: * ''Georg'' (film), 1997 *Georg (musical), Estonian musical * Georg (given name) * Georg (surname) * , a Kriegsmarine coastal tanker See also * George (disambiguation) George may refer to: People * George (given name) * ...

; recent additions include the extension of methods frequently used in molecular

quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

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. The latest version VASP.6.3.2 was released on 28 June 2022.

References

External links

*http://www.vasp.at/ Computational chemistry software Computational physics Density functional theory software Physics software {{simulation-software-stub