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

ab initio ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ("from") + , ablative singular of ("beginning"). Etymology , from Latin, literally "from the beginning", from ablative case of "entrance", "beginning", related t ...

quantum mechanical Quantum mechanics is the fundamental physical theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of a ...

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 introduce ...

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 Physics is the scientific study of matter, its Elementary particle, fundamental constituents, its motion and behavior through space and time, and the related entities of energy and force. "Physical science is that department of ...

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–correl ...

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 MP2 or MP-2 may refer to: Aviation * The second terminal of Marseille Provence Airport * Chyetverikov ARK-3 flying-boat Firearms * German Army designation for the Uzi * MP-2 machine pistol Science * MP 2, an abbreviation for a zone during t ...

. Originally, VASP was based on code written by Mike Payne (then at

MIT The Massachusetts Institute of Technology (MIT) is a private research university in Cambridge, Massachusetts, United States. Established in 1861, MIT has played a significant role in the development of many areas of modern technology and sc ...

), 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 material ...

. It was then brought to the

University of Vienna The University of Vienna (, ) is a public university, public research university in Vienna, Austria. Founded by Rudolf IV, Duke of Austria, Duke Rudolph IV in 1365, it is the oldest university in the German-speaking world and among the largest ...

, Austria, in July 1989 by

Jürgen Hafner Jürgen or Jurgen is a popular masculine given name in Germany, Estonia, Belgium and the Netherlands. Notable people named Jürgen include: A *Jürgen Ahrend (1930–2024), German organ builder *Jürgen Alzen (born 1962), German race car drive ...

. The main program was written by

Jürgen Furthmüller Jürgen or Jurgen is a popular masculine given name in Germany, Estonia, Belgium and the Netherlands. Notable people named Jürgen include: A *Jürgen Ahrend (1930–2024), German organ builder *Jürgen Alzen (born 1962), German race car drive ...

, who joined the group at the

Institut für Materialphysik An institute is an organizational 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 ca ...

in January 1993, and Georg Kresse. An early version of VASP was called VAMP. 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 * Spiders Georg, an Internet meme See also * George (disambiguation) George may refer to: ...

; 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. 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.

References

External links

* Computational chemistry software Computational physics Density functional theory software Physics software {{simulation-software-stub