Vienna Ab-initio Simulation Package
Encyclopedia
The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio
quantum mechanical molecular dynamics
(MD) using either Vanderbilt pseudopotential
s, or the Projector Augmented Wave Method, and a plane wave
basis set
. The basic methodology is Density Functional Theory
(DFT), but the code also allows use of post-DFT corrections such as hybrid functionals
mixing DFT and Hartree-Fock
exchange, many-body perturbation theory (the GW method
) and dynamical electronic correlations within the random phase approximation
.
Originally, VASP was written at the University of Technology of Vienna, Austria
, in the group of Jürgen Hafner by Georg Kresse and Jürgen Furthmüller, and was then brought to the University of Vienna
in Vienna
, Austria
, in 1998 when the research group joined the Institut für Materialphysik. VASP is being developed by Georg Kresse; recent additions include the extension of methods frequently used in molecular quantum chemistry
(such as MP2
and CCSD(T)) to periodic system.
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
.
Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initiowas first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr...
quantum mechanical molecular dynamics
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
(MD) using either Vanderbilt pseudopotential
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.- Atomic physics :...
s, or the Projector Augmented Wave Method, and a plane wave
Plane wave
In the physics of wave propagation, a plane wave is a constant-frequency wave whose wavefronts are infinite parallel planes of constant peak-to-peak amplitude normal to the phase velocity vector....
basis set
Basis set (chemistry)
A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in that they are centered on atoms. Otherwise, the...
. The basic methodology is Density Functional Theory
Density functional theory
Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...
(DFT), but the code also allows use of post-DFT corrections such as hybrid functionals
Hybrid functional
Hybrid functionals are a class of approximations to the exchange-correlation energy functional in density functional theory that incorporate a portion of exact exchange from Hartree-Fock theory with exchange and correlation from other sources...
mixing DFT and Hartree-Fock
Hartree-Fock
In computational physics and chemistry, the Hartree–Fock method is an approximate method for the determination of the ground-state wave function and ground-state energy of a quantum many-body system....
exchange, many-body perturbation theory (the GW method
GW approximation
The GW approximation is an approximation made in order to calculate the self-energy of a many-body system of electrons. The approximation is that the expansion of the self-energy Σ in terms of the single particle Green function G and the screened Coulomb interaction W can be truncated after the...
) and dynamical electronic correlations within the random phase approximation
Random phase approximation
The random phase approximation is an approximation method in condensed matter physics and in nuclear physics. It was first introduced by David Bohm and David Pines as an important result in a series of seminal papers. For decades physicists had been trying to incorporate the effect of microscopic...
.
Originally, VASP was written at the University of Technology of Vienna, Austria
Austria
Austria , officially the Republic of Austria , is a landlocked country of roughly 8.4 million people in Central Europe. It is bordered by the Czech Republic and Germany to the north, Slovakia and Hungary to the east, Slovenia and Italy to the south, and Switzerland and Liechtenstein to the...
, in the group of Jürgen Hafner by Georg Kresse and Jürgen Furthmüller, and was then brought to the University of Vienna
University of Vienna
The University of Vienna is a public university located in Vienna, Austria. It was founded by Duke Rudolph IV in 1365 and is the oldest university in the German-speaking world...
in Vienna
Vienna
Vienna is the capital and largest city of the Republic of Austria and one of the nine states of Austria. Vienna is Austria's primary city, with a population of about 1.723 million , and is by far the largest city in Austria, as well as its cultural, economic, and political centre...
, Austria
Austria
Austria , officially the Republic of Austria , is a landlocked country of roughly 8.4 million people in Central Europe. It is bordered by the Czech Republic and Germany to the north, Slovakia and Hungary to the east, Slovenia and Italy to the south, and Switzerland and Liechtenstein to the...
, in 1998 when the research group joined the Institut für Materialphysik. VASP is being developed by Georg Kresse; recent additions include the extension of methods frequently used in molecular quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
(such as MP2
MP2
MP2 or MP-2 may refer to:* MP 2, an abbreviation for a zone during the Paleocene* MPEG-1 Audio Layer II audio compression format and .mp2 file format...
and CCSD(T)) to periodic system.
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
University of Vienna
The University of Vienna is a public university located in Vienna, Austria. It was founded by Duke Rudolph IV in 1365 and is the oldest university in the German-speaking world...
.