Vienna Ab initio Simulation Package

Vienna Ab Initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g., electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. The program calculates the electronic structures of solids, molecules, and surfaces in periodic, finite, or slab geometries based on density-functional theory (DFT), using pseudopotentials or the projector-augmented wave method, and a plane wave basis set.

Overview

VASP is utilized in the study of electronic properties and the simulation of the dynamic behavior of materials on the atomic scale. It is particularly renowned for its accuracy in the calculation of surface properties and the properties of materials under extreme conditions, such as high pressure or temperature. The software is developed by the Institute for Materials Physics at the University of Vienna.

Features

VASP's capabilities include the calculation of electronic properties, such as band structure, density of states, and charge density, as well as total energy calculations, molecular dynamics simulations, and optimization of the geometry of atomic structures. It supports various DFT functionals, including local density approximation (LDA), generalized gradient approximation (GGA), and meta-GGA. Additionally, VASP can handle the calculation of dielectric properties and the simulation of x-ray photoelectron spectroscopy.

Applications

The applications of VASP are broad and include materials science, condensed matter physics, and physical chemistry. Researchers use VASP to investigate the properties of a wide range of materials, including semiconductors, metals, and insulators. It is also applied in the study of surface reactions, defects in materials, and the interface properties of different materials.

Licensing and Accessibility

VASP is proprietary software and its use is restricted to academic institutions and research organizations that have purchased a license. The software package is maintained and updated regularly, with documentation and support provided to its users.

Installation and Usage

Installation of VASP requires a Fortran compiler, an MPI (Message Passing Interface) library for parallel computing, and a BLAS (Basic Linear Algebra Subprograms) library. The software is highly scalable and can be run on both small clusters and large supercomputers. Users interact with VASP through input and output files, specifying the parameters of their simulations and interpreting the results with the help of various post-processing tools.

Comparison with Other Software

VASP is compared with other DFT and molecular dynamics simulation software such as Quantum ESPRESSO, ABINIT, and CASTEP. Each of these tools has its strengths and areas of application, with VASP being particularly noted for its efficiency and the accuracy of its algorithms in the simulation of materials.

See Also

• Density-functional theory
• Molecular dynamics
• Electronic structure
• Materials science
• Condensed matter physics
• Physical chemistry

External Links

• Official VASP website