Martijn Marsman

Faculty of Physics and Center for Computational Materials Science
University Vienna, Sensengasse 8/12, 1090 Vienna, Austria

The Vienna Ab initio Simulation Package (VASP) [1] is a package for performing electronic structure calculations from first principles, based on density-functional-theory [2]. In VASP, central quantities, like the one-electron wave functions, the electronic charge density, and the local potential are expressed in plane wave basis sets, and the interactions between ions and electrons are described using the projector-augmented-wave method [3]. The atomic structures studied with VASP are specified by a unit cell, subject to periodic boundary conditions. This latter is illustrated by Figure 1, that shows a contour plot of the self-consistent charge density in a simple cubic unit cell of Si.

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