Manuel Vasp

Documentation utilisateur
01/17/2012

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 pseudopotentials, 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. Recent additions include the extension of methods frequently used in molecular quantum chemistry (such as MP2 and CCSD) to periodic system.

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vasp.pdf (1.21 MB) Philippe Aurel, 01/17/2012 11:04 AM