“The Vienna Ab-initio Simulation Package, (VASP), is a performs 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). The code 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.”  (Derived from Wikipedia)

See the VASP web site for more information.

See the VASP User Notes to learn how to use VASP on the LCRC servers.

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