Vienna Ab initio Simulation Package (VASP) on Apple Silicon

The Vienna Ab initio Simulation Package, better known as VASP, has been compiled on Apple Silicon.

The instructions can be found on GitHub

The Vienna Ab initio Simulation Package, (VASP) is a package for performing ab initio quantum mechanical calculations 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 (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method[6]) and dynamical electronic correlations within the random phase approximation (RPA) and MP2.

If you want to find out more about using VASP there are a set of fabulous tutorials here, and there a number of video tutorials online.

Related Posts