![]() Dipole corrections for defects in solids. ![]() ![]() Spin-orbit coupling, non-collinear magnetism.Chemical shifts, electric field gradients.Static dielectric properties, phonons form linear response.Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).Barostats, thermostats, ensembles, different MD methods.LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn-Sham equations, or within the Hartree-Fock (HF) approximation, solving the Roothaan equations. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g.
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