VASP
Overview*
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
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. Hybrid functionals that mix the Hartree-Fock approach with density functional theory are implemented as well. Furthermore, Green’s functions methods (GW quasiparticles, and ACFDT-RPA) and many-body perturbation theory (2nd-order Møller-Plesset) are available in VASP.
Core Methods*
- Electronic Minimization
- Davidson, RMM-DIIS, Conjugate-gradient, preconditioning, mixing.
- XC Functionals
- LDA, GGA, metaGGA, HF/DFT hybrid functionals, vdW functionals.
- Structural Optimization
- Molecular Dynamics
- Barostats, thermostats, ensembles, different MD methods.
- Lattice Vibrations
- Phonons, electron-phonon interactions.
- Dielectric Properties
- Static and frequency dependent dielectric properties, Berry phases, spectroscopy (UV, VIS, X-ray).
- Linear Response
- Static dielectric properties, phonons form linear response.
- NMR
- Chemical shifts, electric field gradients.
- Many-Body Perturbation Theory
- ACFDT, BSE, GW, MP2, CRPA.
- Magnetism
- Spin-orbit coupling, non-collinear magnetism.
- Defects
- Dipole corrections for defects in solids.
- Atoms and Molecules
- Monopole, dipole, and quadrupole corrections.
- Transition States
- Elastic band method, improved dimer method.
- Wannier Functions
Users at FAU
- Theoretical Chemistry (Prof. Andreas Görling)
- Department Physik (Prof. M. Alexander Schneider)
- AG Bockstedte, Lehrstuhl für Theoretische Festkörperphysik & Universität Salzburg)
Tips on Usage at RRZE
Further Information
*Taken from and more information available at https://www.vasp.at