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

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Further Information

*Taken from and more information available at