The Vienna Ab initio Simulation Package, or VASP, is a package for performing quantum mechanical (MD) molecular dynamics using pseudo-potentials and a smooth wave section. The approach implemented in VASP is based on a local temperature density approximation with limited temperature (with free energy as variable value) and an accurate assessment of the instantaneous electronic ground state at each MD stage using effective matrix schemes and Pulay mixing scheme. . These techniques avoid all the problems in the original Car-Parrinello method, which is based on the simultaneous integration of electrons and ionic equations of motion. The interaction between ions and electrons is described using Vanderbilt ultrasoft quasi-potentials (US-PP) or Advanced Projector Wave Method (PAW). Both techniques allow a significant reduction in the number of waves per atom for transition metals and first-order elements.
Features and facilities of Vienna Ab initio Simulation Package:
- Dynamics and relaxation: Oppenheimer molecular dynamics, conjugate gradient relaxation, Covered molecular dynamics, Dimer ascent (transfer mode search)
- Linear response to electric fields: Static dielectric properties, piezoelectric tensors (including unique)
- Optical properties: Frequency-dependent dielectric degradation in independent particle approximation, Frequency-dependent tensor in RPA and TD-DFT, Cassida equation for TD-DFT and TD-Hartree-Fock
- Magnetism: The approach of finite magnetic moments
- Linear response to ion displacement: elastic constants (including ionic), internal stress tensors
- Cutting steps: Macroscopic polarization and limited electric fields
This software does not need to be cracked.