Oprogramowanie do zastosowań akademickich - VASP (Vienna Ab initio Simulation Package)

VASP is a leading, proprietary computer program for atomic-scale materials modelling, electronic structure calculations, and quantum-mechanical molecular dynamics from first principles. Developed mainly in Fortran at the University of Vienna, it utilizes density functional theory (DFT), plane waves, and pseudopotentials to simulate solids, molecules, and surfaces. Key aspects of VASP include: Methodology: Primarily based on DFT using Projector Augmented Wave (PAW) methods or Vanderbilt pseudopotentials, with extensions for many-body perturbation theory (GW) and hybrid functionals. Capabilities: It calculates electronic structure, total energy, phonon dispersion curves, magnetic properties, and performs structural optimizations or molecular dynamics simulations. Applications: Widely used for modeling catalysis, materials science, thermodynamics, phase transitions, and defect chemistry. Performance: Optimized for high-performance computing (HPC) with MPI and OpenMP parallelization. VASP is currently used by more than 1400 research groups in academia and industry worldwide on the basis of software licence agreements with the University of Vienna