Vienna Ab initio Simulation Package
VASP is a computer program for atomic scale materials modelling. It is used for electronic structure calculations and quantum-mechanical molecular dynamics.
Ab initio calculations complement the experimental data with detailed information on vibrational motions. It can be used to compute phonon dispersion curves, calculate inelastic neutron scattering spectra, estimate the thermal properties of materials, and measure the stability of a system arrangement. Additionally, it is used to examine magnetic spin-exchange parameters and magnetic moments.
Quantum ESPRESSO
Quantum ESPRESSO is an integrated suite of Open-Source software for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. It can work with experiments to investigate the structural and thermodynamic properties of solids.
Quantum ESPRESSO works together with LAMMPS to produce QM/MM simulations.
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