vasp.at

VASP (Vienna Ab initio Simulation Package) is a computer program for atomic-scale materials modelling, covering electronic structure calculations and quantum-mechanical molecular dynamics from first principles. The site lists density functional theory, Hartree-Fock and hybrid functionals, GW and RPA methods, phonons, optical properties and on-the-fly machine learning force fields among its features. The py4vasp Python tool is offered as an interface to VASP.

VASP is distributed under a license agreement: users apply for a license, and access to the software, the VASP Portal and the software downloads is limited to license holders. The site also provides a user manual (VASP Wiki), a community forum, tutorials and in-person workshops, including one in Mumbai in November 2026. The team page lists Georg Kresse as a university professor and the developers working on the code.

The site reports release VASP.6.6.1 (July 2026) and a job opening for a VASP AI Expert who will develop AI and agent-based tools for the community, with applications due 29 July 2026. The site does not state a headquarters or office locations, and it does not give a founding year.

Product: VASP, a licensed program for electronic structure and molecular dynamics calculations within DFT and Hartree-Fock, plus the py4vasp Python interface.