VASP is a leading computational software suite for atomic-scale materials modeling, enabling advanced electronic structure and quantum-mechanical simulations from first principles. Trusted in both academic and industrial research, VASP supports density functional theory (DFT), Hartree-Fock (HF), hybrid functionals, and many-body methods such as RPA, GW, BSE, and MP2.

Using plane-wave basis sets and state-of-the-art pseudopotentials, VASP delivers accurate insights into electronic behavior, materials properties, and molecular dynamics. High-performance iterative solvers and robust self-consistency algorithms ensure fast, reliable convergence—empowering innovation in materials science, chemistry, and nanotechnology.

VASP Software GmbH, Austria, FN 498953 f

VASP Software GmbH

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