VASP

The Vienna Ab initio Simulation Package (VASP) is a first-principles computational software based on density functional theory (DFT), the projector augmented-wave (PAW) method, and plane-wave basis sets. It is widely used for electronic structure calculations, geometry optimizations, molecular dynamics simulations, and materials property predictions. VASP enables highly accurate modeling of solids, surfaces, and interfaces, and supports advanced features such as hybrid functionals, GW calculations, and ab initio molecular dynamics (AIMD).