VASP uses first-principles quantum mechanical calculations to determine the ground state of a system. It employs density functional theory (DFT) to approximate the many-body interactions within a system of electrons. By iteratively solving the Kohn-Sham equations, VASP calculates the electronic density, total energy, and other properties of the system. The software also supports molecular dynamics simulations, allowing researchers to study the time evolution of atomic positions and predict the behavior of materials under various conditions.
