VASP is a software package developed by Hafner group of Vienna University for electronic structure calculation and quantum mechanics-molecular dynamics simulation. It is one of the most popular commercial software in material simulation and computational material science research. Vasp is developed based on 1989 version of CASTEP (abbreviation of Cambridge sequential total energy package, which is a ab initio quantum mechanics program based on density functional method). ?

VASP approximately solved the Schrodinger equation? The electronic states and energy of the system can be obtained from dinger equation, Kohn-Sham equation can be solved within the framework of density functional theory (DFT) (mixed functional calculation has been realized), and Roothaan equation can also be solved under Hartree-Fock(HF) approximation. In addition, VASP also supports green's function method (GW quasi-particle approximation, ACFDT-RPA) and perturbation theory (second-order m? ller-Plesset).？

VASP uses plane wave basis sets, and the interaction between electrons and ions is described by the methods of mode conservation pseudopotential (NCPP), ultra-soft pseudopotential (USPP) or projected extended wave (PAW). ?

VASP uses effective matrix diagonalization technique to solve the electronic ground state. In the process of iterative solution, the mixed scheme of Broyden and Pulay density is adopted to accelerate the convergence of self-consistent cycle. VASP can automatically determine the symmetry of any configuration. By using symmetry, the special points of Monkhorst-Pack can be set conveniently, and the block material and symmetry can be calculated efficiently.