VASP

and based on required customization options. VASP, also known as the Vienna Ab initio Simulation Package, is a highly effective computer program that allows for atomic-scale materials modeling. It is designed to assist with electronic structure calculations and quantum-mechanical molecular dynamics, providing an approximate solution to the many-body Schrödinger equation through density functional theory, Hartree-Fock approximation, Kohn-Sham equations, and Roothaan equations. VASP also offers Green's functions methods and many-body perturbation theory.   Key Features This powerful software offers hybrid parallelization with OpenMP and MPI, as well as support for GPUs through OpenACC. It enables X-ray absorption spectroscopy (XAS), calculation of frequency-dependent response functions for DFT with the time evolution code, adaptively compressed exchange, and cubic scaling RPA and GW. It also supports finite temperature RPA, constrained RPA for obtaining screened U, and laplace transformed and stochastic MP2 for large systems. VASP also provides functions for interpolating phonon dispersion relations, electron-phonon coupling using stochastic displacements of atoms, and dielectric-dependent hybrid functionals. It also supports the use of SCAN + rvv10, libxc for gradient corrected functionals, and has improved error