dftd4

Atomic-charge dependent london dispersion correction computation

DFTD4 provides a generally applicable, charge-dependent London-dispersion correction for Density Functional Theory (DFT) calculations and other atomistic modeling methods. It addresses the missing van-der-Waals (vdW) interactions from standard exchange-correlation functionals by approximating them based solely on the system's structure, enabling rapid computation. This software can be linked as an external package to various DFT codes, such as VASP, to add vdW energies, forces, and stresses for structure relaxation and molecular dynamics simulations. It features functional-specific parameters for numerous density functionals and offers API support for Fortran, C, and Python, making it a versatile tool for computational chemistry and physics.