First-principles calculation of effective onsite Coulomb interactions of 3d transition metals: Constrained local density functional approach with maximally localized Wannier functions

摘要

We present an ab initio method for calculating effective onsite Coulomb interactions of solid. The method is based on constrained local density functional theory formulated in terms of maximally localized Wannier functions. This scheme can be implemented with any basis, and thus allows us to perform the constrained calculation with plane-wave-based electronic-structure codes. We apply the developed method to the evaluation of the onsite interaction of 3d transition-metal series. The results are discussed using a heuristic formula for screened Coulomb interactions.