First-principles Calculation of Effective Onsite Coulomb Interaction of 3d Transition Metals: Constrained Local Density Functional Approach with Maximally Localized Wannier Function

摘要

We present a new ab initio method for calculating effective onsite Coulombinteractions of itinerant and strongly correlated electron systems. The methodis based on constrained local density functional theory formulated in terms ofmaximally localized Wannier functions. This scheme can be implemented with anybasis, and thus allows us to perform the constrained calculation withplane-wave-based electronic-structure codes. We apply the developed method tothe evaluation of the onsite interaction of 3d transition-matal series. Theresults are discussed using a heuristic formula for screened Coulombinteractions.