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

TL;DR

This paper introduces a new ab initio method to calculate effective onsite Coulomb interactions in strongly correlated electron systems using constrained local density functional theory and maximally localized Wannier functions, applicable with plane-wave codes.

Contribution

The paper develops a versatile ab initio approach for calculating onsite Coulomb interactions, integrating constrained DFT with Wannier functions, suitable for plane-wave electronic structure calculations.

Findings

Calculated onsite Coulomb interactions for 3d transition metals.

Discussed screening effects using a heuristic formula.

Method applicable to various basis sets and codes.

Abstract

We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. 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-matal series. The results are discussed using a heuristic formula for screened Coulomb interactions.