Screened Coulomb interaction in the maximally localized Wannier basis

Abstract

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase approximation. The method is applied to the 3d transition metals and a perovskite (SrV O3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones. © 2008 The American Physical Society.