Selectively localized Wannier functions

Abstract

The authors extend the theory of maximally localized Wannier functions, first developed by Marzari and Vanderbilt, by permitting the localizing objective function to be restricted to a chosen subset of orbitals, and the centers of the Wannier functions to be constrained to a chosen location. This is a very useful extension, particularly for implementations of DFT plus dynamical mean-field theory. Here, the method is demonstrated on GaAs, SrMnO${}_{3}$, and Co.