Automated construction of maximally localized Wannier functions: Optimized projection functions method

TL;DR

This paper introduces an optimized projection functions method that constructs maximally localized Wannier functions without the need for initial guesses, improving the practicality of electronic structure analyses.

Contribution

The paper presents a novel approach using optimized projection functions to generate Wannier functions without prior guesswork, enhancing existing methods.

Findings

Successfully applied to realistic examples

Eliminates the need for initial guess functions

Improves efficiency of Wannier function construction

Abstract

Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based on the method of Marzari and Vanderbilt. One of the practical difficulties of this method is guessing functions (initial projections) that approximate the final Wannier functions. Here we present an approach based on optimized projection functions that can construct maximally localized Wannier functions without a guess. We describe and demonstrate this approach on several realistic examples.