Symmetry-adapted Wannier functions in the maximal localization procedure

TL;DR

This paper introduces a method to construct symmetry-adapted Wannier functions within the maximally-localized Wannier function framework, incorporating symmetry constraints to produce functions aligned with the system's symmetry properties.

Contribution

It presents a novel procedure to generate symmetry-adapted Wannier functions by integrating symmetry constraints into the localization process, allowing for solutions that respect the system's symmetry.

Findings

Successfully applied to GaAs and Cu

Produces symmetry-respecting Wannier functions

Allows for non-global minima solutions

Abstract

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.} \textbf{65}, 035109 (2001)] is presented. In this scheme the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.