Construction of Maximally Localized Wannier Functions

TL;DR

This paper introduces a straightforward method for constructing maximally localized Wannier functions through a three-step process, applicable to various potentials and band structures, without additional minimization.

Contribution

It presents a novel, efficient approach to generate maximally localized Wannier functions directly from trial functions and band projection, simplifying previous methods.

Findings

Method works for simple and composite bands

Applicable to random potentials without supercells

Produces maximally localized Wannier functions without further minimization

Abstract

We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin method. Our method is capable of producing maximally localized Wannier functions without further minimization, and it can be applied straightforwardly to random potentials without using supercells. The effectiveness of our method is demonstrated for both simple bands and composite bands.