Maximally localized Wannier functions within the (L)APW+LO method

TL;DR

This paper introduces a robust algorithm for computing maximally localized Wannier functions automatically from local orbitals within the (L)APW+LO method, applicable to diverse materials with high accuracy.

Contribution

It presents a new method that eliminates the need for initial guess input in Wannier function computation within the (L)APW+LO framework.

Findings

Achieves meV accuracy in electronic energy interpolation

Successfully applied to metals, semiconductors, and complex interfaces

Calculates effective masses and band structures with high precision

Abstract

We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which are fundamental building blocks of the basis set within (linearized) augmented planewave methods. Our approach is applied to a vast variety of materials such as metals, bulk and low-dimensional semiconductors, and complex inorganic-organic hybrid interfaces. For the interpolation of electronic single-particle energies, an accuracy in the meV range can be easily achieved. We exemplify the capabilities of our method by the calculation of the joint density of states in aluminum, (generalized) Kohn-Sham and quasi-particle band structures in various semiconductors, and the electronic structure of $\beta$-Ga$_2$O$_3$, including electron and hole effective masses.