Automatic Generation of Maximally Localized Wannier Functions via Optimized Projection Functions and Self-projections

Fuente: arXiv
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Autores principales: Tillack, Sebastian, Draxl, Claudia
Formato: Preprint
Publicado: 2025
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author Tillack, Sebastian
Draxl, Claudia
author_facet Tillack, Sebastian
Draxl, Claudia
contents We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its approximations by providing an exact expression for the gradient of the Wannier spread functional with respect to a single semi-unitary OPF matrix. Moreover, we demonstrate that the localization of the resulting Wannier functions (WFs) can be further improved by including projections on reasonably localized WFs, so-called self-projections.
format Preprint
id arxiv_https___arxiv_org_abs_2502_03213
institution arXiv
publishDate 2025
record_format arxiv
spellingShingle Automatic Generation of Maximally Localized Wannier Functions via Optimized Projection Functions and Self-projections
Tillack, Sebastian
Draxl, Claudia
Materials Science
We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its approximations by providing an exact expression for the gradient of the Wannier spread functional with respect to a single semi-unitary OPF matrix. Moreover, we demonstrate that the localization of the resulting Wannier functions (WFs) can be further improved by including projections on reasonably localized WFs, so-called self-projections.
title Automatic Generation of Maximally Localized Wannier Functions via Optimized Projection Functions and Self-projections
topic Materials Science
url https://arxiv.org/abs/2502.03213