An unambiguous and robust formulation for Wannier localization
Materials Science
2023-05-18 v1 Numerical Analysis
Numerical Analysis
Computational Physics
Abstract
We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and systematically adaptable to schemes computing localized Wannier functions. Existing definitions do not satisfy all these desiderata, partly because they depend on an "orbital center"-an ill-defined concept under PBCs. Based on this theoretical development, we showcase a robust and efficient (10x-70x fewer iterations) localization scheme across a range of materials.
Cite
@article{arxiv.2305.09929,
title = {An unambiguous and robust formulation for Wannier localization},
author = {Kangbo Li and Hsin-Yu Ko and Robert A. DiStasio and Anil Damle},
journal= {arXiv preprint arXiv:2305.09929},
year = {2023}
}
Comments
11 pages, 6 figures