Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Materials Science
2023-06-06 v1
Abstract
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic calculation are employed as a new basis for the spin-orbit-coupled problem, we introduce a rich set of local orbitals as additional basis functions. Also relativistic local orbitals can be used. The method is implemented in the all-electron full-potential code \exciting. We show that, for materials with strong SOC effects, this approach can reduce the overall basis-set size and thus computational costs tremendously.
Keywords
Cite
@article{arxiv.2306.02965,
title = {Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals},
author = {Cecilia Vona and Sven Lubeck and Hannah Kleine and Andris Gulans and Claudia Draxl},
journal= {arXiv preprint arXiv:2306.02965},
year = {2023}
}