Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals

2023/06/05 by Cecilia Vona, S. Lübeck, Vona, Cecilia +7
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Magnetism in coordination complexes #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2306.02965

openalex publication_date 2023/06/05 · openalex created_date 2023/06/07 · openalex updated_date 2026/08/04

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.

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