| Autor: |
Vona, Cecilia, Lubeck, Sven, Kleine, Hannah, Gulans, Andris, Draxl, Claudia |
| Rok vydání: |
2023 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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