Spin-orbit coupling within a two-component density functional theory approach: Theory, implementation and first applications

Laura Gagliardi, Bernd Schimmelpfennig, Laurent Maron, Ulf Wahlgren, Andrew Willetts

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

An implementation of spin-orbit coupling within a two-component generalization of the density functional code MAGIC is described. The spin-orbit operator is represented in the effective one-electron mean-field approximation and included into the Fock matrix within an iterative self-consistent scheme. First tests have been carried out for the spin-orbit splitting of several atoms. The spin-orbit effect on the bond distance and harmonic frequency of some diatomics has also been determined. This scheme allows to include spin-orbit in a simple way and can be efficiently used to treat large systems.

Original languageEnglish (US)
Pages (from-to)207-212
Number of pages6
JournalChemical Physics Letters
Volume344
Issue number1-2
DOIs
StatePublished - Aug 17 2001

Bibliographical note

Funding Information:
This work was partially supported by Ministero dell'Università e della Ricerca Scientifica, (MURST), and the Swedish Natural Science Research council (NFR). L.G. thanks Professor Nicholas C. Handy for useful discussion during her stay in Cambridge.

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