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

doi:10.1016/S0009-2614(01)00761-8

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

Chemistry (Twin Cities)

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29 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 language	English (US)
Pages (from-to)	207-212
Number of pages	6
Journal	Chemical Physics Letters
Volume	344
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00761-8
State	Published - 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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AU - Schimmelpfennig, Bernd

AU - Maron, Laurent

AU - Wahlgren, Ulf

AU - Willetts, Andrew

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

Abstract

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