Self-interaction correction schemes for non-collinear spin-density-functional theory

We extend some of the well-established self-interaction correction (SIC) schemes of density-functional theory—the Perdew–Zunger SIC and the average-density SIC—to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic clusters in combi...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 159; no. 22
Main Authors Tancogne-Dejean, Nicolas, Lüders, Martin, Ullrich, Carsten A.
Format Journal Article
LanguageEnglish
Published United States 14.12.2023
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Summary:We extend some of the well-established self-interaction correction (SIC) schemes of density-functional theory—the Perdew–Zunger SIC and the average-density SIC—to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic clusters in combination with the widely used local spin-density approximation. As expected from the collinear SIC, we show that the averaged-density SIC works well for improving ionization energies but fails to improve more subtle quantities like the dipole moments of polar molecules. We investigate the exchange-correlation magnetic field produced by our extension of the Perdew–Zunger SIC, showing that it is not aligned with the local total magnetization, thus producing an exchange-correlation torque.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0179087