Self-interaction correction schemes for non-collinear spin-density-functional theory
Nicolas Tancogne-Dejean; Martin Lüders; Carsten A. Ullrich · 2023 · arXiv
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Abstract (excerpt)
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory 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
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Metadata source: arXiv