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

Nicolas Tancogne-Dejean; Martin Lüders; Carsten A. Ullrich

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arXiv · 2310.18321

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

Nicolas Tancogne-Dejean·Martin Lüders·Carsten A. Ullrich

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Abstract

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 of the Perdew-Zunger SIC, showing that it is not aligned with the local total magnetization, thus producing an exchange-correlation torque.

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Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich. 2023-09-29. Self-interaction correction schemes for non-collinear spin-density-functional theory. https://arxiv.org/abs/2310.18321

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