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

• URL: http://arxiv.org/abs/2310.18321v1
• Date: Fri, 29 Sep 2023 14:05:00 GMT
• Title: Self-interaction correction schemes for non-collinear spin-density-functional theory
• Abstract summary: We show that the averaged-density SIC works well for improving ionization energies but fails to improve more subtle quantities. We investigate the exchange-correlation magnetic field produced by our extension of the Perdew-Zunger SIC.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• 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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