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Open Quantum Systems Decoherence Quantum Chemistry

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

arXiv
Authors: Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich

Year

2023

Paper ID

54296

Status

Preprint

Abstract Read

~2 min

Abstract Words

107

Citations

N/A

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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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2310.18321 [2] arXiv https://arxiv.org/abs/2310.18321 [3] Publisher https://arxiv.org/abs/2310.18321

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