Constructing semilocal approximations for noncollinear spin density functional 
theory featuring exchange-correlation torques

Tancogne-Dejean, N.; Rubio, A.; Ullrich, C. A.

doi:10.1103/PhysRevB.107.165111

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Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques

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Tancogne-Dejean, N.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
European Theoretical Spectroscopy Facility (ETSF);

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Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Nano-Bio Spectroscopy Group, Universidad del Paìs Vasco UPV/EHU;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;

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https://arxiv.org/abs/2208.07729
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https://doi.org/10.1103/PhysRevB.107.165111
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PhysRevB.107.165111.pdf
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Citation

Tancogne-Dejean, N., Rubio, A., & Ullrich, C. A. (2023). Constructing semilocal approximations for noncollinear spin density functional theory featuring exchange-correlation torques. Physical Review B, 107(16): 165111. doi:10.1103/PhysRevB.107.165111.

Cite as: https://hdl.handle.net/21.11116/0000-000A-DDA5-3

Abstract

We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, is U(1) and SU(2) gauge invariant, and gives rise to nonvanishing exchange-correlation torques. Testing the functional for frustrated antiferromagnetic chromium clusters, the exchange part is shown to perform favorably compared with the far more expensive Slater and optimized effective potentials, and a delicate interplay between exchange and correlation torques is uncovered.