Exchange-correlation magnetic fields in spin-density-functional theory

Pluhar, III, Edward A.; Ullrich, Carsten A.

doi:10.1103/PhysRevB.100.125135

Title: Exchange-correlation magnetic fields in spin-density-functional theory

Journal Article · 16 September 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.125135 · OSTI ID:1561956

Pluhar, III, Edward A. ^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States)

In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. We obtain exact benchmark solutions for two electrons on four-site extended Hubbard lattices over a wide range of interaction strengths, and compare exact xc potentials and magnetic fields with approximations obtained from orbital-dependent xc functionals. Here, the xc magnetic fields turn out to play an increasingly important role as systems becomes more and more correlated and the electrons begin to localize; the effects of the xc torques, however, remain relatively minor. The approximate xc functionals perform overall quite well, but tend to favor symmetry-broken solutions for strong interactions.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Nuclear Physics (NP); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019109

OSTI ID:: 1561956

Journal Information:: Physical Review B, Vol. 100, Issue 12; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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