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

Abstract

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.

Authors:
 [1]; ORCiD logo [1]
  1. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Nuclear Physics (NP); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1561956
Grant/Contract Number:  
SC0019109
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 12; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; density-functional theory; noncollinear magnetism; Hubbard model

Citation Formats

Pluhar, III, Edward A., and Ullrich, Carsten A. Exchange-correlation magnetic fields in spin-density-functional theory. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.125135.
Pluhar, III, Edward A., & Ullrich, Carsten A. Exchange-correlation magnetic fields in spin-density-functional theory. United States. https://doi.org/10.1103/PhysRevB.100.125135
Pluhar, III, Edward A., and Ullrich, Carsten A. Mon . "Exchange-correlation magnetic fields in spin-density-functional theory". United States. https://doi.org/10.1103/PhysRevB.100.125135. https://www.osti.gov/servlets/purl/1561956.
@article{osti_1561956,
title = {Exchange-correlation magnetic fields in spin-density-functional theory},
author = {Pluhar, III, Edward A. and Ullrich, Carsten A.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.100.125135},
journal = {Physical Review B},
number = 12,
volume = 100,
place = {United States},
year = {2019},
month = {9}
}

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