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Title: Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer

Abstract

Here, a class of orbital-dependent exchange-correlation potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential formalism for the exact exchange potential—generalized to the noncollinear case—correlation effects are added via a self-consistent procedure inspired by the Singwi-Tosi-Land-Sjölander method. The orbital-dependent exchange-correlation potentials are applied to the Hubbard dimer in uniform and noncollinear magnetic fields and compared to exact diagonalization and to the Bethe-ansatz local spin-density approximation. The Singwi-Tosi-Land-Sjölander method gives the overall best performance for total energies, densities, and magnetizations, particularly in the weakly to moderately correlated regime.

Authors:
ORCiD logo [1]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Research Corp. for Science Advancement (RCSA), Tucson, AZ (United States)
OSTI Identifier:
1461753
Alternate Identifier(s):
OSTI ID: 1461722
Grant/Contract Number:  
FG02-05ER46213
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 3; 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; magnetic texture; magnetism; molecular magnetism

Citation Formats

Ullrich, Carsten A. Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.035140.
Ullrich, Carsten A. Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer. United States. doi:10.1103/PhysRevB.98.035140.
Ullrich, Carsten A. Thu . "Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer". United States. doi:10.1103/PhysRevB.98.035140. https://www.osti.gov/servlets/purl/1461753.
@article{osti_1461753,
title = {Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer},
author = {Ullrich, Carsten A.},
abstractNote = {Here, a class of orbital-dependent exchange-correlation potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential formalism for the exact exchange potential—generalized to the noncollinear case—correlation effects are added via a self-consistent procedure inspired by the Singwi-Tosi-Land-Sjölander method. The orbital-dependent exchange-correlation potentials are applied to the Hubbard dimer in uniform and noncollinear magnetic fields and compared to exact diagonalization and to the Bethe-ansatz local spin-density approximation. The Singwi-Tosi-Land-Sjölander method gives the overall best performance for total energies, densities, and magnetizations, particularly in the weakly to moderately correlated regime.},
doi = {10.1103/PhysRevB.98.035140},
journal = {Physical Review B},
number = 3,
volume = 98,
place = {United States},
year = {2018},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
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Citation Metrics:
Cited by: 6 works
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Figures / Tables:

FIG. 1 FIG. 1: Schematic representation of the sSTLS self-consistent construction of the xc kernel. The numbers next to the arrows refer to equations in the text.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.