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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

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.
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  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 98; Journal Issue: 3; Journal ID: ISSN 2469-9950
American Physical Society (APS)
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)
Country of Publication:
United States
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Density Functional Theory; Noncollinear Magnetism; Hubbard Model; magnetic texture; magnetism; molecular magnetism
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1461722