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

Ullrich, Carsten A.

doi:10.1103/PhysRevB.98.035140

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

Journal Article · Thu Jul 26 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.035140· OSTI ID:1461753

^[1]

Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Research Corp. for Science Advancement (RCSA), Tucson, AZ (United States)

Grant/Contract Number:: FG02-05ER46213

OSTI ID:: 1461753

Alternate ID(s):: OSTI ID: 1461722

Journal Information:: Physical Review B, Vol. 98, Issue 3; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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