(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer

Ullrich, Carsten A.

doi:10.1103/PhysRevA.100.012516

Title: (Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer

Journal Article · 25 July 2019 · Physical Review A

DOI: https://doi.org/10.1103/PhysRevA.100.012516 · OSTI ID:1545508

Ullrich, Carsten A. ^[1]

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

Based on the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin polarization (magnetization) of open-shell systems; the explicit form of the magnetization as a functional of the total density is, yet, unknown. In practice, open-shell systems are always treated with spin-DFT, where the basic variables are the spin densities. In this work, the relation between DFT and spin-DFT for open-shell systems is illustrated and the exact magnetization density functional is obtained for the half-filled Hubbard trimer. Errors arising from spin-restricted and -unrestricted exact-exchange Kohn-Sham calculations are analyzed and partially cured via the exact magnetization functional.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: SC0019109

OSTI ID:: 1545508

Alternate ID(s):: OSTI ID: 1545424

Journal Information:: Physical Review A, Vol. 100, Issue 1; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited By (2)

Exchange-correlation magnetic fields in spin-density-functional theory Pluhar, Edward A.; Ullrich, Carsten A. Physical Review B, Vol. 100, Issue 12 https://doi.org/10.1103/physrevb.100.125135	journal	September 2019
Exchange-correlation magnetic fields in spin-density-functional theory Pluhar, Edward A.; Ullrich, Carsten A. arXiv https://doi.org/10.48550/arxiv.1907.08724	text	January 2019