(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer
Abstract
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.
- Authors:
-
- 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), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1545508
- Alternate Identifier(s):
- OSTI ID: 1545424
- Grant/Contract Number:
- SC0019109
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review A
- Additional Journal Information:
- Journal Volume: 100; Journal Issue: 1; Journal ID: ISSN 2469-9926
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; Density-functional theory; noncollinear magnetism; Hubbard model
Citation Formats
Ullrich, Carsten A. (Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer. United States: N. p., 2019.
Web. doi:10.1103/PhysRevA.100.012516.
Ullrich, Carsten A. (Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer. United States. https://doi.org/10.1103/PhysRevA.100.012516
Ullrich, Carsten A. Thu .
"(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer". United States. https://doi.org/10.1103/PhysRevA.100.012516. https://www.osti.gov/servlets/purl/1545508.
@article{osti_1545508,
title = {(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer},
author = {Ullrich, Carsten A.},
abstractNote = {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.},
doi = {10.1103/PhysRevA.100.012516},
journal = {Physical Review A},
number = 1,
volume = 100,
place = {United States},
year = {2019},
month = {7}
}
Web of Science
Figures / Tables:

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Works referencing / citing this record:
Exchange-correlation magnetic fields in spin-density-functional theory
journal, September 2019
- Pluhar, Edward A.; Ullrich, Carsten A.
- Physical Review B, Vol. 100, Issue 12
Exchange-correlation magnetic fields in spin-density-functional theory
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Figures / Tables found in this record: