(Spin)densityfunctional theory for openshell systems: Exact magnetization density functional for the halffilled Hubbard trimer
Abstract
Based on the HohenbergKohn theorem of densityfunctional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the groundstate density. This includes, in principle, the spin polarization (magnetization) of openshell systems; the explicit form of the magnetization as a functional of the total density is, yet, unknown. In practice, openshell systems are always treated with spinDFT, where the basic variables are the spin densities. In this work, the relation between DFT and spinDFT for openshell systems is illustrated and the exact magnetization density functional is obtained for the halffilled Hubbard trimer. Errors arising from spinrestricted and unrestricted exactexchange KohnSham 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 24699926
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; Densityfunctional theory; noncollinear magnetism; Hubbard model
Citation Formats
Ullrich, Carsten A. (Spin)densityfunctional theory for openshell systems: Exact magnetization density functional for the halffilled Hubbard trimer. United States: N. p., 2019.
Web. doi:10.1103/PhysRevA.100.012516.
Ullrich, Carsten A. (Spin)densityfunctional theory for openshell systems: Exact magnetization density functional for the halffilled Hubbard trimer. United States. doi:10.1103/PhysRevA.100.012516.
Ullrich, Carsten A. Thu .
"(Spin)densityfunctional theory for openshell systems: Exact magnetization density functional for the halffilled Hubbard trimer". United States. doi:10.1103/PhysRevA.100.012516. https://www.osti.gov/servlets/purl/1545508.
@article{osti_1545508,
title = {(Spin)densityfunctional theory for openshell systems: Exact magnetization density functional for the halffilled Hubbard trimer},
author = {Ullrich, Carsten A.},
abstractNote = {Based on the HohenbergKohn theorem of densityfunctional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the groundstate density. This includes, in principle, the spin polarization (magnetization) of openshell systems; the explicit form of the magnetization as a functional of the total density is, yet, unknown. In practice, openshell systems are always treated with spinDFT, where the basic variables are the spin densities. In this work, the relation between DFT and spinDFT for openshell systems is illustrated and the exact magnetization density functional is obtained for the halffilled Hubbard trimer. Errors arising from spinrestricted and unrestricted exactexchange KohnSham 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
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