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Title: (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:
 [1]
  1. 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. doi: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. doi: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}
}

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