(Spin-)density-functional theory for open-shell systems: Exact magnetization density functional for the half-filled Hubbard trimer
- 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.
- Research Organization:
- Univ. of Missouri, Columbia, MO (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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
Web of Science
Exchange-correlation magnetic fields in spin-density-functional theory
|
journal | September 2019 |
Exchange-correlation magnetic fields in spin-density-functional theory | text | January 2019 |
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