期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 18, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4872255
关键词
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资金
- National Science Foundation (NSF) [DMR-1005651]
- (U.S.) Department of Energy (DOE) [DE-FG02-97ER25308]
- Engineering and Physical Sciences Research Council (U.K.) (EPSRC(GB)) of the UK
- DOE [DE-FG02-08ER46496]
- EPSRC [EP/F032773/1, EP/J017639/1, EP/K014560/1] Funding Source: UKRI
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1005651] Funding Source: National Science Foundation
- Engineering and Physical Sciences Research Council [EP/F032773/1, EP/K014560/1, EP/J017639/1] Funding Source: researchfish
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble. (C) 2014 AIP Publishing LLC.
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