Communication: Testing and using the Lewin-Lieb bounds in density functional theory

Journal Article · Sun Dec 28 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4904448· OSTI ID:22415399

Feinblum, David V. ^[1]; Kenison, John ^[2]; Burke, Kieron ^[1]

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1. Department of Chemistry, University of California, Irvine, California 92697 (United States)
2. Department of Physics and Astronomy, University of California, Irvine, California 92697 (United States)

Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke’s atom, finding them usually less strict than the Lieb-Oxford bound. However, we also show that, if a generalized gradient approximation is to guarantee satisfaction of the new bounds for all densities, new restrictions on the exchange-correlation enhancement factor are implied.

• OSTI ID: 22415399
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
ATOMS
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
GASES
TESTING