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

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.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  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)
  3. (United States)
Publication Date:
OSTI Identifier:
22415399
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; ATOMS; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; GASES; TESTING