期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4904448
关键词
-
资金
- NSF [CHE-1112442]
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. (c) 2014 AIP Publishing LLC.
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