期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 5, 期 4, 页码 798-807出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct8005634
关键词
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资金
- FAPESP
- CNPq
- U.S. National Science Foundation [DMR-0325553]
The Lieb-Oxford bound is a constraint upon approximate exchange-correlation functionals. We explore a nonempirical tightening of that bound in both universal and electron number-dependent form. The test functional is PBE. Regarding both atomization energies (slightly worsened) and bond lengths (slightly improved), we find the PBE functional to be remarkably insensitive to the value of the Lieb-Oxford bound. This both rationalizes the use of the original Lieb-Oxford constant in PBE and suggests that enhancement factors more sensitive to sharpened constraints await discovery.
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