期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 18, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4712017
关键词
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资金
- National Science Foundation [CHE-0807194, CHE-1110884, DMR-0854769]
- Welch Foundation [C-0036]
- Los Alamos National Labs [81277-001-10]
- Deutsche Forschungsgemeinschaft (DFG) [HA 57112-1]
- Louisiana Board of Regents [EPS-1003897]
- FAPESP
- CNPq
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1110884] Funding Source: National Science Foundation
In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that satisfies a Lieb-Oxford bound on the correlation energy, without empirical parameters and even without additional theoretical parameters. However, they were only able to test a size-inconsistent version of it that employs total energies. Here, we show that their alternative size-consistent form that employs energy densities, when combined with exact or semilocal exchange, is a local hybrid (lh) functional. We test several variants of this nonempirical OC-lh functional on standard molecular test sets. Although no variant yields enthalpies of formation with the accuracy of the semilocal Tao-Perdew-Staroverov-Scuseria (TPSS) exchange-correlation, OC-lh correlation with exact exchange yields rather accurate energy barriers for chemical reactions. Our purpose here is not to advocate for a new density functional, but to explore a previously published idea. We also discuss the importance of near-self-consistency for fully nonlocal functionals. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4712017]
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