Browsing by Author "Odashima, Mariana M."

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    Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment
    (American Institute of Physics, 2012) Haunschild, Robin; Odashima, Mariana M.; Scuseria, Gustavo E.; Perdew, John P.; Capelle, K.
    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.