title: Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment.
abstract: 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.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors.forename: Robin
authors.initials: R
authors.lastname: Haunschild
authors.forename: Mariana M
authors.initials: MM
authors.lastname: Odashima
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.forename: John P
authors.initials: JP
authors.lastname: Perdew
authors.forename: K
authors.initials: K
authors.lastname: Capelle