Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment

The Journal of Chemical Physics
Robin HaunschildK Capelle

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.

References

Dec 15, 1996·Physical Review. B, Condensed Matter·P S Svendsen, von Barth U
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Mar 3, 2005·The Journal of Chemical Physics·Axel D Becke
Mar 11, 2006·The Journal of Chemical Physics·Paula Mori-SánchezWeitao Yang
Aug 11, 2007·The Journal of Chemical Physics·Mariana M Odashima, K Capelle
Jul 8, 2008·The Journal of Chemical Physics·Benjamin G Janesko, Gustavo E Scuseria
Jun 13, 2009·Physical Review Letters·E RäsänenC R Proetto
Aug 8, 2009·Physical Review Letters·John P PerdewJianwei Sun
Apr 14, 2009·Journal of Chemical Theory and Computation·Mariana M OdashimaS B Trickey

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Citations

Dec 20, 2012·The Journal of Chemical Physics·Robin HaunschildGustavo E Scuseria
Nov 28, 2012·The Journal of Chemical Physics·Lucian A ConstantinFabio Della Sala
Dec 20, 2012·The Journal of Chemical Physics·Benjamin G Janesko
May 17, 2014·The Journal of Chemical Physics·Axel D Becke
Jul 24, 2014·The Journal of Chemical Physics·Benjamin G JaneskoMichael J Frisch
Oct 17, 2015·The Journal of Chemical Physics·Jana Pavlíková PřecechtělováMatthias Ernzerhof
Jul 20, 2016·Journal of Chemical Theory and Computation·Sascha KlawohnMartin Kaupp
Sep 3, 2016·The Journal of Chemical Physics·Lucian A ConstantinFabio Della Sala
Apr 1, 2017·Journal of Chemical Theory and Computation·Emil Proynov, Benjamin G Janesko
Jun 24, 2020·The Journal of Chemical Physics·Andre Laestadius, Fabian M Faulstich
Jun 2, 2021·Chemical Society Reviews·Benjamin G Janesko
Sep 11, 2012·Journal of Chemical Theory and Computation·André MirtschinkPaola Gori-Giorgi
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Nov 18, 2015·Journal of Chemical Theory and Computation·Eduardo FabianoFabio Della Sala

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Methods Mentioned

BETA
two hybrid

Software Mentioned

LSDA
TPSS
GAUSSIAN
TPSS MGGA
MGGA

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