Local hybrids as a perturbation to global hybrid functionals

We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fract...

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Veröffentlicht in:The Journal of chemical physics 2009-10, Vol.131 (15), p.154112-154112-8
Hauptverfasser: Haunschild, Robin, Janesko, Benjamin G., Scuseria, Gustavo E.
Format: Artikel
Sprache:eng
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Zusammenfassung:We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fraction of nonlocal exchange, plus additional nonlocal exchange contributions near nuclei. These functionals predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3247288