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 |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.3247288 |