Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor (Articolo in rivista)

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  • Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct200510s (literal)
Alternative label
  • E. Fabiano, L. A. Constantin, F. Della Sala (2011)
    Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor
    in Journal of chemical theory and computation (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano, L. A. Constantin, F. Della Sala (literal)
Pagina inizio
  • 3548 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 7 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, I-73010 Arnesano, Italy (literal)
Titolo
  • Two-dimensional scan of the performance of generalized gradient approximations with Perdew-Burke-Ernzerhof-like enhancement factor (literal)
Abstract
  • We assess the performance of the whole class of functionals defined by the Perdew-Burke-Ernzerhof (PBE) exchange-correlation enhancement factor, by performing a two-dimensional scan of the ? and ? parameters (keeping ? fixed by the recovery of the local density approximation linear response). We consider molecular (atomization energies, bond lengths, and vibrational frequencies), intermolecular (hydrogen-bond and dipole interactions), and solid-state (lattice constant and cohesive energies) properties. We find, for the energetical properties, a whole family of functionals (with ? and ? interrelated) giving very similar results and the best accuracy. Overall, we find that the original PBE and the recently proposed APBE functional [Phys. Rev. Lett.2011, 106, 186406], based on the asymptotic expansion of the semiclassical neutral atom, give the highest global accuracy, with a definite superior performance of the latter for all of the molecular properties. (literal)
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