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.

Autore Pugliese

• Fabiano Eduardo , Della Sala Fabio

Tutti gli autori

• E. Fabiano; L. A. Constantin; F. Della Sala

Titolo volume/Rivista

Journal of chemical theory and computation

Anno di pubblicazione

2011

ISSN

1549-9626

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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