Abstract

We review the performance of the PBEint generalized gradient approximation functional (Fabiano et al., Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different well-established benchmarks for energetic and structural properties of molecular and solid-state systems as well as model systems and newly developed benchmark sets for dipole moments and metal-molecule interactions. We find that PBEint and hPBEint (with 16.67% Hartree-Fock exchange) yield the overall best performance, working well for most of the considered properties and systems and showing a balanced behavior for different problems. In particular, due to their well-balanced accuracy, they perform well for the description of hybrid metal-molecule interfaces.

Autore Pugliese

• Fabiano Eduardo , Della Sala Fabio

Tutti gli autori

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

Titolo volume/Rivista

International journal of quantum chemistry

Anno di pubblicazione

2013

ISSN

1097-461X

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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