Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form (Articolo in rivista)

Type
Label
  • Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/qua.24042 (literal)
Alternative label
  • E. Fabiano, L. A. Constantin, F. Della Sala (2013)
    Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
    in International journal of quantum chemistry (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano, L. A. Constantin, F. Della Sala (literal)
Pagina inizio
  • 673 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://onlinelibrary.wiley.com/doi/10.1002/qua.24042/full (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 113 (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, Via Barsanti, I-73010 Arnesano, Italy (literal)
Titolo
  • Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form (literal)
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. (literal)
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