On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.4730748 (literal)

Alternative label

• S. Laricchia, E. Fabiano, F. Della Sala (2012)
  On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies
  in Journal of chemical physics online
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• S. Laricchia, E. Fabiano, F. Della Sala (literal)

Pagina inizio

• 014102 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://dx.doi.org/10.1063/1.4730748 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 137 (literal)

Rivista

• Journal of chemical physics online (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE), Italy National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, 73100 Lecce, Italy (literal)

Titolo

• On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies (literal)

Abstract

• We analyze the accuracy of the frozen density embedding (FDE) method, with hybrid and orbital-dependent exchange-correlation functionals, for the calculation of the total interaction energies of weakly interacting systems. Our investigation is motivated by the fact that these approaches require, in addition to the non-additive kinetic energy approximation, also approximate non-additive exact-exchange energies. Despite this further approximation, we find that the hybrid/orbital-dependent FDE approaches can reproduce the total energies with the same accuracy (about 1 mHa) as the one of conventional semi-local functionals. In many cases, thanks to error cancellation effects, hybrid/orbital-dependent approaches yield even the smallest error. A detailed energy-decomposition investigation is presented. Finally, the Becke-exchange functional is found to reproduce accurately the non-additive exact-exchange energies also for non-equilibrium geometries. These performances are rationalized in terms of a reduced-gradient decomposition of the non-additive exchange energy. (literal)

Prodotto di

• Sviluppo di metodi della teoria del funzionale densità per lo studio di interfacce metallo-organiche (MD.P06.034.001) (Modulo)

Autore CNR

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Insieme di parole chiave

• Keywords of "On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Prodotto

• Sviluppo di metodi della teoria del funzionale densità per lo studio di interfacce metallo-organiche (MD.P06.034.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of chemical physics online (Rivista)

Insieme di parole chiave di

• Keywords of "On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies" (Insieme di parole chiave)