Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap (Articolo in rivista)

Type

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

Label

• Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap (Articolo in rivista) (literal)

Anno

• 2007-01-01T00:00:00+01:00 (literal)

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

• 10.1063/1.2735300 (literal)

Alternative label

• E. Fabiano ; F. Della Sala (2007)
  Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap
  in The Journal of chemical physics
  (literal)

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

• E. Fabiano ; F. Della Sala (literal)

Pagina inizio

• 214102 (literal)

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

• http://dx.doi.org/10.1063/1.2735300 (literal)

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

• 126 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Note

• ISI Web of Science (WOS) (literal)
• Scopus (literal)

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

• National Nanotechnology Laboratory of INFM-CNR, Distretto Tecnologico, Università del Salento, Via per Arnesano, I-73100 Lecce, Italy (literal)

Titolo

• Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap (literal)

Abstract

• A local Kohn-Sham (KS) exchange-correlation potential is derived by localizing the second-order self-energy operator, using approximations to the linear response Sham-Schlüter equation. Thanks to the use of the resolution-of-identity technique for the calculation of the self-energy matrix elements, the method is very efficient and can be applied to large systems. The authors investigate the KS energy gaps and lowest excitation energies of atoms and small- and medium-size molecules. Reference KS energy gaps (from accurate densities) of atoms and small molecules can be reproduced with great accuracy. For larger systems they found that the KS energy gap is smaller than the one obtained from the local-density approximation, showing the importance of an ab initio correlation in the Kohn-Sham potential. (literal)

Autore CNR

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

Insieme di parole chiave

• Parole chiave di "Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap" (Insieme di parole chiave)

Incoming links:

Autore CNR di

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

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

• ?The ?Journal of chemical physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap" (Insieme di parole chiave)