Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals (Articolo in rivista)

Type

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

Label

• Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals (Articolo in rivista) (literal)

Anno

• 2013-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.88.125112 (literal)

Alternative label

• L. A. Constantin, E. Fabiano, F. Della Sala (2013)
  Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
  in Physical review. B, Condensed matter (Online)
  (literal)

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

• L. A. Constantin, E. Fabiano, F. Della Sala (literal)

Pagina inizio

• 125112 (literal)

Pagina fine

• 125122 (literal)

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

• http://link.aps.org/doi/10.1103/PhysRevB.88.125112 (literal)

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

• 88 (literal)

Rivista

• Physical review. B, Condensed matter (Rivista)

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

• 10 (literal)

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

• Center for Biomolecular Nanotechnologies (CBN) of the Italian Institute of Technology (IIT), Via Barsanti, I-73010 Arnesano, Italy National Nanotechnology Laboratory (NNL), Istituto di Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy (literal)

Titolo

• Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals (literal)

Abstract

• Using a reverse-engineering method, we construct a meta-generalized gradient approximation (meta-GGA) angle-averaged exchange-correlation (XC) hole model which has a general applicability. It satisfies known exact hole constraints and can exactly recover the exchange-correlation energy density of any reasonable meta-GGA exchange-correlation energy functional satisfying a minimal set of exact properties. The hole model is applied to several nonempirical meta-GGA functionals: the Tao-Perdew-Staroverov-Scuseria (TPSS), the revised TPSS (revTPSS), and the recently Balanced LOCalization (BLOC) meta-GGA [ L. A. Constantin, E. Fabiano and F. Della Sala J. Chem. Theory Comput. 9 2256 (2013)]. The empirical M06-L meta-GGA functional is also considered. Real-space analyses of atoms and ions as well as wave-vector analyses of jellium surface energies show that the meta-GGA hole models, in particular the BLOC one, are very realistic and can reproduce many features of benchmark XC holes. In addition, the BLOC hole model can be used to estimate with good accuracy the Coulomb hole radius of small atoms and ions. Thus, the proposed meta-GGA hole models provide a valuable tool to validate in detail existing meta-GGA functionals, and can be further used in the development of density functional theory methods beyond the semilocal level of theory. (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

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

Insieme di parole chiave

• Keywords of "Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals" (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

• Physical review. B, Condensed matter (Rivista)

Insieme di parole chiave di

• Keywords of "Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals" (Insieme di parole chiave)