Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals (Articolo in rivista)

Type

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

Label

• Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals (Articolo in rivista) (literal)

Anno

• 2015-01-01T00:00:00+01:00 (literal)

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

• 10.1103/PhysRevB.91.035126 (literal)

Alternative label

• F. Della Sala, E. Fabiano, L. A. Constantin (2015)
  Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
  in Physical review. B, Solid state; APS, American physical society, College Park, MD (Stati Uniti d'America)
  (literal)

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

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

Pagina inizio

• 035126 (literal)

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

• http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.035126 (literal)

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

• 91 (literal)

Rivista

• Physical review. B, Solid state (Rivista)

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

• 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

• Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals (literal)

Abstract

• We show that the Kohn-Sham positive-definite kinetic energy (KE) density significantly differs from the von Weizsäcker (VW) one at the nuclear cusp as well as in the asymptotic region. At the nuclear cusp, the VW functional is shown to be linear, and the contribution of p-type orbitals to the KE density is theoretically derived and numerically demonstrated in the limit of infinite nuclear charge as well in the semiclassical limit of neutral large atoms. In the latter case, it reaches 12% of the KE density. In the asymptotic region we find new exact constraints for meta-generalized gradient approximation (meta-GGA) exchange functionals: with an exchange enhancement factor proportional to ?--?, where ? is the common meta-GGA ingredient, both the exchange energy density and the potential are proportional to the exact ones. In addition, this describes exactly the large-gradient limit of quasi-two-dimensional systems. (literal)

Editore

• APS, American physical society (Editore)

Prodotto di

• Sviluppo di metodi della teoria del funzionale densità (MD.P06.034.002) (Modulo)

Autore CNR

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

Insieme di parole chiave

• Keywords of "Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density 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 (MD.P06.034.002) (Modulo)

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

• Physical review. B, Solid state (Rivista)

Editore di

• APS, American physical society (Editore)

Insieme di parole chiave di

• Keywords of "Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals" (Insieme di parole chiave)