Relevance of coordinate and particle-number scaling in density-functional theory (Articolo in rivista)

Type
Label
  • Relevance of coordinate and particle-number scaling in density-functional theory (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevA.87.012511 (literal)
Alternative label
  • E. Fabiano, L. A. Constantin (2013)
    Relevance of coordinate and particle-number scaling in density-functional theory
    in Physical review. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano, L. A. Constantin (literal)
Pagina inizio
  • 012511 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://link.aps.org/doi/10.1103/PhysRevA.87.012511 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 87 (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
  • Relevance of coordinate and particle-number scaling in density-functional theory (literal)
Abstract
  • We discuss a ?-dependent family of electronic density scalings of the form n?(r)=?3?+1 n(??r) in the context of density functional theory. In particular, we consider the following special cases: the Thomas-Fermi scaling (?=1/3 and ?>>1), which is crucial for the semiclassical theory of neutral atoms; the uniform-electron-gas scaling (?=-1/3 and ?>>1), that is important in the semiclassical theory of metallic clusters; the homogeneous density scaling (?=0) which can be related to the self-interaction problem in density functional theory when ?<=1; the fractional scaling (?=1 and ?<=1), that is important for atom and molecule fragmentation; and the strong-correlation scaling (?=-1 and ?>>1) that is important to describe the strong correlation limit. The results of our work provide evidence for the importance of this family of scalings in semiclassical and quantum theory of electronic systems, and indicate that these scaling properties must be considered as important constraints in the construction of new approximate density functionals. We also show, using the uniform-electron-gas scaling, that the curvature energy of metallic clusters is related to the second-order gradient expansion of kinetic and exchange-correlation energies. (literal)
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