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.

Autore Pugliese

• Fabiano Eduardo

Tutti gli autori

• E. Fabiano; L. A. Constantin

Titolo volume/Rivista

Physical review. A

Anno di pubblicazione

2013

ISSN

1050-2947

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

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Numero di citazioni Scopus

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Settori ERC

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Codici ASJC

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