Approximate scaling properties of the density functional theory Tc for atoms

Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neu...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 125; no. 17; p. 174109
Main Authors Liu, Shubin, Morrison, Robert C, Parr, Robert G
Format Journal Article
LanguageEnglish
Published United States 07.11.2006
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Summary:Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neutral atoms up to Z=18 and the four-electron Be-like cationic species. A model is given that describes these findings, involving a density encoding the cusp information and an effective potential going like r(-4/3).
ISSN:0021-9606
DOI:10.1063/1.2378769