Relevance of coordinate and particle-number scaling in density-functional theory

Eduardo Fabiano and Lucian A. Constantin
Phys. Rev. A 87, 012511 – Published 25 January 2013

Abstract

We discuss a β-dependent family of electronic density scalings of the form nλ(r)=λ3β+1n(λβr) in the context of density functional theory. In particular, we consider the following special cases: the Thomas-Fermi scaling (β=1/3 and λ1), which is crucial for the semiclassical theory of neutral atoms; the uniform-electron-gas scaling (β=1/3 and λ1), that is important in the semiclassical theory of metallic clusters; the homogeneous density scaling (β=0) which can be related to the self-interaction problem in density functional theory when λ1; the fractional scaling (β=1 and λ1), that is important for atom and molecule fragmentation; and the strong-correlation scaling (β=1 and λ1) 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.

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  • Received 31 October 2012

DOI:https://doi.org/10.1103/PhysRevA.87.012511

©2013 American Physical Society

Authors & Affiliations

Eduardo Fabiano1 and Lucian A. Constantin2

  • 1National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy
  • 2Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, Via Barsanti, I-73010 Arnesano, Italy

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Vol. 87, Iss. 1 — January 2013

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