Differential virial theorem in density-functional theory in terms of the Pauli potential for spherically symmetric electron densities: Illustrative example for the family of Be-like atomic ions

N. H. March, Á Nagy

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Abstract

The differential virial theorem relates the force -/V?/r associated with the one-body potential V (r) of density-functional theory to the Laplacian 2 n of the ground-state density n (r) and to a quantity zs (r) involving the kinetic energy density tensor tαβ (r). Having the concept of the Pauli potential VP (r), zs is derived for spherically symmetric ground-state densities n (r) in terms of the von Weizsäcker kinetic energy density and the first derivative of VP (r). zs is related solely to the gradient kinetic energy density tG (r) for Be-like atomic ions.

Original languageEnglish
Article number044501
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume78
Issue number4
DOIs
Publication statusPublished - Oct 6 2008

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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