Title
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 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
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
Volume/pages
78(2008) :4 , p. 044501,1-044501,4
ISSN
1094-1622
1050-2947
ISI
000260574100174
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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 2n of the ground-state density n(r) and to a quantity zs(r) involving the kinetic energy density tensor t(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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/4e5635/8b1f9901.pdf
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