Title
r- and p-space electron densities and related kinetic and exchange energies in terms of s states alone for the leading term in the 1/Z expansion for nonrelativistic closed-shell 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
63(2001) :6 , p. 1-9
ISSN
1094-1622
1050-2947
Article Reference
062501
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
As a step towards constructing nonlocal energy density functionals, the leading term in the so-called 1/Z expansion for closed-shell atomic ions is the focus here. This term is characterized by the properties of the bare Coulomb potential (-Ze(2)/r), and for an arbitrary number of closed shells it is known that partial derivative rho (r)partial derivativer = -(2Z/a(0))rho (s)(r), where rho (r) is the ground-state electron density while rho (s)(r) is the s-state (l = 0) contribution to rho (r). Here, the kinetic-energy density t(r) is also derived as a double integral in terms of rho (s)(r) and Z. Although the exchange energy density epsilon (x)(r) is more complex than t(r), a proof is given that. in the Coulomb limit system, epsilon (x) is indeed also determined by s-state properties alone. The same is shown to be true for the momentum density n(p). which here is obtained explicitly for an arbitrary number of closed shells. Finally, numerical results are presented that include (a) ten-electron atomic ions (K+L shells), (b) the limit as the number of closed shells tends to infinity, where an appeal is made to the analytical r-space study of Heilmann and Lieb [Phys. Rev. A 52, 3628 (1995)], and (c) momentum density and Compton line shape for an arbitrary number of closed shells.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/bb0263/4655.pdf
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