Title




r and pspace 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 closedshell atomic ions
 
Author




 
Abstract




As a step towards constructing nonlocal energy density functionals, the leading term in the socalled 1/Z expansion for closedshell 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 groundstate electron density while rho (s)(r) is the sstate (l = 0) contribution to rho (r). Here, the kineticenergy 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 sstate 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) tenelectron 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 rspace 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. 
 
Language




English
 
Source (journal)




Physical review : A : atomic, molecular and optical physics.  Lancaster, Pa, 1990  2015
 
Publication




Lancaster, Pa
:
2001
 
ISSN




10941622
[online]
10502947
[print]
 
DOI




10.1103/PHYSREVA.63.062501
 
Volume/pages




63
:6
(2001)
, p. 19
 
Article Reference




062501
 
ISI




000169134800026
 
Medium




Eonly publicatie
 
Full text (Publisher's DOI)




 
Full text (open access)




 
