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
Faculty of Sciences. Physics

article

2001
Lancaster, Pa
, 2001

Physics

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

63(2001)
:6
, p. 1-9

1094-1622

1050-2947

062501

000169134800026

E-only publicatie

English (eng)

University of Antwerp

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.

https://repository.uantwerpen.be/docman/irua/bb0263/4655.pdf

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