Publication
Title
Force-$\partial V_{XC}/\partial r$ associated with the exchange-correlation potential $V_{XC}(r)$ in the neutral Ne atom
Author
Abstract
 Following an electrostatic interpretation of the force F-xc = -partial derivative V-xc/partial derivative r associated with the exchange-correlation potential V-xc(r), we present both analytical and numerical results for F-xc(r) in the Ne atom..The basic input is an existing quantum Monte Carlo (QMC) calculation of the ground-state electron density rho (r) in this atom. The analytic form of a partial derivative(xc)/partial derivative r is in terms of the number of electrons Q(r) enclosed in a sphere of radius r centred on the nucleus, plus two phases needed to characterize the radial wavefunctions of density functional theory. Eigenvalue equations are presented for these phases, and used numerically. A brief discussion is added on the result of replacing the QMC ground-state density by its Hartree-Fock counterpart.
Language
English
Source (journal)
Journal of physics: B : atomic molecular and optical physics / Institute of Physics [London]; American Institute of Physics. - Bristol, 1988, currens
Publication
Bristol : IOP Publishing , 2005
ISSN
0953-4075 [print]
1361-6455 [online]
Volume/pages
38 :11 (2005) , p. 1705-1717
ISI
000230631900014
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address