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)
Veroeffentlichungen der Kommission zur Erschliessung von Keilschrifttexten: Serie C / Bayerische Akademie der Wissenschaften. Philosophisch-Historische Klasse. Kommission zur Erschliessung von Keilschrifttexten. - Muenchen
Publication
Muenchen : 2005
ISSN
0953-4075
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