Title
Force-<tex>$\partial V_{XC}/\partial r$</tex> associated with the exchange-correlation potential <tex>$V_{XC}(r)$</tex> in the neutral Ne atom Force-<tex>$\partial V_{XC}/\partial r$</tex> associated with the exchange-correlation potential <tex>$V_{XC}(r)$</tex> in the neutral Ne atom
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Muenchen ,
Subject
Physics
Source (journal)
Veroeffentlichungen der Kommission zur Erschliessung von Keilschrifttexten: Serie C / Bayerische Akademie der Wissenschaften. Philosophisch-Historische Klasse. Kommission zur Erschliessung von Keilschrifttexten. - Muenchen
Volume/pages
38(2005) :11 , p. 1705-1717
ISSN
0953-4075
ISI
000230631900014
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/e6534e/bf16204.pdf
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