Publication
Title
Electrostatic interpretation of the force $-\partial V_{xc}/\partial r$ connected with the exchange-correlation potential : direct relation to single-particle kinetic energy density in Be-atom
Author
Abstract
 In a recent study by one of us [Phys. Rev. A 65 (2002) 034501], an electrostatic interpretation has been proposed for the force -partial derivativeV(xc)/partial derivativer associated with the exchange-correlation potential energy V-xc(r) in a spherical atom such as Be or Ne. Here, this proposal is employed to relate -partial derivativeV(xc)/partial derivativer directly to (a) the exact ground-state density rho(r) (e.g., from diffraction experiments or quantum Monte Carlo simulation) and its low-order derivatives, and (b) the single-particle kinetic energy density t(s)(r), calculated again from the exact p(r), for the example of the Be-atom. It would, of course, be important if this type of relation could be extended beyond a (1s)(2)(2s)(2) two-level single-particle configuration. (C) 2004 Elsevier B.V All rights reserved.
Language
English
Source (journal)
Physics letters : A. - Amsterdam, 1967, currens
Publication
Amsterdam : North-Holland , 2004
ISSN
0375-9601
Volume/pages
324 :1 (2004) , p. 42-45
ISI
000220548300007
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