Title
Electrostatic interpretation of the force <tex>$-\partial V_{xc}/\partial r$</tex> connected with the exchange-correlation potential : direct relation to single-particle kinetic energy density in Be-atom Electrostatic interpretation of the force <tex>$-\partial V_{xc}/\partial r$</tex> connected with the exchange-correlation potential : direct relation to single-particle kinetic energy density in Be-atom
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
324(2004) :1 , p. 42-45
ISSN
0375-9601
ISI
000220548300007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/54a87b/3015848.pdf
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