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-atomElectrostatic 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
Faculty of Sciences. Physics

Department of Physics

article

2004Amsterdam, 2004

Physics

Physics letters: A. - Amsterdam, 1967, currens

324(2004):1, p. 42-45

0375-9601

000220548300007

E

English (eng)

University of Antwerp

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.

https://repository.uantwerpen.be/docman/iruaauth/54a87b/3015848.pdf

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