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Electrostatic interpretation of the force connected with the exchange-correlation potential : direct relation to single-particle kinetic energy density in Be-atom
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| Abstract |
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| 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. | | |
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English
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Physics letters: A. - Amsterdam, 1967, currens | |
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Amsterdam : 2004
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0375-9601
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324:1(2004), p. 42-45
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000220548300007
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