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Title
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Force- associated with the exchange-correlation potential in the neutral Ne atom
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Journal of physics: B : atomic molecular and optical physics / Institute of Physics [London]; American Institute of Physics. - Bristol, 1988, currens
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Publication
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Bristol
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IOP Publishing
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2005
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ISSN
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0953-4075
[print]
1361-6455
[online]
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DOI
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10.1088/0953-4075/38/11/012
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Volume/pages
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38
:11
(2005)
, p. 1705-1717
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ISI
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000230631900014
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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