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Title
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Density matrix force-balance equation applied to He, Be, and Ne atoms and to almost-spherical methane-like molecules
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Author
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Abstract
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| Holas and March (Phys Rev A 1995, 51, 2040) expressed the force -delV(xc)(r) associated with the exchange correlation potential V-xc(r) of density functional theory in terms of low-order density matrices. Their result utilizes a many-electron force balance equation for -delV(xc)(r), where V-ext(r) denotes the external potential. Here, insight is sought into this force-balance equation by using both Hartree-Fock results and correlated electron calculations. Examples of two-electron systems, including the exactly solvable model Hookean atom, are first set out, followed by treatments of the Be and Ne atoms. As a final, molecular, example, methane-like systems are also more briefly studied, but now restricted solely to the Hartree-Fock level of approximation. (C) 2003 Wiley Periodicals, Inc. |
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Language
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English
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Source (journal)
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International journal of quantum chemistry. - New York, N.Y., 1967, currens
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Publication
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New York, N.Y.
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Wiley
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2004
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ISSN
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0020-7608
[print]
1097-461X
[online]
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DOI
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10.1002/QUA.10815
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Volume/pages
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100
:2
(2004)
, p. 155-165
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ISI
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000224074800011
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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