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Title
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Exchange potential via functional differentiation of the Dirac idempotent density matrix
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Author
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Abstract
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| Following two illustrative examples, a quite general form for the functional derivative of the Dirac density matrix gamma(r(1),r(2)) with respect to the electron density rho(r) is proposed. In turn, this functional derivative is related to a further three-point object, which reduces to the linear response function chi(0)(r(1),r) when r(2) tends to r(1). The main application is then to derive the exchange-only potential of density functional theory. To avoid heavy numerical work in molecules and clusters, an approximation is suggested, with major calculational simplifications as a probable consequence. |
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Language
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English
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Source (journal)
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Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015
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Publication
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Lancaster, Pa
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2004
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ISSN
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1094-1622
[online]
1050-2947
[print]
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DOI
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10.1103/PHYSREVA.69.064101
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Volume/pages
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69
:6
(2004)
, 4 p.
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Article Reference
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064101
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ISI
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000222471400120
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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