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Title
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Concept of the Pauli potential in density functional theory
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Author
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Abstract
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| After a brief summary of early work introducing the concept of the Pauli potential, it is here considered in some detail in the context of the differential virial theorem and the closely related forcebalance equation. Specific applications are cited for the non-relativistic Be-like series of atomic ions for arbitrary atomic number Z, and then more generally for spherically symmetric ground-state electron densities. Finally the fact that the Pauli potential has some interesting consequences in relation to the, as yet unknown, exchangecorrelation energy and the corresponding potential energy is also stressed. |
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Language
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English
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Source (journal)
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Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
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Publication
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Amsterdam
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2010
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ISSN
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0166-1280
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DOI
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10.1016/J.THEOCHEM.2009.10.030
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Volume/pages
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943
:1/3
(2010)
, p. 77-82
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ISI
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000275587600012
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Full text (Publisher's DOI)
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