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Title
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Nuclear cusp conditions for components of the molecular energy density relevant for density-functional theory
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Author
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Abstract
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| Nuclear cusp conditions are obtained for the full electron-electron interaction energy density as well as for the exchange and correlation energy densities of density-functional theory. Their form is the same as the form of the well known Kato cusp condition for the electron-number density. All these cusp conditions are valid for both the ground and excited states of a molecule or solid. |
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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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2001
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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.63.012520
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Volume/pages
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63
:1
(2001)
, p. 1-5
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Article Reference
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012520
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ISI
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000166383000053
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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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