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Title
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The partitioning of Thomas-Fermi, von Weizsacker and Dirac density functionals
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Author
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Abstract
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| The partitioning of several classical density functionals, including the Thomas-Fermi (TF), Weizsacker kinetic energies and the Dirac exchange energy, are studied for the partitioned systems that satisfy the orthogonality condition. The partitioning of the TF kinetic energy shows a raising of the energy of the valence electrons which is not found for the partitioning of the Weizsacker kinetic energy. The partitioning of the Weizsacker kinetic energy is not unique and contains a correlation part. The partitioning of the Dirac exchange energy shows that the exchange energy of a subsystem can be largely influenced by the other subsystems when this subsystem does not correspond to the lowest energy subspace. The self-interaction calculated from the partitioned exchange energies is different from previous results. |
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Language
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English
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Source (journal)
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Journal of physics: A: mathematical and general. - London, 1968 - 2006
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Publication
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London
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2001
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ISSN
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0305-4470
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DOI
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10.1088/0305-4470/34/39/315
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Volume/pages
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34
:39
(2001)
, p. 8171-8184
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ISI
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000171754500015
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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