Title
The partitioning of Thomas-Fermi, von Weizsacker and Dirac density functionals
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Source (journal)
Journal of physics: A: mathematical and general. - London, 1968 - 2006
Volume/pages
34(2001) :39 , p. 8171-8184
ISSN
0305-4470
ISI
000171754500015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/a4ed7a/f6f8314.pdf
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