Title
Electronic structure of atoms, molecules, and clusters : Hartree-Fock and beyond Electronic structure of atoms, molecules, and clusters : Hartree-Fock and beyond
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
conferenceObject
Publication
Subject
Physics
Chemistry
Source (journal)
Advanced topics in theoretical chemical physics
Source (book)
4th Congress of the International-Society-for-Theoretical-Chemical-Physics (ICTCP 4), JUL 09-16, 2002, Natl Youth Inst, Marly Le Roi, FRANCE
Volume/pages
12(2003) , p. 53-70
ISBN
1-4020-1564-X
ISI
000189491400004
Carrier
E
Target language
English (eng)
Affiliation
University of Antwerp
Abstract
The 1/Z expansion will first be used to discuss the scaling properties of the ground-state energy of heavy (non-relativistic) neutral atoms with atomic number Z. The question will be addressed as to what order in Z electron correlation first enters the expansion. The density functional theory (DFT) invoked above will be utilized then to treat, but now inevitably more approximately, the correlation energy in a variety of molecules. Finally, recent studies at Hartree-Fock level on almost spherical B and C cages will be reviewed. For buckminsterfullerene, the role of electron correlation will then be assessed using the Hubbard Hamiltonian, as in the study of Flocke et al.
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