Electronic structure of atoms, molecules, and clusters : Hartree-Fock and beyondElectronic structure of atoms, molecules, and clusters : Hartree-Fock and beyond
Faculty of Sciences. Physics
Department of Physics
Advanced topics in theoretical chemical physics
4th Congress of the International-Society-for-Theoretical-Chemical-Physics (ICTCP 4), JUL 09-16, 2002, Natl Youth Inst, Marly Le Roi, FRANCE
12(2003), p. 53-70
University of Antwerp
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.