On the Fermi hole in atoms

Abstract

A recent proposal for the evaluation of the shape of the Fermi hole in atoms is investigated. It is pointed out that the arbitrariness inherent in the Hartree-Fock orbitals introduces an ambiguity in the definition, which can be overcome by using the unorthogonalized Hartree orbitals. This is still not quite satisfactory, the use of a proper Hartree-Fock as well as a proper Hartree wavefunction, each independently optimized, being essential for obtaining the shape of the Fermi hole. Calculations demonstrating these points are presented for the 2³S state of the helium isoelectronic sequence.