Atomic shell structure in Hartree theory

Abstract

In this paper we show that atomic shell structure is exhibited throughout the periodic table, and accurate core–valence separations thereby obtained, via the radial probability density determined from the uncorrelated wave functions of Hartree theory. Further, essentially equivalent results are obtained via Hartree-theory-level quantal density functional theory in an approximation in which the correlation contributions to the kinetic energy are also neglected. Thus, accurate atomic shell structure can be obtained solely via electrostatic fields determined from charge distributions that are derived from wave functions which neither obey the Pauli exclusion principle nor incorporate Coulomb correlations.