Atomic shell structure in Hartree theory

In this paper we show that atomic shell structure is exhibited throughout t he periodic table, and accurate core-valence separations thereby obtained, via the radial probability density determined from the uncorrelated wave fu nctions of Hartree theory. Further, essentially equivalent results are obta ined via Hartree-theory-level quantal density functional theory in an appro ximation in which the correlation contributions to the kinetic energy are a lso neglected. Thus, accurate atomic shell structure can be obtained solely via electrostatic fields determined from charge distributions that are der ived from wave functions which neither obey the Pauli exclusion principle n or incorporate Coulomb correlations. (C) 2001 American Institute of Physics .