Shell structure in free and confined atoms using the density functional theory

The average local electrostatic potential function, defined as the electros tatic potential divided by the electron density, is used to study the shell structure in free and confined atoms within Kohn-Sham density functional t heory. Several exchange correlation functionals have been used to calculate the average potential function. It was observed that the self-interaction correction significantly alters the shell structure along the large radial distances. Many electron atoms confined in a sphere exhibit a gradual loss of the shell structure as the confinement is increased. The loss of structu re can be characterized by the sphere radius r(c) and in the limit r(c) --> 0, the electron gas behavior is obtained. (C) 2000 Elsevier Science B.V. A ll rights reserved.