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

Abstract

The average local electrostatic potential function, defined as the electrostatic potential divided by the electron density, is used to study the shell structure in free and confined atoms within Kohn-Sham density functional theory. 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 structure can be characterized by the sphere radius r_c and in the limit r_c→0, the electron gas behavior is obtained.