Assessment of a numeric variational method for the solution of confined multielectron atoms.

The confinement of atoms in impenetrable spherical boxes at the Hartree-Fock level was evaluated using a non-uniform fixed-grid variational method defined by a q-exponential. Applications from He to Ne in the ground state and some of them in excited states demonstrated that the method depends essentially on the boundary conditions to produce results as accurate as those reported in the literature with a relatively low number of integration points. An expression was defined for the virial theorem for atoms confined by spherical boxes and the confinement effect on the virial ratio evaluated. The results showed that the confinement of atoms results in much more significant changes to the kinetic than to the potential energy.