Polarizability of closed shell atoms and ions in LDA

Abstract

The dipole polarizability of rare gas atoms, positive alkali ions and negative halogen ions has been calculated in the local density approximation (LDA) to the density functional theory, corrected for the self-interaction error. The results for the rare gas atoms and the alkali ions are within a few percent of the values obtained by ab initio configuration interaction or many-body perturbation theory (CI) and by experiment. For the negative ions the agreement with coupled Hartree-Fock calculations is also within a few percent but the correlation reduces the LDA values by about 5 % while the CI values exceed the CHF values by 40-60 % for F- and by 12-18 % for Cl-