Calculation of some atomic properties by gradient corrected density functional method

Abstract

Using thePerdew andPerdew-Wang Yue gradient expansion functionals the total electronic binding energies, the ionization potentials and the KL transitin energies are calculated for the atoms of elements from Be to Cu, and the 3d–4s transition energies are determined for the third row elements. There is a general improvement with respect to the results found without gradient corrections. However the asymptotic behavior of the potential does not changes.