Abstract
The non local weighted-density approximation (WDA) to the exchange-correlation potentialV xc (r) is used to compute electron densities, ionization potentials and electron affinities of several atoms and ions. Especial care is taken in calculating and discussing 〈r 2〉 in noble gas atoms. Good results are obtained for all those quantities, but it is critical that the WDA is applied in such a way that it preserves the correct larger behaviour ofV xc (r). A comparison of the calculated electron density with that of the Hartree-Fock method shows the effects of coulomb correlation. The density rearrangements upon the introduction of correlation agree qualitatively with the results of Configuration-Interaction calculations
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Balbás, L.C., Alonso, J.A. & Borstel, G. A non local density functional calculation of the diamagnetic susceptibilities and other electronic properties of noble gases and closed-shell ions. Z Phys D - Atoms, Molecules and Clusters 6, 219–226 (1987). https://doi.org/10.1007/BF01436667
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DOI: https://doi.org/10.1007/BF01436667