Quadrupole polarizabilities and Sternheimer antishielding factors in the density functional theory

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Abstract
The quadrupole polarizability and Sternheimer antishielding factor have been calculated for selected closed-shell atoms and ions using the density functional theory. In most cases, the results agree favourably with coupled Hartree–Fock calculations. However, for atoms with valence (d-shells the local density approximation used in the calculations is found to be inadequate. Our results suggest that refinements to the exchange-correlation energy functional are required in order to obtain accurate values for the polarizability and shielding factor of (d-shell atoms within a density functional approach.

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