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Reintroducing the ionic structure in the jellium model for metal clusters: pseudopotential perturbation theory

Authors: J.M. Pacheco, W. Ekardt and W.D. Schöne

Ref.: Surface Review and Letters 3, 313-316 (1996)

Abstract: Ionic structure effects in small sodium clusters are studied via second-order pseudopotential perturbation theory. It is found that this formulation not only leads to the same ionic structures found via ab-initio Car-Parrinello structure optimization, but also to a substantial improvement in the overall description of the optical response of the clusters.