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Role of self-interaction effects in the geometry optimization of small metal clusters

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

Ref.: Europhysics Letters 34, 13-18 (1996)

Abstract: By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground-state and low-energy isometric structures of small metallic clusters. Its application to neutral sodium clusters with 8 and 20 atoms shows that the SIC provides sizeable effects in Na 8, leading to a different ordering of the low-lying isometric states compared with ab initio LDA predictions, whereas for Na 20 the SIC effects are less pronounced, such that a quantitative agreement is achieved between the present method and ab initio LDA calculations.