Simple theory of electronic structure: Clusters to crystals

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Abstract
A simple scheme based upon a cross between the molecular clusters and the tight-binding theory has been developed to calculate the electronic structure of a large class of systems ranging from molecules to solids. The method is applied to study the variations in the magnetic moments of Fe and Ni forming clusters, bulk, surfaces, thin films, and voids. The results are in good agreement with state-of-the-art theoretical techniques and available experimental data. The present method has the additional advantage that it can be applied to imperfect systems with equal ease.