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On the Choice of a Maximal Cluster in the Cluster Variational Method

  • David A. Vul (a1) and Didier de Fontaine (a1) (a2)


An explanation of the occurrence of unphysical solutions in the cluster variational method is given. A simple algorithm for the construction of an optimal maximal cluster, i.e., a cluster that guarantees correct results for any set of interatomic interactions, is suggested. Examples of optimal maximal clusters for various two- and three-dimensional lattices are presented.



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