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Elsevier, Chemical Physics Letters, 1-3(485), p. 211-216

DOI: 10.1016/j.cplett.2009.11.059

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An evolutionary algorithm for global minimum search of binary atomic clusters

Journal article published in 2010 by J. M. C. Marques ORCID, F. B. Pereira
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We propose an evolutionary algorithm (EA) for global optimization of binary atomic clusters. The method is applied to binary Lennard–Jones (BLJ) clusters as a testing ground, while a limited set of results for mixed argon–krypton clusters are also reported. We show that the method is effective in discovering all global minima of BLJ clusters for nuclearities up to N=50N=50 and different values of the atoms size ratio. Moreover, one new global minimum has been discovered for N=38N=38 and size ratio 1.05.