An evolutionary algorithm for global minimum search of binary atomic clusters



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=50 and different values of the atoms size ratio. Moreover, one new global minimum has been discovered for N=38 and size ratio 1.05.


Evolutionary Optimization


Chemical Physics Letters, Vol. 485, pp. 211-216, January 2010

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