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Cover Image, Volume 34, Issue 12 Journal of Computational Chemistry 34

Version of Record online: 3 APR 2013 | DOI: 10.1002/jcc.23294

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A parallel differential evolution algorithm for the optimization of atomic clusters is presented by Zhanghui Chen, Xiangwei Jiang, Jingbo Li, Shushen Li, and Linwang Wang on page 1046. It combines a modified differential evolution algorithm with improved genetic operators and a parallel strategy with a migration operator to address the problems of numerous local optima and large computational demands. Results of Lennard-Jones clusters, Co clusters, and Pt clusters demonstrate its superior performance. The figure shows the lowest unoccupied molecular orbital (LUMO) of Pt75 clusters, which are only located in several small regions. Only the central passage and five thin arms can accept electrons. The whole surface has almost no acceptor sites, indicating low activity in reaction.

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