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Issue 11, 2013
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Symmetrisation schemes for global optimisation of atomic clusters

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Abstract

Locating the global minima of atomic and molecular clusters can be a difficult optimisation problem. Here we report benchmarks for procedures that exploit approximate symmetry. This strategy was implemented in the GMIN program following a theoretical analysis, which explained why high-symmetry structures are more likely to have particularly high or particularly low energy. The analysis, and the corresponding algorithms, allow for approximate point group symmetry, and can be combined with basin-hopping and genetic algorithms. We report results for 38-, 75-, and 98-atom Lennard-Jones clusters, which are all multiple-funnel systems. Exploiting approximate symmetry reduces the mean time taken to locate the global minimum by up to two orders of magnitude, with smaller improvements in efficiency for LJ55 and LJ74, which correspond to simpler single-funnel energy landscapes.

Graphical abstract: Symmetrisation schemes for global optimisation of atomic clusters

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Publication details

The article was received on 03 Dec 2012, accepted on 11 Jan 2013 and first published on 14 Jan 2013


Article type: Paper
DOI: 10.1039/C3CP44332A
Citation: Phys. Chem. Chem. Phys., 2013,15, 3965-3976
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    Symmetrisation schemes for global optimisation of atomic clusters

    M. T. Oakley, R. L. Johnston and D. J. Wales, Phys. Chem. Chem. Phys., 2013, 15, 3965
    DOI: 10.1039/C3CP44332A

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