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- W2024065488 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 LJ(55) and LJ(74), which correspond to simpler single-funnel energy landscapes." @default.
- W2024065488 created "2016-06-24" @default.
- W2024065488 creator A5022301289 @default.
- W2024065488 creator A5057941751 @default.
- W2024065488 creator A5085709641 @default.
- W2024065488 date "2013-01-01" @default.
- W2024065488 modified "2023-10-18" @default.
- W2024065488 title "Symmetrisation schemes for global optimisation of atomic clusters" @default.
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- W2024065488 doi "https://doi.org/10.1039/c3cp44332a" @default.
- W2024065488 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23389762" @default.
- W2024065488 hasPublicationYear "2013" @default.
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