A graph‐based short‐cut to low‐energy structures |
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| Authors: | Johannes M. Dieterich Bernd Hartke |
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| Affiliation: | Institut für Physikalische Chemie, Christian‐Albrechts‐University, Kiel, Germany |
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| Abstract: | A new graph‐based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)n, n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves. © 2014 Wiley Periodicals, Inc. |
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| Keywords: | global optimization directed mutation genetic algorithms graph‐based water cluster optimization |
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