Abstract
We describe the topological cluster classification (TCC) algorithm. The TCC detects local structures with bond topologies similar to isolated clusters which minimise the potential energy l'or a number of monatomic and binary simple liquids with w ≤ 13 particles. We detail a modified Voronoi bond detection method that optimizes the cluster detection. The method to identify each cluster is outlined, and a tesi example of Lennard-Jones liquid and crystal phases is considered and critically examined.
Original language | English |
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Article number | 234506 |
Journal | Journal of Chemical Physics |
Volume | 139 |
Issue number | 23 |
DOIs | |
Publication status | Published - 2013 |