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Identification of structure in condensed matter with the topological cluster classification

Malins, Alex; Williams, Stephen R.; Eggers, Jens; Royall, C. Patrick


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 for a number of monatomic and binary simple liquids with $m\leq13$ particles. We detail a modified Voronoi bond detection method that optimizes the cluster detection. The method to identify each cluster is outlined, and a test example of Lennard-Jones liquid and crystal phases is considered and critically...[Show more]

CollectionsANU Research Publications
Date published: 2013-12-19
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.4832897


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