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arXiv · 1307.5517

Identification of structure in condensed matter with the topological cluster classification

Alex Malins·Stephen R. Williams·Jens Eggers·C. Patrick Royall
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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 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 examined.

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Alex Malins, Stephen R. Williams, Jens Eggers, C. Patrick Royall. 2013-07-21. Identification of structure in condensed matter with the topological cluster classification. https://doi.org/10.1063/1.4832897

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