Identification of structure in condensed matter with the topological cluster classification

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

doi:10.1063/1.4832897

Identification of structure in condensed matter with the topological cluster classification

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

Research output: Contribution to journal › Article › peer-review

117 Citations (Scopus)

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
Article number	234506
Journal	Journal of Chemical Physics
Volume	139
Issue number	23
DOIs	https://doi.org/10.1063/1.4832897
Publication status	Published - 21 Dec 2013

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Identification of structure in condensed matter with the topological cluster classification

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