Work

Identification of structure in condensed matter with the topological cluster classification

Year: 2013

Type: article

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 ≤ 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 test example of Lennard-Jones liquid and crystal phases is considered and critically examined.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4832897

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

Institutions: Australian National University, University of Bristol

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: University of Bristol, Engineering and Physical Sciences Research Council

Award: Bristol Centre for Complexity Sciences