2004/09/20 by Semen A. Trygubenko, David J. Wales
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Crystallization and Solubility Studies #Spectroscopy and Quantum Chemical Studies #cond-mat.other
paper · pdf · doi:10.1063/1.1794653
38 pages, 10 figures, 1 table
arxiv created 2004/09/20 · openalex publication_date 2004/10/05 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We propose measures of localization and cooperativity for the analysis of atomic rearrangements. We show that for both clusters and bulk material cooperative rearrangements usually have significantly lower barriers than uncooperative ones, irrespective of the degree of localization. We also find that previous methods used to sample stationary points are biased towards rearrangements of particular types. Linear interpolation between local minima in double-ended transition state searches tends to produce cooperative rearrangements, while random perturbations of all the coordinates, as sometimes used in single-ended searches, have the opposite effect.