Predicting Patchy Particle Crystals: Variable Box Shape Simulations and Evolutionary Algorithms
Computational Physics
2015-06-05 v1 Soft Condensed Matter
Abstract
We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an approach based on Monte Carlo simulations in the isobaric-isothermal ensemble and (ii) an optimization technique based on ideas of evolutionary algorithms. We show that the two methods are equally successful and provide consistent results on crystalline phases of patchy particle systems.
Cite
@article{arxiv.1205.3685,
title = {Predicting Patchy Particle Crystals: Variable Box Shape Simulations and Evolutionary Algorithms},
author = {Emanuela Bianchi and Guenther Doppelbauer and Laura Filion and Marjolein Dijkstra and Gerhard Kahl},
journal= {arXiv preprint arXiv:1205.3685},
year = {2015}
}
Comments
25 pages, 4 figures, 3 tables Journal of Chemical Physics, accepted