Predicting patchy particle crystals: variable box shape simulations and evolutionary algorithms.
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.
Institut für Theoretische Physik and Center for Computational Materials Science (CMS), Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria.
Emanuela
E
Bianchi
Günther
G
Doppelbauer
Laura
L
Filion
Marjolein
M
Dijkstra
Gerhard
G
Kahl