Institut für Theoretische Physik and Center for Computational Materials Science (CMS), Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria.
J Chem Phys. 2012 Jun 7;136(21):214102. doi: 10.1063/1.4722477.
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.
我们考虑了文献中提出的几种嵌段粒子模型，并系统地研究了它们的候选晶体结构。我们比较了两种用于预测晶体结构的不同算法：（i）基于等压等温热力学系综的蒙特卡罗模拟方法；（ii）基于进化算法思想的优化技术。我们表明，这两种方法同样成功，并为嵌段粒子系统的晶体相提供了一致的结果。
