Predicting patchy particle crystals: variable box shape simulations and evolutionary algorithms |
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Authors: | Bianchi Emanuela Doppelbauer Günther Filion Laura Dijkstra Marjolein Kahl Gerhard |
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Institution: | Institut für Theoretische Physik and Center for Computational Materials Science (CMS), Technische Universit?t Wien, Wiedner Hauptstra?e 8-10, A-1040 Vienna, Austria. |
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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. |
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