title: Efficient method for predicting crystal structures at finite temperature: variable box shape simulations.
abstract: We present an efficient and robust method based on Monte Carlo simulations for predicting crystal structures at finite temperature. We apply this method, which is surprisingly easy to implement, to a variety of systems, demonstrating its effectiveness for hard, attractive, and anisotropic interactions, binary mixtures, semi-long-range soft interactions, and truly long-range interactions where the truly long-range interactions are treated using Ewald sums. In the case of binary hard-sphere mixtures, star polymers, and binary Lennard-Jones mixtures, the crystal structures predicted by this algorithm are consistent with literature, providing confidence in the method. Finally, we predict new crystal structures for hard asymmetric dumbbell particles, bowl-like particles and hard oblate cylinders and present the phase diagram for the oblate cylinders based on full free energy calculations.
authors.affiliation: Soft Condensed Matter, Debye Institute for NanoMaterials Science, Utrecht University, Princetonplein 5, The Netherlands.
authors.forename: Laura
authors.initials: L
authors.lastname: Filion
authors.forename: Matthieu
authors.initials: M
authors.lastname: Marechal
authors.forename: Bas
authors.initials: B
authors.lastname: van Oorschot
authors.forename: Daniël
authors.initials: D
authors.lastname: Pelt
authors.forename: Frank
authors.initials: F
authors.lastname: Smallenburg
authors.forename: Marjolein
authors.initials: M
authors.lastname: Dijkstra