Isobe Krauth 2015

From Werner KRAUTH

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M. Isobe, W. Krauth Hard-sphere melting and crystallization with event-chain Monte Carlo Journal of Chemical Physics 143 084509 (2015)

Paper (Preprint)

Abstract We simulate crystallization and melting with local Monte Carlo (LMC), event-chain Monte Carlo (ECMC), and with event-driven molecular dynamics (EDMD) in systems with up to one million three-dimensional hard spheres. We illustrate that our implementations of the three algorithms rigorously coincide in their equilibrium properties. We then study nucleation in the NVE ensemble from the fcc crystal into the homogeneous liquid phase and from the liquid into the homogeneous crystal. ECMC and EDMD both approach equilibrium orders of magnitude faster than LMC. ECMC is also notably faster than EDMD, especially for the equilibration into a crystal from a disordered initial condition at high density. ECMC can be trivially implemented for hard-sphere and for soft-sphere potentials, and we suggest possible applications of this algorithm for studying jamming and the physics of glasses, as well as disordered systems.

Electronic version (from arXiv, original version)

Published version (Journal of Chemical Physics - Subscription needed)

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