Hard-sphere melting and crystallization with event-chain Monte Carlo

The Journal of Chemical Physics
Masaharu Isobe, Werner Krauth

Abstract

We simulate crystallization and melting with local Monte Carlo (LMC), with 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.

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Citations

Feb 22, 2018·Soft Matter·Feng WangYilong Han
Jun 7, 2019·Physical Chemistry Chemical Physics : PCCP·Jianxiang TianA Mulero
Jun 20, 2019·Physical Review. E·N VigneshwarR Rajesh
Jul 26, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M MartinsonsM Schmiedeberg
Jul 16, 2017·Physical Review. E·Jared Callaham, Jonathan Machta
Mar 20, 2019·Physical Chemistry Chemical Physics : PCCP·Sławomir PieprzykDavid M Heyes
Oct 16, 2016·Physical Review Letters·Masaharu IsobeJuan P Garrahan
May 10, 2019·The Journal of Chemical Physics·Marco Klement, Michael Engel
Aug 24, 2020·The Journal of Chemical Physics·William Graham Hoover, Carol Griswold Hoover
Jan 15, 2016·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Yoshihiko NishikawaKoji Hukushima
Jul 14, 2021·Journal of Chemical Theory and Computation·Marco KlementMichael Engel
Oct 20, 2017·The Journal of Physical Chemistry. B·Ian Jauslin, Joel L Lebowitz

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