A collective translational and rotational Monte Carlo cluster move for general pairwise interaction

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Růžička, Štěpán ; Allen, M. P. (2014)
  • Publisher: American Physical Society
  • Subject: QC

Virtual move Monte Carlo (VMMC) is a cluster algorithm which was originally developed for strongly attractive colloidal, molecular or atomistic systems in order to both approximate the collective dynamics and avoid sampling of unphysical kinetic traps. In this paper, we present the algorithm in the form, which selects the moving cluster through a wider class of virtual states, and which is applicable to general pairwise interactions, including hard-core repulsion. The newly proposed way of selecting the cluster increases the acceptance probability by up to several orders of magnitude especially for rotational moves. The results have their applications in simulations of systems interacting via anisotropic potentials both to enhance the sampling of the phase space and to approximate the dynamics.
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