Rejection-free Monte Carlo scheme for anisotropic particles

DW Sinkovits and SA Barr and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 136, 144111 (2012).

DOI: 10.1063/1.3694271

We extend the geometric cluster algorithm J. Liu and E. Luijten, Phys. Rev. Lett. 92, 035504 (2004), a highly efficient, rejection-free Monte Carlo scheme for fluids and colloidal suspensions, to the case of anisotropic particles. This is made possible by adopting hyperspherical boundary conditions. A detailed derivation of the algorithm is presented, along with extensive implementation details as well as benchmark results. We describe how the quaternion notation is particularly suitable for the four-dimensional geometric operations employed in the algorithm. We present results for asymmetric Lennard- Jones dimers and for the Yukawa one-component plasma in hyperspherical geometry. The efficiency gain that can be achieved compared to conventional, Metropolis-type Monte Carlo simulations is investigated for rod-sphere mixtures as a function of rod aspect ratio, rod-sphere diameter ratio, and rod concentration. The effect of curved geometry on physical properties is addressed. (C) 2012 American Institute of Physics.

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