title: Rejection-free Monte Carlo scheme for anisotropic particles.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Daniel W
authors.initials: DW
authors.lastname: Sinkovits
authors.forename: Stephen A
authors.initials: SA
authors.lastname: Barr
authors.forename: Erik
authors.initials: E
authors.lastname: Luijten