TY - JOUR
T1 - Rejection-free Monte Carlo scheme for anisotropic particles
AU - Sinkovits, Daniel W.
AU - Barr, Stephen A.
AU - Luijten, Erik
N1 - Funding Information:
This material is based upon work supported by the National Science Foundation under Grant Nos. DMR-1006430 and DGE-0948017.
PY - 2012/4/14
Y1 - 2012/4/14
N2 - 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.
AB - 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.
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U2 - 10.1063/1.3694271
DO - 10.1063/1.3694271
M3 - Article
C2 - 22502505
AN - SCOPUS:84859956727
SN - 0021-9606
VL - 136
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 14
M1 - 144111
ER -