%0 Journal Article %1 sinkovits:144111 %A Sinkovits, Daniel W. %A Barr, Stephen A. %A Luijten, Erik %D 2012 %I AIP %J The Journal of Chemical Physics %K Carlo Monte chemistry mechanics quaternions statistical %N 14 %P 144111 %R 10.1063/1.3694271 %T Rejection-free Monte Carlo scheme for anisotropic particles %U http://link.aip.org/link/?JCP/136/144111/1 %V 136 %X 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.

@article{sinkovits:144111, 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.}, added-at = {2012-07-14T05:34:11.000+0200}, author = {Sinkovits, Daniel W. and Barr, Stephen A. and Luijten, Erik}, biburl = {https://www.bibsonomy.org/bibtex/28e8d6d10e7fd21d1de241b01653972ca/drmatusek}, description = {Rejection-free Monte Carlo scheme for anisotropic particles | Browse - Journal of Chemical Physics}, doi = {10.1063/1.3694271}, eid = {144111}, interhash = {d6449c5f2b68e82b54b49bf7a08eb173}, intrahash = {8e8d6d10e7fd21d1de241b01653972ca}, journal = {The Journal of Chemical Physics}, keywords = {Carlo Monte chemistry mechanics quaternions statistical}, month = apr, number = 14, numpages = {19}, pages = 144111, publisher = {AIP}, timestamp = {2012-08-22T08:27:14.000+0200}, title = {Rejection-free Monte Carlo scheme for anisotropic particles}, url = {http://link.aip.org/link/?JCP/136/144111/1}, volume = 136, year = 2012 }