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.
Beschreibung
Rejection-free Monte Carlo scheme for anisotropic particles | Browse - Journal of Chemical Physics
%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
}