Hoellmer Maggs Krauth 2021
From Werner KRAUTH
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| - | '''P. Hoellmer, A. C. Maggs, W. Krauth''' '''''Hard-disk dipoles and non-reversible Markov chains ''''' ''' arXiv:2111.11943 (2021)''' | + | '''P. Hoellmer, A. C. Maggs, W. Krauth''' '''''Hard-disk dipoles and non-reversible Markov chains ''''' ''' Journal of Chemical Physics 156, 084108 (2022)''' |
| '''Abstract''' | '''Abstract''' | ||
| - | We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles in two dimensions in view of application of ECMC to water models in molecular simulation. We characterize the rotation dynamics of dipoles through the integrated autocorrelation times of the polarization. The non-reversible straight, reflective, forward, and Newtonian ECMC algorithms are all event-driven, and they differ only in their update rules at event times. They realize considerable speedups with respect to the local reversible Metropolis algorithm. We also find significant speed differences among the ECMC variants. Newtonian ECMC appears particularly well-suited for overcoming the dynamical arrest that has plagued straight ECMC for three-dimensional dipolar models with Coulomb interactions. | + | We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles in two dimensions in view of application of |
| + | ECMC to water models in molecular simulation. We characterize the rotation dynamics of dipoles through the integrated autocorrelation | ||
| + | times of the polarization. The non-reversible straight, reflective, forward, and Newtonian ECMC algorithms are all event-driven and only | ||
| + | move a single hard disk at any time. They differ only in their update rules at event times. We show that they realize considerable speedups | ||
| + | with respect to the local reversible Metropolis algorithm with single-disk moves. We also find significant speed differences among the ECMC | ||
| + | variants. Newtonian ECMC appears particularly well-suite | ||
| [http://arxiv.org/pdf/2111.11943 Electronic version (from arXiv)] | [http://arxiv.org/pdf/2111.11943 Electronic version (from arXiv)] | ||
| + | |||
| + | [https://doi.org/10.1063/5.0080101 Journal version (subscription required)] | ||
Current revision
P. Hoellmer, A. C. Maggs, W. Krauth Hard-disk dipoles and non-reversible Markov chains Journal of Chemical Physics 156, 084108 (2022)
Abstract We benchmark event-chain Monte Carlo (ECMC) algorithms for tethered hard-disk dipoles in two dimensions in view of application of ECMC to water models in molecular simulation. We characterize the rotation dynamics of dipoles through the integrated autocorrelation times of the polarization. The non-reversible straight, reflective, forward, and Newtonian ECMC algorithms are all event-driven and only move a single hard disk at any time. They differ only in their update rules at event times. We show that they realize considerable speedups with respect to the local reversible Metropolis algorithm with single-disk moves. We also find significant speed differences among the ECMC variants. Newtonian ECMC appears particularly well-suite
