{"title":"Mobility Estimation for Langevin Dynamics Using Control Variates","authors":"Grigorios A. Pavliotis, G. Stoltz, Urbain Vaes","doi":"10.1137/22m1504378","DOIUrl":null,"url":null,"abstract":"The scaling of the mobility of two-dimensional Langevin dynamics in a periodic potential as the friction vanishes is not well understood for nonseparable potentials. Theoretical results are lacking, and numerical calculation of the mobility in the underdamped regime is challenging because the computational cost of standard Monte Carlo methods is inversely proportional to the friction coefficient, while deterministic methods are ill-conditioned. In this work, we propose a new variance-reduction method based on control variates for efficiently estimating the mobility of Langevin-type dynamics. We provide bounds on the bias and variance of the proposed estimator and illustrate its efficacy through numerical experiments, first in simple one-dimensional settings and then for two-dimensional Langevin dynamics. Our results corroborate prior numerical evidence that the mobility scales as , with , in the low friction regime for a simple nonseparable potential.","PeriodicalId":49791,"journal":{"name":"Multiscale Modeling & Simulation","volume":"33 1","pages":"0"},"PeriodicalIF":1.9000,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Multiscale Modeling & Simulation","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1137/22m1504378","RegionNum":4,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATHEMATICS, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
引用次数: 0
Abstract
The scaling of the mobility of two-dimensional Langevin dynamics in a periodic potential as the friction vanishes is not well understood for nonseparable potentials. Theoretical results are lacking, and numerical calculation of the mobility in the underdamped regime is challenging because the computational cost of standard Monte Carlo methods is inversely proportional to the friction coefficient, while deterministic methods are ill-conditioned. In this work, we propose a new variance-reduction method based on control variates for efficiently estimating the mobility of Langevin-type dynamics. We provide bounds on the bias and variance of the proposed estimator and illustrate its efficacy through numerical experiments, first in simple one-dimensional settings and then for two-dimensional Langevin dynamics. Our results corroborate prior numerical evidence that the mobility scales as , with , in the low friction regime for a simple nonseparable potential.
期刊介绍:
Centered around multiscale phenomena, Multiscale Modeling and Simulation (MMS) is an interdisciplinary journal focusing on the fundamental modeling and computational principles underlying various multiscale methods.
By its nature, multiscale modeling is highly interdisciplinary, with developments occurring independently across fields. A broad range of scientific and engineering problems involve multiple scales. Traditional monoscale approaches have proven to be inadequate, even with the largest supercomputers, because of the range of scales and the prohibitively large number of variables involved. Thus, there is a growing need to develop systematic modeling and simulation approaches for multiscale problems. MMS will provide a single broad, authoritative source for results in this area.