基于控制变量的朗格万动力学迁移率估计

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2023-06-01 DOI:10.1137/22m1504378
Grigorios A. Pavliotis, G. Stoltz, Urbain Vaes
{"title":"基于控制变量的朗格万动力学迁移率估计","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":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"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\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.4000,\"publicationDate\":\"2023-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1137/22m1504378\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1137/22m1504378","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

当摩擦消失时,二维朗之万动力学在周期势中的迁移率的标度对于不可分离势还没有很好地理解。由于标准蒙特卡罗方法的计算成本与摩擦系数成反比,而确定性方法是病态的,因此缺乏理论结果,欠阻尼状态下迁移率的数值计算具有挑战性。在这项工作中,我们提出了一种新的基于控制变量的方差缩减方法来有效地估计朗万型动力学的迁移率。我们提供了所提出的估计器的偏差和方差的界限,并通过数值实验说明了它的有效性,首先在简单的一维设置中,然后在二维朗格万动力学中。我们的结果证实了先前的数值证据,即在简单的不可分离电位的低摩擦状态下,迁移率尺度为。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Mobility Estimation for Langevin Dynamics Using Control Variates
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.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
期刊最新文献
Management of Cholesteatoma: Hearing Rehabilitation. Congenital Cholesteatoma. Evaluation of Cholesteatoma. Management of Cholesteatoma: Extension Beyond Middle Ear/Mastoid. Recidivism and Recurrence.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1