广义主方程中的空间局部存储器:达到小晶格模拟代价的热力学极限。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
{"title":"广义主方程中的空间局部存储器:达到小晶格模拟代价的热力学极限。","authors":"Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo","doi":"10.1063/5.0249145","DOIUrl":null,"url":null,"abstract":"<p><p>The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients. By leveraging finite memory times to access long-time dynamics using only short-time data, generalized master equations can offer a route to simulating the dynamics of lattice problems efficiently. However, such simulations are limited to small lattices whose dynamics exhibit finite-size artifacts that contaminate transport coefficient predictions. To address this problem, we introduce a novel approach that exploits finite memory in both time and space to efficiently predict the many-body dynamics of dissipative lattice problems involving short-range interactions. This advance enables one to leverage the short-time dynamics of small lattices to nonperturbatively and exactly simulate arbitrarily large systems over long times. We demonstrate the strengths of this method by focusing on nonequilibrium polaron relaxation and transport in the dispersive Holstein model, successfully simulating lattice dynamics in one and two dimensions free from finite-size effects, thereby reducing the computational expense of such simulations by multiple orders of magnitude. Our method is broadly applicable and provides an accurate and efficient means to investigate nonequilibrium relaxation with microscopic resolution over mesoscopic length and time scales that are relevant to experiments.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 9","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation.\",\"authors\":\"Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo\",\"doi\":\"10.1063/5.0249145\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients. By leveraging finite memory times to access long-time dynamics using only short-time data, generalized master equations can offer a route to simulating the dynamics of lattice problems efficiently. However, such simulations are limited to small lattices whose dynamics exhibit finite-size artifacts that contaminate transport coefficient predictions. To address this problem, we introduce a novel approach that exploits finite memory in both time and space to efficiently predict the many-body dynamics of dissipative lattice problems involving short-range interactions. This advance enables one to leverage the short-time dynamics of small lattices to nonperturbatively and exactly simulate arbitrarily large systems over long times. We demonstrate the strengths of this method by focusing on nonequilibrium polaron relaxation and transport in the dispersive Holstein model, successfully simulating lattice dynamics in one and two dimensions free from finite-size effects, thereby reducing the computational expense of such simulations by multiple orders of magnitude. Our method is broadly applicable and provides an accurate and efficient means to investigate nonequilibrium relaxation with microscopic resolution over mesoscopic length and time scales that are relevant to experiments.</p>\",\"PeriodicalId\":15313,\"journal\":{\"name\":\"Journal of Chemical Physics\",\"volume\":\"162 9\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-03-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0249145\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0249145","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

晶格模型的精确量子动力学可能是计算密集型的,特别是当瞄准大系统尺寸和扩展模拟时间时,需要收敛输运系数。通过利用有限的内存时间,仅使用短时间数据访问长时间动力学,广义主方程可以提供有效地模拟格问题动力学的途径。然而,这样的模拟仅限于小晶格,其动力学表现出有限大小的伪影,污染了输运系数的预测。为了解决这个问题,我们引入了一种新的方法,利用时间和空间上的有限记忆来有效地预测涉及短程相互作用的耗散晶格问题的多体动力学。这一进展使人们能够利用小晶格的短时间动力学来无扰动地精确模拟任意大系统的长时间。我们通过关注色散Holstein模型中的非平衡极化子弛化和输运来证明该方法的优势,成功地模拟了一维和二维晶格动力学,而不受有限尺寸效应的影响,从而将此类模拟的计算费用降低了多个数量级。我们的方法具有广泛的适用性,为研究与实验相关的介观长度和时间尺度上的非平衡弛豫提供了一种精确而有效的微观分辨率方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation.

The exact quantum dynamics of lattice models can be computationally intensive, especially when aiming for large system sizes and extended simulation times necessary to converge transport coefficients. By leveraging finite memory times to access long-time dynamics using only short-time data, generalized master equations can offer a route to simulating the dynamics of lattice problems efficiently. However, such simulations are limited to small lattices whose dynamics exhibit finite-size artifacts that contaminate transport coefficient predictions. To address this problem, we introduce a novel approach that exploits finite memory in both time and space to efficiently predict the many-body dynamics of dissipative lattice problems involving short-range interactions. This advance enables one to leverage the short-time dynamics of small lattices to nonperturbatively and exactly simulate arbitrarily large systems over long times. We demonstrate the strengths of this method by focusing on nonequilibrium polaron relaxation and transport in the dispersive Holstein model, successfully simulating lattice dynamics in one and two dimensions free from finite-size effects, thereby reducing the computational expense of such simulations by multiple orders of magnitude. Our method is broadly applicable and provides an accurate and efficient means to investigate nonequilibrium relaxation with microscopic resolution over mesoscopic length and time scales that are relevant to experiments.

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
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信