多组分相场晶体模型稳态计算的自适应块Bregman近端梯度法

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2020-05-26 DOI:10.4208/csiam-am.so-2021-0002
Chenglong Bao, Chang Chen, Kai Jiang
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引用次数: 0

摘要

在本文中,我们通过将多组分相场晶体模型公式化为块约束最小化问题来计算其稳态。在适当的空间离散化之后,将原始的无限维非凸最小化问题近似为有限维约束非凸最小化。为了有效地解决上述优化问题,我们提出了一种所谓的自适应块Bregman近端梯度(AB-BPG)算法,该算法充分利用了问题的块结构。所提出的方法交替地更新每个顺序参数,并且块的更新顺序可以以确定性或随机的方式选择。此外,我们通过开发一种实用的线性搜索方法来选择步长,使得生成的序列要么保持能量耗散,要么具有具有能量耗散的可控子序列。利用Bregman散度,在不要求体能部分导数全局Lipschitz连续性的情况下,建立了该方法的收敛性。在二元、三元和五元分量耦合模式Swift-Hohenberg模型中计算平稳有序结构的数值结果表明,与许多现有方法相比,该方法具有显著的加速作用。
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An Adaptive Block Bregman Proximal Gradient Method for Computing Stationary States of Multicomponent Phase-Field Crystal Model
In this paper, we compute the stationary states of the multicomponent phase-field crystal model by formulating it as a block constrained minimization problem. The original infinite-dimensional non-convex minimization problem is approximated by a finite-dimensional constrained non-convex minimization problem after an appropriate spatial discretization. To efficiently solve the above optimization problem, we propose a so-called adaptive block Bregman proximal gradient (AB-BPG) algorithm that fully exploits the problem's block structure. The proposed method updates each order parameter alternatively, and the update order of blocks can be chosen in a deterministic or random manner. Besides, we choose the step size by developing a practical linear search approach such that the generated sequence either keeps energy dissipation or has a controllable subsequence with energy dissipation. The convergence property of the proposed method is established without the requirement of global Lipschitz continuity of the derivative of the bulk energy part by using the Bregman divergence. The numerical results on computing stationary ordered structures in binary, ternary, and quinary component coupled-mode Swift-Hohenberg models have shown a significant acceleration over many existing methods.
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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.
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