从低阶回缩到动态低阶近似,再回到低阶近似。

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-01-01 Epub Date: 2024-06-17 DOI:10.1007/s10543-024-01028-7
Axel Séguin, Gianluca Ceruti, Daniel Kressner
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引用次数: 0

摘要

在求解受光滑流形约束的优化问题的算法中,回缩是一种行之有效的工具,可确保迭代保持在流形上。最近的研究表明,对于流形上的其他计算任务,包括插值任务,回撤也是一个有用的概念。在这项工作中,我们考虑将缩回应用于固定阶矩阵流形上微分方程的数值积分。这与动态低阶近似(DLRA)技术密切相关。事实上,任何回缩都会导致数值积分,反之亦然,某些 DLRA 技术与回缩有直接关系。作为后者的一个例子,我们介绍了一种新的回缩方法,称为 KLS 回缩,它是从所谓的 DLRA 非常规积分器中衍生出来的。我们还说明了如何利用回缩来恢复已知的 DLRA 技术和设计新技术。本研究特别介绍了两种适用于一般流形上微分方程的新型数值积分方案:加速前向欧拉(AFE)方法和投影拉尔斯顿-赫米特(PRH)方法。这两种方法都建立在缩回的基础上,将其作为逼近流形上曲线的工具。这两种方法被证明具有三阶的局部截断误差。经典 DLRA 例子的数值实验凸显了这些新方法的优势和不足。
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From low-rank retractions to dynamical low-rank approximation and back.

In algorithms for solving optimization problems constrained to a smooth manifold, retractions are a well-established tool to ensure that the iterates stay on the manifold. More recently, it has been demonstrated that retractions are a useful concept for other computational tasks on manifold as well, including interpolation tasks. In this work, we consider the application of retractions to the numerical integration of differential equations on fixed-rank matrix manifolds. This is closely related to dynamical low-rank approximation (DLRA) techniques. In fact, any retraction leads to a numerical integrator and, vice versa, certain DLRA techniques bear a direct relation with retractions. As an example for the latter, we introduce a new retraction, called KLS retraction, that is derived from the so-called unconventional integrator for DLRA. We also illustrate how retractions can be used to recover known DLRA techniques and to design new ones. In particular, this work introduces two novel numerical integration schemes that apply to differential equations on general manifolds: the accelerated forward Euler (AFE) method and the Projected Ralston-Hermite (PRH) method. Both methods build on retractions by using them as a tool for approximating curves on manifolds. The two methods are proven to have local truncation error of order three. Numerical experiments on classical DLRA examples highlight the advantages and shortcomings of these new 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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