Enhanced algebraic substructuring for symmetric generalized eigenvalue problems

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2022-10-17 DOI:10.1002/nla.2473
V. Kalantzis, L. Horesh
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Abstract

This article proposes a new substructuring algorithm to approximate the algebraically smallest eigenvalues and corresponding eigenvectors of a symmetric positive‐definite matrix pencil (A,M)$$ \left(A,M\right) $$ . The proposed approach partitions the graph associated with (A,M)$$ \left(A,M\right) $$ into a number of algebraic substructures and builds a Rayleigh–Ritz projection subspace by combining spectral information associated with the interior and interface variables of the algebraic domain. The subspace associated with interior variables is built by computing substructural eigenvectors and truncated Neumann series expansions of resolvent matrices. The subspace associated with interface variables is built by computing eigenvectors and associated leading derivatives of linearized spectral Schur complements. The proposed algorithm can take advantage of multilevel partitionings when the size of the pencil. Experiments performed on problems stemming from discretizations of model problems showcase the efficiency of the proposed algorithm and verify that adding eigenvector derivatives can enhance the overall accuracy of the approximate eigenpairs, especially those associated with eigenvalues located near the origin.
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对称广义特征值问题的增强代数子结构
本文提出了一种新的子结构算法来近似对称正定矩阵pencil (a,M) $$ \left(A,M\right) $$的代数最小特征值和相应的特征向量。该方法将与(A,M) $$ \left(A,M\right) $$相关的图划分为多个代数子结构,并结合与代数域的内部变量和界面变量相关的谱信息构建Rayleigh-Ritz投影子空间。通过计算子结构特征向量和求解矩阵的截断诺伊曼级数展开式,建立了与内部变量相关的子空间。通过计算线性化谱舒尔补的特征向量和相关导导数,建立了与界面变量相关的子空间。该算法可以在铅笔大小不同的情况下利用多层分区的优势。在模型问题离散化过程中进行的实验证明了该算法的有效性,并验证了添加特征向量导数可以提高近似特征对的整体精度,特别是那些与原点附近的特征值相关的特征对。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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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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