单位球上高效二次优化的更严格边界估计

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-04-29 DOI:10.1007/s10898-024-01401-4
Shigui Li, Linzhang Lu, Xing Qiu, Zhen Chen, Delu Zeng
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引用次数: 0

摘要

单位球上的双二次编程是量子力学中的一个基本问题,由爱因斯坦、薛定谔等人的开创性工作引入。它已被证明是 NP-困难的,因此必须通过高效的启发式算法(如块改进法 (BIM))来解决。本文重点研究具有非负系数张量的二二次方形式的最大化,这导致了一个等价于计算 M 光谱半径及其相应特征向量的秩一逼近问题。具体来说,我们提出了非负四阶部分对称(PS)张量的 M 谱半径的严格上限。作为改进的移位参数,该约束大大提高了 BIM 的收敛速度,同时保持了与 BIM 初始移位参数一致的计算复杂度。此外,我们还阐明了对于某些集合,这种上界的计算成本可以进一步简化,并深入探讨了这些集合的性质。基于从提出的上界中获得的启示,我们推导出了四阶 PS 张量某些类别的 M 光谱半径及其相应 M 特征向量的精确解,并讨论了这一特定类别的性质。最后,作为实际应用,我们在固体力学领域引入了一个可检验的强椭圆性充分条件。数值实验证明了所提结果的实用性。
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Tighter bound estimation for efficient biquadratic optimization over unit spheres

Bi-quadratic programming over unit spheres is a fundamental problem in quantum mechanics introduced by pioneer work of Einstein, Schrödinger, and others. It has been shown to be NP-hard; so it must be solve by efficient heuristic algorithms such as the block improvement method (BIM). This paper focuses on the maximization of bi-quadratic forms with nonnegative coefficient tensors, which leads to a rank-one approximation problem that is equivalent to computing the M-spectral radius and its corresponding eigenvectors. Specifically, we propose a tight upper bound of the M-spectral radius for nonnegative fourth-order partially symmetric (PS) tensors. This bound, serving as an improved shift parameter, significantly enhances the convergence speed of BIM while maintaining computational complexity aligned with the initial shift parameter of BIM. Moreover, we elucidate that the computation cost of such upper bound can be further simplified for certain sets and delve into the nature of these sets. Building on the insights gained from the proposed bounds, we derive the exact solutions of the M-spectral radius and its corresponding M-eigenvectors for certain classes of fourth-order PS-tensors and discuss the nature of this specific category. Lastly, as a practical application, we introduce a testable sufficient condition for the strong ellipticity in the field of solid mechanics. Numerical experiments demonstrate the utility of the proposed results.

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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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