A fast numerical algorithm for finding all real solutions to a system of N nonlinear equations in a finite domain

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-08-12 DOI:10.1007/s11075-024-01908-7
Fernando Chueca-Díez, Alfonso M. Gañán-Calvo
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Abstract

A highly recurrent traditional bottleneck in applied mathematics, for which the most popular codes (Mathematica, Matlab, and Python as examples) do not offer a solution, is to find all the real solutions of a system of n nonlinear equations in a certain finite domain of the n-dimensional space of variables. We present two similar algorithms of minimum length and computational weight to solve this problem, in which one resembles a graphical tool of edge detection in an image extended to n dimensions. To do this, we discretize the n-dimensional space sector in which the solutions are sought. Once the discretized hypersurfaces (edges) defined by each nonlinear equation of the n-dimensional system have been identified in a single, simultaneous step, the coincidence of the hypersurfaces in each n-dimensional tile or cell containing at least one solution marks the approximate locations of all the hyperpoints that constitute the solutions. This makes the final Newton-Raphson step rapidly convergent to all the existent solutions in the predefined space sector with the desired degree of accuracy.

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在有限域中寻找 N 个非线性方程组所有实解的快速数值算法
在应用数学中,一个经常出现的传统瓶颈问题是在 n 维变量空间的某个有限域中找到 n 个非线性方程组的所有实解,而最流行的代码(以 Mathematica、Matlab 和 Python 为例)都无法解决这个问题。我们提出了两种长度和计算量都最小的类似算法来解决这个问题,其中一种类似于扩展到 n 维的图像边缘检测图形工具。为此,我们将求解的 n 维空间扇形离散化。一旦 n 维系统的每个非线性方程所定义的离散化超曲面(边缘)在一个单一的同步步骤中被识别出来,那么在每个包含至少一个解的 n 维平面或单元中,超曲面的重合就标志着构成解的所有超点的近似位置。这样,最后的牛顿-拉夫逊步骤就能以所需的精确度迅速收敛到预定空间扇形中所有存在的解。
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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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