An effective multistep fourteenth-order phase-fitting approach to solving chemistry problems

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-06-12 DOI:10.1007/s10910-024-01628-2

Hui Huang, Cheng Liu, Chia-Liang Lin, T. E. Simos

引用次数: 0

Abstract

Applying a phase-fitting method might potentially vanish the phase-lag and its first derivative. Improving algebraic order (AOR) and decreasing function evaluations (FEvs) are the goals of the new strategy called the cost-efficient approach. Equation PF2DPHFITN142SPS demonstrates the unique method. The suggested approach is P-Stable, meaning it is indefinitely periodic. The proposed method is applicable to a wide variety of periodic and/or oscillatory issues. The challenging problem of Schrödinger-type coupled differential equations was solved in quantum chemistry by using this novel approach. Since the new method only needs 5FEvs to run each stage, it may be considered a cost-efficient approach. With an AOR of 14, we can significantly improve our present predicament.

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解决化学问题的有效多步十四阶相位拟合方法

采用相位拟合方法可能会使相位滞后及其一阶导数消失。改进代数阶次（AOR）和减少函数求值（FEvs）是被称为成本效益方法的新策略的目标。公式 PF2DPHFITN142SPS 演示了这种独特的方法。建议的方法是 P-稳定的，即它是无限周期的。建议的方法适用于各种周期和/或振荡问题。利用这种新方法解决了量子化学中具有挑战性的薛定谔型耦合微分方程问题。由于新方法运行每个阶段只需要 5FEvs ，因此可以说是一种经济高效的方法。由于 AOR 为 14，我们可以大大改善目前的困境。

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

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.