解决化学问题的低成本、两步十四阶相位拟合方法

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-05-09 DOI:10.1007/s10910-024-01615-7

Marina A. Medvedeva, T. E. Simos

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摘要

使用相位拟合技术可以消除相位滞后及其所有导数（第一、第二、第三、第四、第五和第六导数）。这种新方法被称为经济方法，其目标是最大化代数阶（AOR）和减少函数求值（FEvs）。方程 PF6DPFN142SPS 演示了这种独一无二的方法。对于许多周期性和/或振荡问题，建议的策略都可以应用。利用这种创新方法，解决了量子化学中薛定谔型耦合微分方程的难题。新方法的每个步骤只需执行 5FEvs 即可，因此是一种经济算法。通过实现 14 的 AOR，我们可以大大改善目前的状况。

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A low-cost, two-step fourteenth-order phase-fitting approach to tackling problems in chemistry

The phase-lag and all of its derivatives (first, second, third, fourth, fifth, and sixth) might be eliminated using a phase-fitting technique. The new approach, which is referred to as the economical method, targets maximizing algebraic order (AOR) and reducing function evaluations (FEvs). The one-of-a-kind approach is demonstrated by Equation PF6DPFN142SPS.The proposed method is infinitely periodic i.e. P-Stable. To many periodic and/or oscillatory problems, the suggested strategy can be applied. Using this innovative method, the difficult issue of Schrödinger-type coupled differential equations was tackled in quantum chemistry. Every step of the new approach only requires 5FEvs to execute, making it a economic algorithm. By accomplishing a AOR of 14, this allows us to greatly enhance our current situation.

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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.