Improving chemical problem-solving through the use of a fourteenth-order phase-fitting method

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-12-23 DOI:10.1007/s10910-024-01694-6

Dan Tan, Haiming Liu, Chia-Liang Lin, T. E. Simos

引用次数: 0

Abstract

It is possible to eliminate phase-lag and all of its derivatives up to order five by employing a method that takes fading phase-lag into consideration. Improving algebraic order (AOR) and decreasing function evaluations (FEvs) are the goals of the new method called the cost-efficient approach. The unique method is illustrated by the symbol PF5DPHFITN142SPS. This approach is P-Stable, which means it is infinitely periodic. A wide variety of periodic and oscillatory issues can be solved using the suggested approach. The challenging problem of Schrödinger-type coupled differential equations in quantum chemistry was tackled using this novel approach. With only \(5\,FEvs\) needed to complete each step, the new method could be considered as a cost-effective approach. An AOR of 14 allows us to significantly improve our present condition.

查看原文本刊更多论文

通过采用一种考虑到消逝相位滞后的方法，有可能消除相位滞后及其五阶以下的所有导数。改进代数阶数（AOR）和减少函数求值（FEvs）是被称为成本效益方法的新方法的目标。这种独特的方法用符号 PF5DPHFITN142SPS 表示。这种方法是 P-稳定的，这意味着它是无限周期的。使用所建议的方法可以解决各种周期性和振荡性问题。量子化学中薛定谔型耦合微分方程的难题就是用这种新方法解决的。由于完成每一步只需要（5\,FEvs\），新方法可以被认为是一种经济有效的方法。14 的 AOR 使我们能够显著改善目前的条件。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

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.