十四阶相拟合方法的应用,以提高化学问题的解决

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Chia-Liang Lin, T. E. Simos
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引用次数: 0

摘要

通过使用一种考虑衰落相位滞后的策略,相位滞后及其所有高达6阶的导数都可以消除。成本效率方法是一种旨在提高代数阶数(AOR)和减少函数求值(FEVs)的新策略。这种独一无二的方法的符号表示是PF6DPHFITN142SPS。这种方法是无限周期的,因为它是p稳定的。所提出的方法具有足够的通用性,可以解决大量的周期和振荡问题。该方法用于解决量子化学中Schrödinger-type耦合微分方程的难题。考虑到每个阶段只需要\(5 \, FEVs\),新方法可以被视为一种具有成本效益的策略。AOR为14,我们可以大大改善我们目前的状况。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The application of a fourteenth-order phase-fitting approach to enhance chemical problem-solving

By using a strategy that accounts for fading phase-lag, phase-lag and all of its derivatives up to order six can be eliminated. The cost-efficient approach is a new strategy whose aims are to boost algebraic order (AOR) and reduce function evaluations (FEVs). The symbolic representation of the one-of-a-kind approach is PF6DPHFITN142SPS. This method is infinitely periodic since it is P-Stable. The proposed method is general enough to address a large class of periodic and oscillatory problems. This new method was used to solve the difficult problem of Schrödinger-type coupled differential equations in quantum chemistry. Given that each stage only requires \(5 \, FEVs\), the new method could be seen as a cost-effective strategy. With a AOR of 14, we can greatly enhance our current situation.

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来源期刊
Journal of Mathematical Chemistry
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.
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