The application of a fourteenth-order phase-fitting approach to enhance chemical problem-solving

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2025-01-31 DOI:10.1007/s10910-024-01701-w

Chia-Liang Lin, T. E. Simos

引用次数: 0

Abstract

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 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.