A new predictor–corrector algorithm for the solution of the Schrödinger equation and related problems

IF 2 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2026-02-03 DOI:10.1007/s10910-025-01769-y

Chia-Liang Lin, Theodore E. Simos

引用次数: 0

Abstract

This study presents a novel low-order strategy for the Adams–Bashforth–Moulton predictor–corrector. The functions \(\left[ 1, \, e^{I\, v \, x}, \, x\, e^{I\, v \, x} \right] \) can be linearly merged utilizing this novel approach. The stability zones for the novel approach have been delineated. The challenging Schrödinger-type coupled differential equations problem was addressed in quantum chemistry using this novel method.

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求解Schrödinger方程及相关问题的一种新的预测校正算法

本研究提出了Adams-Bashforth-Moulton预测校正器的一种新颖的低阶策略。函数\(\left[ 1, \, e^{I\, v \, x}, \, x\, e^{I\, v \, x} \right] \)可以利用这种新颖的方法进行线性合并。新方法的稳定区已被划定。利用这种新方法解决了量子化学中具有挑战性的Schrödinger-type耦合微分方程问题。

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.