A new type of energy-preserving integrators for quasi-bi-Hamiltonian systems

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Mathematical Chemistry Pub Date : 2024-05-15 DOI:10.1007/s10910-024-01624-6
Kai Liu, Ting Fu, Wei Shi, Xuhuan Zhou
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Abstract

Energy-preserving algorithms, as one of the core research areas in numerical ordinary differential equations, have achieved great success by many methods such as symplectic methods and discrete gradient methods. This paper considers the numerical integration of quasi-bi-Hamiltonian systems, which, as a generalization of bi-Hamiltonian systems, can be expressed in two distinct ways: \({\dot{y}} = P _ { 1 } ( y ) \nabla H _ { 2 }(y) = \frac{1}{\rho (y)}P _ { 2 } ( y ) \nabla H _ { 1 }(y)\). The quasi-bi-Hamiltonian systems have two Hamiltonians \(H_1(y)\) and \(H_2(y)\). Conventional discrete gradient methods can only preserve one Hamiltonian at a time. In this paper, based on discrete gradient and projection, new energy-preserving integrators that can preserve the two Hamiltonians simultaneously are proposed. They show better qualitative behaviours than traditional discrete gradient methods do. Numerical integrations of Hénon-Heiles type systems and the Korteweg-de Vries (KdV) equation are conducted to show the effectiveness of the new integrators in comparison with traditional discrete gradient methods.

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准双哈密尔顿系统的新型能量守恒积分器
保能算法是数值常微分方程的核心研究领域之一,许多方法如交映法和离散梯度法等都取得了巨大成功。本文考虑准双哈密顿系统的数值积分问题,作为双哈密顿系统的广义,准双哈密顿系统可以用两种不同的方法表示:\P _ { 1 } ( y ) \nabla H _ { 2 }(y) = \frac{1}{\rho (y)}P _ { 2 }( y ) \nabla H _ { 1 }(y)\).准双哈密顿系统有两个哈密顿(Hamiltonians):\(H_1(y)\) 和\(H_2(y)\)。传统的离散梯度法一次只能保留一个哈密顿。本文基于离散梯度法和投影法,提出了能同时保留两个哈密顿的新能量保留积分器。与传统的离散梯度法相比,它们显示出更好的定性行为。本文对 Hénon-Heiles 型系统和 Korteweg-de Vries (KdV) 方程进行了数值积分,以显示新积分器与传统离散梯度法相比的有效性。
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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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