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Stability of the minimum energy path
Numerische Mathematik ( IF 2.1 ) Pub Date : 2024-01-09 , DOI: 10.1007/s00211-023-01391-7
Xuanyu Liu , Huajie Chen , Christoph Ortner

The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of chemistry, physics, and materials science. In this paper, we derive a novel result establishing the stability of MEPs under perturbations of the energy landscape. The result also represents a crucial step towards studying the convergence of various numerical approximations of MEPs, such as the nudged elastic band and string methods.



中文翻译:

最小能量路径的稳定性

最小能量路径(MEP)是连接势能景观的两个平衡状态的最可能的过渡路径。它已广泛用于研究化学、物理和材料科学领域的转变机制和转变速率。在本文中,我们得出了一个新颖的结果,确定了 MEP 在能源格局扰动下的稳定性。该结果还代表着研究 MEP 的各种数值近似(例如微调弹性带和弦方法)的收敛性的关键一步。

更新日期:2024-01-10
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