最小能量路径的稳定性

IF 2.1 2区数学 Q1 MATHEMATICS, APPLIED

Numerische Mathematik Pub Date : 2024-01-09 DOI:10.1007/s00211-023-01391-7

Xuanyu Liu, Huajie Chen, Christoph Ortner

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引用次数: 0

摘要

最小能量路径（MEP）是连接势能图中两个平衡态的最可能的过渡路径。在化学、物理学和材料科学领域，它被广泛用于研究过渡机制和过渡速率。在本文中，我们推导出一个新结果，确定了 MEP 在能量景观扰动下的稳定性。这一结果也为研究 MEPs 的各种数值近似方法（如裸弹性带法和弦法等）的收敛性迈出了关键的一步。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Stability of the minimum energy path

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Stability of the minimum energy path

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.

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来源期刊

Numerische Mathematik 数学-应用数学

CiteScore

4.10

自引率

4.80%

发文量

审稿时长

6-12 weeks

期刊介绍： Numerische Mathematik publishes papers of the very highest quality presenting significantly new and important developments in all areas of Numerical Analysis. "Numerical Analysis" is here understood in its most general sense, as that part of Mathematics that covers: 1. The conception and mathematical analysis of efficient numerical schemes actually used on computers (the "core" of Numerical Analysis) 2. Optimization and Control Theory 3. Mathematical Modeling 4. The mathematical aspects of Scientific Computing