Stability of the minimum energy path

DOI10.1007/S00211-023-01391-7MaRDI QIDQ6191364zbMATH OpenOpenAlexFDO

Authors Xuanyu Liu, Huajie Chen, C. Ortner

Publication date 9 February 2024

Published in Numerische Mathematik (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2204.00984

zbMATH Keywords

potential energy landscapetransition mechanisms

Mathematics Subject Classification ID

Simulation of dynamical systems (37M05) Computational methods for invariant manifolds of dynamical systems (37M21) Numerical nonlinear stabilities in dynamical systems (65P40)

Abstract: 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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Cites work

• A priori and a posteriori analysis of the quasinonlocal quasicontinuum method in 1D
• Analysis of boundary conditions for crystal defect atomistic simulations
• Geometry equilibration of crystalline defects in quantum and atomistic descriptions
• Kramers law: validity, derivations and generalisations
• Stability and Convergence of the String Method for Computing Minimum Energy Paths
• The string method as a dynamical system
• Theoretical Numerical Analysis

Cited in

(2)

• Curvature-driven pathways interpolating between stationary points: the case of the pure spherical 3-spin model
• Improved high-index saddle dynamics for finding saddle points and solution landscape

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