2022/04/15 by Xuanyu Liu, Liu, Xuanyu, Huajie Chen +3
Decision Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Mathematics #Numerical Analysis (math.NA) #Probabilistic and Robust Engineering Design #Scientific Research and Discoveries
paper · pdf · doi:10.48550/arxiv.2204.07467
openalex publication_date 2022/04/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used schemes to compute MEPs numerically. It approximates an MEP by a discrete set of configuration images, where the discretization size determines both computational cost and accuracy of the simulations. In this paper, we consider a discrete MEP to be a stationary state of the NEB method and prove an optimal convergence rate of the discrete MEP with respect to the number of images. Numerical simulations for the transitions of some several proto-typical model systems are performed to support the theory.