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Related Experiment Video

Updated: Oct 23, 2025

Design and Application of a Fault Detection Method Based on Adaptive Filters and Rotational Speed Estimation for an Electro-Hydrostatic Actuator

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A modified nudged elastic band algorithm with adaptive spring lengths.

D Mandelli¹, M Parrinello¹

¹Atomistic Simulations, Italian Institute of Technology, Via Morego, 30 16163 Genova, Italy.

The Journal of Chemical Physics

|August 22, 2021

Summary

This summary is machine-generated.

We introduce a modified nudged elastic band (NEB) algorithm that uses the Onsager-Machlup action for adaptive resolution, improving minimum energy path calculations without extra parameters or computational cost.

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Area of Science:

Computational chemistry
Materials science
Chemical physics

Background:

The nudged elastic band (NEB) algorithm is widely used to find minimum energy paths (MEPs) between chemical configurations.
Standard NEB methods often require manual adjustment of parameters to achieve sufficient resolution around critical points.

Purpose of the Study:

To develop a modified NEB algorithm that automatically adapts the resolution of the MEP.
To improve the efficiency and accuracy of MEP calculations by enhancing resolution near saddle points.

Main Methods:

A modified nudged elastic band (NEB) algorithm was developed.
The harmonic band-energy term was replaced with a discretized Onsager-Machlup action.
This modification results in adaptive spring lengths that automatically increase resolution around saddle points.

Main Results:

The modified NEB algorithm achieves adaptive spring lengths, increasing resolution around saddle points.
The method maintains the same computational cost per optimization step as the standard NEB algorithm.
Applications demonstrated accurate MEP calculations for alanine dipeptide isomerization, ethane dehydrogenation, and graphene defect healing.

Conclusions:

The proposed NEB modification offers an efficient and parameter-free approach to accurately determine minimum energy paths.
This adaptive method enhances the resolution of MEPs around saddle points, crucial for understanding reaction mechanisms and material properties.