Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes

TL;DR

The paper introduces a modified nudged-elastic band method with two climbing images (C2-NEB) that improves the stability, accuracy, and reliability of finding transition states in complex energy landscapes, especially when traditional methods fail.

Contribution

The paper presents a novel C2-NEB method with two climbing images, enhancing transition state detection in complex energy landscapes over existing single climbing image approaches.

Findings

C2-NEB finds transition states with higher stability and accuracy.

C2-NEB guarantees opposite approach directions to the transition state.

C2-NEB estimates accuracy using three key images.

Abstract

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and accuracy. However, C2-NEB is suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS but guarantees that the climbing images approach it from the opposite sides along the MEP, and it estimates accuracy from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB (SS-NEB).