Curvature-weighted nudged elastic band method using the Riemann curvature

The nudged elastic band (NEB) method is utilized to find reaction paths (RPs) using discretized intermediate structures called images between a reactant and a product. In fact, NEB calculations do not always converge because of the bent of RPs. Mathematically, more images are needed for complex curves, and here, we focused on the curvature. In this study, we propose a new method for calculating the curvature of the RPs as well as a method for weighting the spring constant of the NEB with the curvature, which we named the curvature weighted NEB (CW-NEB) method. In addition, we will propose the CW-NEB method with the climbing image (CI) method (CW-CI-NEB). To show the efficiency of our method, calculations for the ene-reaction of the CW-CI-NEB method were performed and compared with those of the CI-NEB methods. The CW-CI-NEB methods converged in shorter iteration times than the CI-NEB calculation, which was found by gathering the bent of RPs.

Automated summary

In this study, a new method for calculating the curvature of reaction paths and weighting the spring constant of NEB calculations with curvature is proposed. The efficiency of this method is demonstrated by comparing it with other methods.