Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model

Abstract

We present the incorporation of a surrogate Gaussian Process Regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical Nudged Elastic Band (NEB) calculations. In our surrogate model approach, the cost of converging the elastic band no longer scales with the number of moving images on the path. This provides a far more efficient and robust transition state search. In contrast to a conventional NEB calculation, the algorithm presented here eliminates any need for manipulating the number of images to obtain a converged result. This is achieved by inventing a new convergence criteria that exploits the probabilistic nature of the GPR to use uncertainty estimates of all images in combination with the force of the transition state in the analytic potential. Our method is an order of magnitude faster in terms of function evaluations than the conventional NEB method with no accuracy loss for the converged energy barrier values.

10 pages, 4 figures, supplemental material (2 pages, 1 figure, 1 table)

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Nudged elastic band calculations accelerated with Gaussian process regression

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