Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Inter-Atomic Distances
| Autor: | Aki Vehtari, Olli-Pekka Koistinen, Hannes Jónsson, Vilhjálmur Ásgeirsson |
|---|---|
| Přispěvatelé: | Probabilistic Machine Learning, University of Iceland, Multiscale Statistical and Quantum Physics, Department of Computer Science, Department of Applied Physics, Aalto-yliopisto, Aalto University |
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Inverse 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Computer Science Applications Kriging 0103 physical sciences Physics::Atomic Physics Statistical physics Physical and Theoretical Chemistry 010306 general physics 0210 nano-technology Energy (signal processing) |
| DOI: | 10.26434/chemrxiv.8850440.v1 |
| Popis: | Calculations of minimum energy paths for atomic rearrangements using the nudged elastic band method can be accelerated with Gaussian process regression to reduce the number of energy and atomic force evaluations needed for convergence. Problems can arise, however, when configurations with large forces due to short distance between atoms are included in the data set. Here, a significant improvement to the Gaussian process regression approach is obtained by basing the difference measure between two atomic configurations in the covariance function on the inverted inter-atomic distances and by adding a new early stopping criterion for the path relaxation phase. This greatly improves the performance of the method in two applications where the original formulation does not work well: a dissociative adsorption of an H2 molecule on a Cu(110) Surface and a diffusion hop of an H2O molecule on an ice Ih(0001) surface. Also, the revised method works better in the previously analyzed benchmark application to rearrangement transitions of a heptamer island on a surface, requiring fewer energy and force evaluations for convergence to the minimum energy path. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|