We implemented a gradient-based algorithm for finding minimum energy paths (MEPs) using Gaussian process regression (GPR). A subsequent search for transition states can be performed very fast. We describe the algorithm in detail and compare its performance to the nudged elastic band (NEB) method in 27 test systems. Additionally, three different possibilities for an initial guess of the path are evaluated. We found the new optimizer to considerably decrease the number of required energy and gradient evaluations.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.9b08239 | DOI Listing |
Publication Analysis
Top Keywords
gaussian process
8
process regression
8
minimum energy
8
regression minimum
4
energy path
4
path optimization
4
optimization transition
4
transition state
4
state search
4
search implemented
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!