Dissemin is shutting down on January 1st, 2025

Published in

Nanosystems: Physics, Chemistry, Mathematics, p. 925-935

DOI: 10.17586/2220-8054-2016-7-6-925-935

Links

Tools

Export citation

Search in Google Scholar

Minimum energy path calculations with Gaussian process regression

Journal article published in 2016 by Olli-Pekka Koistinen ORCID, Emile Maras, Aki Vehtari, Hannes Jonsson
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Question mark in circle
Preprint: policy unknown
Question mark in circle
Postprint: policy unknown
Question mark in circle
Published version: policy unknown

Abstract

The calculation of minimum energy paths for transitions such as atomic and/or spin rearrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to reduce the computational effort in such calculations, especially when ab initio or electron density functional calculations are used to evaluate the energy since they can require large computational effort. Gaussian process regression is used here to reduce significantly the number of energy evaluations needed to find minimum energy paths of atomic rearrangements. By using results of previous calculations to construct an approximate energy surface and then converge to the minimum energy path on that surface in each Gaussian process iteration, the number of energy evaluations is reduced significantly as compared with regular nudged elastic band calculations. For a test problem involving rearrangements of a heptamer island on a crystal surface, the number of energy evaluationsis reduced to less than a fifth. The scaling of the computational effort with the number of degrees of freedom as well as various possible further improvements to this approach are discussed. ; Peer reviewed