Ab initio instanton rate theory made efficient using Gaussian process regression-Reference-Cited by-同舟云学术

Ab initio instanton rate theory made efficient using Gaussian process regression

Published:2018 Issue: Volume:212 Page:237-258
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Laude Gabriel¹²³⁴⁵,Calderini Danilo¹²³,Tew David P.⁶⁷⁸,Richardson Jeremy O.¹²³^ORCID

Affiliation:

1. Laboratory of Physical Chemistry

2. ETH Zurich

3. Switzerland

4. On exchange from School of Chemistry

5. University of Edinburgh

6. Max-Planck-Institut für Festkörperforschung

7. 70569 Stuttgart

8. Germany

Abstract

In this paper, we describe how we use Gaussian process regression to fit a local representation of the potential energy surface and thereby obtain the instanton rate using only a small number of ab initio calculations.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00085A

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