Papers

Peer-reviewed
Mar, 2018

Exploring a potential energy surface by machine learning for characterizing atomic transport

PHYSICAL REVIEW B
  • Kanamori, Kenta
  • ,
  • Toyoura, Kazuaki
  • ,
  • Honda, Junya
  • ,
  • Hattori, Kazuki
  • ,
  • Seko, Atsuto
  • ,
  • Karasuyama, Masayuki
  • ,
  • Shitara, Kazuki
  • ,
  • Shiga, Motoki
  • ,
  • Kuwabara, Akihide
  • ,
  • Takeuchi, Ichiro

Volume
97
Number
12
Language
English
Publishing type
Research paper (scientific journal)
DOI
10.1103/PhysRevB.97.125124
Publisher
AMER PHYSICAL SOC

We propose a machine-learning method for evaluating the potential barrier governing atomic transport based on the preferential selection of dominant points for atomic transport. The proposed method generates numerous random samples of the entire potential energy surface (PES) from a probabilistic Gaussian process model of the PES, which enables defining the likelihood of the dominant points. The robustness and efficiency of the method are demonstrated on a dozen model cases for proton diffusion in oxides, in comparison with a conventional nudge elastic band method.

Link information
DOI
https://doi.org/10.1103/PhysRevB.97.125124
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000427602000005&DestApp=WOS_CPL
ID information
  • DOI : 10.1103/PhysRevB.97.125124
  • ISSN : 2469-9950
  • eISSN : 2469-9969
  • Web of Science ID : WOS:000427602000005

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