ID 59982
著者
Misawa, Masaaki Graduate School of Natural Science and Technology, Okayama University ORCID Kaken ID publons researchmap
Fukushima, Shogo Department of Physics, Kumamoto University
Koura, Akihide Department of Physics, Kumamoto University
Shimamura, Kohei Department of Physics, Kumamoto University
Shimojo, Fuyuki Department of Physics, Kumamoto University
Tiwari, Subodh Collaboratory for Advanced Computing and Simulations, University of Southern California
Nomura, Ken-ichi Collaboratory for Advanced Computing and Simulations, University of Southern California
Kalia, Rajiv K. Collaboratory for Advanced Computing and Simulations, University of Southern California
Nakano, Aiichiro Collaboratory for Advanced Computing and Simulations, University of Southern California
Vashishta, Priya Collaboratory for Advanced Computing and Simulations, University of Southern California
抄録
The use of artificial neural network (ANN) potentials trained with first-principles calculations has emerged as a promising approach for molecular dynamics (MD) simulations encompassing large space and time scales while retaining first-principles accuracy. To date, however, the application of ANN-MD has been limited to near-equilibrium processes. Here we combine first-principles-trained ANN-MD with multiscale shock theory (MSST) to successfully describe far-from-equilibrium shock phenomena. Our ANN-MSST-MD approach describes shock-wave propagation in solids with first-principles accuracy but a 5000 times shorter computing time. Accordingly, ANN-MD-MSST was able to resolve fine, long-time elastic deformation at low shock speed, which was impossible with first-principles MD because of the high computational cost. This work thus lays a foundation of ANN-MD simulation to study a wide range of far-from-equilibrium processes.
備考
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.0c00637.
This fulltext is available in May 2021.
発行日
2020-05-22
出版物タイトル
Journal of Physical Chemistry Letters
11巻
11号
出版者
American Chemical Society
開始ページ
4536
終了ページ
4541
ISSN
1948-7185
NCID
AA1260018X
資料タイプ
学術雑誌論文
言語
English
OAI-PMH Set
岡山大学
論文のバージョン
Author
PubMed ID
DOI
Web of Science KeyUT
関連URL
isVersionOf https://doi.org/10.1021/acs.jpclett.0c00637
助成機関名
科学技術振興機構
文部科学省
助成番号
JPMJCR18I2
20K14378
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