論文

2017年11月

Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium

PHYSICAL REVIEW MATERIALS
  • Akira Takahashi
  • ,
  • Atsuto Seko
  • ,
  • Isao Tanaka

1
6
開始ページ
063801
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevMaterials.1.063801
出版者・発行元
AMER PHYSICAL SOC

Machine learning interatomic potentials (MLIPs) based on a large data set obtained by density functional theory calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of MLIPs, although MLIPs have been considered to be simply an accurate black-box description of atomic energy. We also construct the most accurate MLIP of elemental Ti ever reported using a linearized MLIP framework and many angular-dependent descriptors, which also corresponds to a generalization of the modified embedded atom method potential.

Web of Science ® 被引用回数 : 27

リンク情報
DOI
https://doi.org/10.1103/PhysRevMaterials.1.063801
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000416592400001&DestApp=WOS_CPL
ID情報
  • DOI : 10.1103/PhysRevMaterials.1.063801
  • ISSN : 2475-9953
  • Web of Science ID : WOS:000416592400001

エクスポート
BibTeX RIS