論文

査読有り
2015年8月

First-principles interatomic potentials for ten elemental metals via compressed sensing

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

92
5
開始ページ
054113
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/PhysRevB.92.054113
出版者・発行元
AMER PHYSICAL SOC

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a set of density functional theory (DFT) calculations with machine learning techniques have been proposed. One of these methods is to use compressed sensing to derive a sparse representation for the interatomic potential. This facilitates the control of the accuracy of interatomic potentials. In this study, we demonstrate the applicability of compressed sensing to deriving the interatomic potential of ten elemental metals, namely, Ag, Al, Au, Ca, Cu, Ga, In, K, Li, and Zn. For each elemental metal, the interatomic potential is obtained from DFT calculations using elastic net regression. The interatomic potentials are found to have prediction errors of less than 3.5 meV/atom, 0.03 eV/angstrom, and 0.15 GPa for the energy, force, and the stress tensor, respectively, which enable the accurate prediction of physical properties such as lattice constants and the phonon dispersion relationship.

Web of Science ® 被引用回数 : 52

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.92.054113
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000360267800001&DestApp=WOS_CPL
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/202634
ID情報
  • DOI : 10.1103/PhysRevB.92.054113
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • Web of Science ID : WOS:000360267800001

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