論文

査読有り
2014年7月

Sparse representation for a potential energy surface

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

90
2
開始ページ
024101
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.90.024101
出版者・発行元
AMER PHYSICAL SOC

We propose a simple scheme to estimate the potential energy surface (PES) for which the accuracy can be easily controlled and improved. It is based on model selection within the framework of linear regression using the least absolute shrinkage and selection operator (LASSO) technique. Basis functions are selected from a systematic large set of candidate functions. The sparsity of the PES significantly reduces the computational cost of evaluating the energy and force in molecular dynamics simulations without losing accuracy. The usefulness of the scheme for describing the elemental metals Na and Mg is clearly demonstrated.

Web of Science ® 被引用回数 : 54

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.90.024101
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000339167600001&DestApp=WOS_CPL
ID情報
  • DOI : 10.1103/PhysRevB.90.024101
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • Web of Science ID : WOS:000339167600001

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