論文

査読有り
2014年12月

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+Atoms

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
  • Michiaki Arita
  • ,
  • David R. Bowler
  • ,
  • Tsuyoshi Miyazaki

10
12
開始ページ
5419
終了ページ
5425
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/ct500847y
出版者・発行元
AMER CHEMICAL SOC

The recent progress of linear-scaling or O(N) methods in density functional theory (DFT) is remarkable. Given this, we might expect that first-principles molecular dynamics (FPMD) simulations based on DFT could treat more realistic and complex systems using the O(N) technique. However, very few examples of O(N) FPMD simulations exist to date, and information on the accuracy and reliability of the simulations is very limited. In this paper, we show that efficient and robust O(N) FPMD simulations are now possible by the combination of the extended Lagrangian Born-Oppenheimer molecular dynamics method, which was recently proposed by Niklasson ( Phys. Rev. Lett. 2008, 100, 123004), and the density matrix method as an O(N) technique. Using our linear-scaling DFT code Conquest, we investigate the reliable calculation conditions for accurate O(N) FPMD and demonstrate that we are now able to do practical, reliable self-consistent FPMD simulations of a very large system containing 32768 atoms.

リンク情報
DOI
https://doi.org/10.1021/ct500847y
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000346324000022&DestApp=WOS_CPL
URL
http://orcid.org/0000-0003-3534-4404
ID情報
  • DOI : 10.1021/ct500847y
  • ISSN : 1549-9618
  • eISSN : 1549-9626
  • ORCIDのPut Code : 31834565
  • Web of Science ID : WOS:000346324000022

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