論文

査読有り
2015年

Optimized multi-site local orbitals in the large-scale DFT program CONQUEST

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • Ayako Nakata
  • ,
  • David R. Bowler
  • ,
  • Tsuyoshi Miyazaki

17
47
開始ページ
31427
終了ページ
31433
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1039/c5cp00934k
出版者・発行元
ROYAL SOC CHEMISTRY

We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Theory Comput., 2014, 10, 4813]. The coefficients were determined by using the local filter diagonalization (LFD) method [Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205104]. We analyse the effect of numerical optimization of the coefficients produced by the LFD method. Tests on crystalline silicon, a benzene molecule and hydrated DNA systems show that the optimization improves the accuracy of the multi-site support functions with small cutoffs. It is also confirmed that the optimization guarantees the variational energy minimizations with multi-site support functions.

リンク情報
DOI
https://doi.org/10.1039/c5cp00934k
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000365410100007&DestApp=WOS_CPL
URL
http://orcid.org/0000-0003-3534-4404
ID情報
  • DOI : 10.1039/c5cp00934k
  • ISSN : 1463-9076
  • eISSN : 1463-9084
  • ORCIDのPut Code : 31834561
  • Web of Science ID : WOS:000365410100007

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