論文

査読有り
2017年7月

Selected configuration interaction method using sampled first-order corrections to wave functions

JOURNAL OF CHEMICAL PHYSICS
  • Yuhki Ohtsuka
  • ,
  • Jun-ya Hasegawa

147
3
開始ページ
034102
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.4993214
出版者・発行元
AMER INST PHYSICS

A new selected configuration interaction (CI) method was proposed for the potential energy surfaces of quasi-degenerate and excited states. Slater determinants are generated by sampling the first-order corrections to the target-state wave functions using the quantum Monte Carlo method in determinant space. As in the Monte Carlo (MC) CI method, the wave function is improved at each iteration by generating new determinants and applying a pruning step. Compared to the random generation in the MCCI calculations, the number of iterations before convergence is significantly reduced. Regarding the potential energy curves of the ground and excited states of C-2, the non-parallelity errors were sufficiently small, thus indicating the method's applicability to the calculations of potential energy surfaces. Published by AIP Publishing.

リンク情報
DOI
https://doi.org/10.1063/1.4993214
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000406129100005&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.4993214
  • ISSN : 0021-9606
  • eISSN : 1089-7690
  • Web of Science ID : WOS:000406129100005

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