論文

査読有り 筆頭著者 国際共著 国際誌
2012年12月

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

The Journal of Chemical Physics
  • 斉田 謙一郎
  • ,
  • Dmitrii V. Shalashilin

137
22
開始ページ
22A506
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/1.4734313
出版者・発行元
The American Institute of Physics (AIP)

In this article we report the formalism and first implementation of the ab initio multiconfigurational Ehrenfest (AI-MCE) method for simulation of ultrafast nonadiabatic dynamics, which uses the MOLPRO electronic structure program to calculate the potential energy surfaces on the fly. The approach is tested on the benchmark of the excited pi-pi* state dynamics of ethylene producing the dynamics which agree with previous simulations by ab initio multiple spawning technique. The AI-MCE seems to be robust, stable and efficient.

リンク情報
DOI
https://doi.org/10.1063/1.4734313
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000312491400007&DestApp=WOS_CPL
ID情報
  • DOI : 10.1063/1.4734313
  • ISSN : 0021-9606
  • Web of Science ID : WOS:000312491400007

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