2012年12月
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
The Journal of Chemical Physics
- ,
- 巻
- 137
- 号
- 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
- ID情報
-
- DOI : 10.1063/1.4734313
- ISSN : 0021-9606
- Web of Science ID : WOS:000312491400007