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タイトル: An efficient computational method for the implementation of a semi-classical instanton approach using discretized path integrals
著者: Kawatsu, T.
Miura, Shinichi
発行日: 2013年
出版社(者): Institute of Physics
雑誌名: Journal of Physics: Conference Series
ISSN: 1742-6588
巻: 454
号: 1
開始ページ: 12030
抄録: In the present paper, a numerical method for a semi-classical instanton method was examined. We implemented the instanton approach using discretized path integrals. The computational accuracy of the method is controlled by the following two parameters: the imaginary time duration (τ) and the time increment (Δτ), which represents the discretized path integral. To obtain accurate results, a long τ must be used in combination with a short Δτ; however, because the computational cost is virtually proportional to τ/Δτ, the instanton calculations were computationally expensive under these conditions. In the present study, we propose a method that reduces the computational cost and represents long τ instanton trajectories by employing an extended instanton trajectory from calculations based on a short τ. We applied the method to calculate tunnel splitting in a HO2 hydrogen transfer reaction using the double many-body extension IV potential as a validation.
DOI: 10.1088/1742-6596/454/1/012030
URI: http://hdl.handle.net/2297/36258
資料種別: Journal Article
版表示: publisher
出現コレクション:1.査読済論文(理)

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