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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

このアイテムを引用あるいはリンクする場合は次の識別子を使用してください。 http://hdl.handle.net/2297/36258



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