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An efficient computational method for the implementation of a semi-classical instanton approach using discretized path integrals
https://doi.org/10.24517/00010881
https://doi.org/10.24517/000108816da9b8a4-3fbb-4554-8308-db66b82f3b42
| 名前 / ファイル | ライセンス | アクション |
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SC-PR-KAWATSU-T-12030.pdf (372.0 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||
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| 公開日 | 2017-10-03 | |||||||||
| タイトル | ||||||||||
| タイトル | An efficient computational method for the implementation of a semi-classical instanton approach using discretized path integrals | |||||||||
| 言語 | ||||||||||
| 言語 | eng | |||||||||
| 資源タイプ | ||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||
| 資源タイプ | journal article | |||||||||
| ID登録 | ||||||||||
| ID登録 | 10.24517/00010881 | |||||||||
| ID登録タイプ | JaLC | |||||||||
| 著者 |
Kawatsu, Tsutomu
× Kawatsu, Tsutomu× Miura, Shinichi |
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| 著者別表示 |
河津 , 励
× 河津 , 励
× 三浦, 伸一
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| 書誌情報 |
Journal of Physics: Conference Series 巻 454, 号 1, p. 12030, 発行日 2013-01-01 |
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| ISSN | ||||||||||
| 収録物識別子タイプ | ISSN | |||||||||
| 収録物識別子 | 1742-6588 | |||||||||
| DOI | ||||||||||
| 関連タイプ | isIdenticalTo | |||||||||
| 識別子タイプ | DOI | |||||||||
| 関連識別子 | 10.1088/1742-6596/454/1/012030 | |||||||||
| 出版者 | ||||||||||
| 出版者 | Institute of Physics | |||||||||
| 抄録 | ||||||||||
| 内容記述タイプ | Abstract | |||||||||
| 内容記述 | 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. | |||||||||
| 著者版フラグ | ||||||||||
| 出版タイプ | VoR | |||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||
