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Efficient algorithms for semiclassical instanton calculations based on discretized path integrals
https://doi.org/10.24517/00010844
https://doi.org/10.24517/00010844a503a50f-34e4-44c3-9066-659ea5d640e1
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-MIURA-S-024101.pdf (1.1 MB)
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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 | Efficient algorithms for semiclassical instanton calculations based on 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 | 10.24517/00010844 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Kamibayashi, Yuki
× Kamibayashi, Yuki× Miura, Shinichi |
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| 著者別表示 |
三浦, 伸一
× 三浦, 伸一
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| 書誌情報 |
Journal of Chemical Physics 巻 141, 号 2, p. 024101, 発行日 2014-07-14 |
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| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 0021-9606 | |||||||
| NCID | ||||||||
| 収録物識別子タイプ | NCID | |||||||
| 収録物識別子 | AA00694991 | |||||||
| DOI | ||||||||
| 関連タイプ | isIdenticalTo | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | 10.1063/1.4885437 | |||||||
| 出版者 | ||||||||
| 出版者 | American Institute of Physics | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | Path integral instanton method is a promising way to calculate the tunneling splitting of energies for degenerated two state systems. In order to calculate the tunneling splitting, we need to take the zero temperature limit, or the limit of infinite imaginary time duration. In the method developed by Richardson and Althorpe [J. Chem. Phys. 134, 054109 (2011)], the limit is simply replaced by the sufficiently long imaginary time. In the present study, we have developed a new formula of the tunneling splitting based on the discretized path integrals to take the limit analytically. We have applied our new formula to model systems, and found that this approach can significantly reduce the computational cost and gain the numerical accuracy. We then developed the method combined with the electronic structure calculations to obtain the accurate interatomic potential on the fly. We present an application of our ab initio instanton method to the ammonia umbrella flip motion. © 2014 AIP Publishing LLC. | |||||||
| 内容記述 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | after 12 months embargo | |||||||
| 権利 | ||||||||
| 権利情報 | © 2014 AIP Publishing LLC. | |||||||
| 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 | |||||||
