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Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems
https://doi.org/10.24517/00053807
https://doi.org/10.24517/00053807596abae9-2976-4e33-9130-50755400dc7e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-MIURA-S-072322.pdf (569.4 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2019-04-22 | |||||||
| タイトル | ||||||||
| タイトル | Development of a generalized hybrid Monte Carlo algorithm to generate the multicanonical ensemble with applications to molecular systems | |||||||
| 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 | 10.24517/00053807 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Mukuta, Natsuki
× Mukuta, Natsuki× Miura, Shinichi |
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| 著者別表示 |
三浦, 伸一
× 三浦, 伸一
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| 提供者所属 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 金沢大学理工研究域数物科学系 | |||||||
| 書誌情報 |
The Journal of Chemical Physics 巻 149, p. 072322, 発行日 2018-08-21 |
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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 | 10.1063/1.5028466 | |||||||
| 出版者 | ||||||||
| 出版者 | AIP Publishing | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | In the present paper, a generalized hybrid Monte Carlo method to generate the multicanonical ensemble has been developed, which is a generalization of the multicanonical hybrid Monte Carlo (HMC) method by Hansmann and co-workers [Chem. Phys. Lett. 259, 321 (1996)]. The generalized hybrid Monte Carlo (GHMC) method is an equations-of-motion guided Monte Carlo combined with partial momentum refreshment. We successfully applied our multicanonical GHMC to dense Lennard-Jones fluids and a coarse grained protein model. It is found that good computational efficiency can be gained in the case of the acceptance ratio around 60% for the models examined. While a large number of molecular dynamics (MD) steps in a single GHMC cycle is needed to yield good computational efficiency at a large mixing ratio of momenta with thermal noise vectors, corresponding to the original multicanonical HMC method, a small number of MD steps are enough to achieve good efficiency at a small mixing ratio. This property is useful to develop a composite algorithm combining the present GHMC method with other Monte Carlo moves. | |||||||
| 内容記述 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | Embargo Period 12 months | |||||||
| 権利 | ||||||||
| 権利情報 | Copyright © AIP Publishing | |||||||
| 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 | |||||||
| 関連URI | ||||||||
| 識別子タイプ | URI | |||||||
| 関連識別子 | https://aip.scitation.org/doi/10.1063/1.5028466 | |||||||
| 関連名称 | https://aip.scitation.org/doi/10.1063/1.5028466 | |||||||
