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Quantum structural fluctuation in para -hydrogen clusters revealed by the variational path integral method
https://doi.org/10.24517/00050467
https://doi.org/10.24517/00050467d622815f-535f-4563-a524-6c6ff0072786
| 名前 / ファイル | ライセンス | アクション |
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SC-PR-MIURA-S-102333.pdf (803.5 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
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| 公開日 | 2018-04-05 | |||||||
| タイトル | ||||||||
| タイトル | Quantum structural fluctuation in para -hydrogen clusters revealed by the variational path integral method | |||||||
| 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 | 10.24517/00050467 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Miura, Shinichi
× 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 |
Journal of Chemical Physics 巻 148, 号 10, p. 102333, 発行日 2018-03-14 |
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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 | 10.1063/1.5005126 | |||||||
| 出版者 | ||||||||
| 出版者 | American Institute of Physics Inc. | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | In this paper, the ground state of para-hydrogen clusters for size regime N ≤ 40 has been studied by our variational path integral molecular dynamics method. Long molecular dynamics calculations have been performed to accurately evaluate ground state properties. The chemical potential of the hydrogen molecule is found to have a zigzag size dependence, indicating the magic number stability for the clusters of the size N = 13, 26, 29, 34, and 39. One-body density of the hydrogen molecule is demonstrated to have a structured profile, not a melted one. The observed magic number stability is examined using the inherent structure analysis. We also have developed a novel method combining our variational path integral hybrid Monte Carlo method with the replica exchange technique. We introduce replicas of the original system bridging from the structured to the melted cluster, which is realized by scaling the potential energy of the system. Using the enhanced sampling method, the clusters are demonstrated to have the structured density profile in the ground state. © 2018 Author(s). | |||||||
| 内容記述 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | Embargo Periods 12 Months | |||||||
| 権利 | ||||||||
| 権利情報 | Copyright © 2018 Author(s) | |||||||
| 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 | |||||||
