WEKO3
インデックスリンク
アイテム
Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm
https://doi.org/10.24517/00010276
https://doi.org/10.24517/000102766ae27120-4ce1-4edc-a7c8-f5ac54ce797d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-MIURA-S-114308.pdf (492.6 kB)
|
.png)
|
| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
|---|---|---|---|---|---|---|---|---|
| 公開日 | 2017-10-03 | |||||||
| タイトル | ||||||||
| タイトル | Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm | |||||||
| 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 | 10.24517/00010276 | |||||||
| ID登録タイプ | JaLC | |||||||
| 著者 |
Miura, Shinichi
× Miura, Shinichi |
|||||||
| 著者別表示 |
三浦, 伸一
× 三浦, 伸一
|
|||||||
| 提供者所属 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 金沢大学大学院自然科学研究科計算科学 | |||||||
| 提供者所属 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 金沢大学理学部 | |||||||
| 書誌情報 |
Journal of Chemical Physics 巻 126, 号 11, p. 114308-1-114308-10, 発行日 2007-01-01 |
|||||||
| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 0021-9606 | |||||||
| DOI | ||||||||
| 関連タイプ | isIdenticalTo | |||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | https://doi.org/10.1063/1.2713395 | |||||||
| その他の識別子 | ||||||||
| 内容記述タイプ | Other | |||||||
| 内容記述 | 114308 | |||||||
| 出版者 | ||||||||
| 出版者 | American Institute of Physics | |||||||
| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | In this paper, we present a path integral hybrid Monte Carlo (PIHMC) method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids [S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004)] to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Tzranslational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed. © 2007 American Institute of Physics. | |||||||
| 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 | |||||||
