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Variational path integral molecular dynamics and hybrid Monte Carlo algorithms
https://doi.org/10.24517/00010845
https://doi.org/10.24517/0001084592a3a411-b5de-49a7-abcf-b8e34feeab1c
名前 / ファイル | ライセンス | アクション |
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SC-PR-MIURA-S-074114.pdf (787.8 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 | Variational path integral molecular dynamics and hybrid Monte Carlo algorithms | |||||
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 | 10.24517/00010845 | |||||
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 Chemical Physics 巻 145, 号 7, p. 074114, 発行日 2016-08-21 |
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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 | 10.1063/1.4961149 | |||||
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 the present study, variational path integral molecular dynamics and associated hybrid Monte Carlo (HMC) methods have been developed on the basis of a fourth order approximation of a density operator. To reveal various parameter dependence of physical quantities, we analytically solve one dimensional harmonic oscillators by the variational path integral; as a byproduct, we obtain the analytical expression of the discretized density matrix using the fourth order approximation for the oscillators. Then, we apply our methods to realistic systems like a water molecule and a para-hydrogen cluster. In the HMC, we adopt two level description to avoid the time consuming Hessian evaluation. For the systems examined in this paper, the HMC method is found to be about three times more efficient than the molecular dynamics method if appropriate HMC parameters are adopted; the advantage of the HMC method is suggested to be more evident for systems described by many body interaction. © 2016 Author(s). | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | after 12 months embargo | |||||
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 |