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Finite-size dependence of the bridge function extracted from molecular dynamics simulations
http://hdl.handle.net/2297/1706
http://hdl.handle.net/2297/1706de62cfdb-5a8c-4d52-ae4a-ae6cc3361c47
名前 / ファイル | ライセンス | アクション |
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SC-PR-HIWATARI-Y-e061201.pdf (59.3 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 | Finite-size dependence of the bridge function extracted from molecular dynamics simulations | |||||
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 | |||||
著者 |
Baumketner, A.
× Baumketner, A.× Hiwatari, Yasuaki |
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提供者所属 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 金沢大学理学部 | |||||
書誌情報 |
Physical Review E 巻 63, 号 6, p. 061201-1-061201-4, 発行日 2001-06-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 15393755 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1103/physreve.63.061201 | |||||
その他の識別子 | ||||||
内容記述タイプ | Other | |||||
内容記述 | AA11558033 | |||||
出版者 | ||||||
出版者 | The American Physical Society | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The bridge function for liquid sodium at T5373 K is obtained by using the mean spherical approximation to extrapolate the pair distribution function ~PDF!, calculated in molecular dynamics ~MD! simulations, beyond the half simulation box length for two sizes of the MD system. The bridge function is found to strongly depend on the total number of particles used in the simulation cell. This dependency leads to a spurious maximum of the static structure factor at long wavelengths, obtained from the reference hypernetted-chain approximation ~RHNC! with the MD system used as a reference system ~RHNC-MD!. A simple self-consistent procedure, proposed to account for the finite-size effects in the bridge function, allows one to efficiently correct the RHNC-MD static structure factor for all unphysical manifestations. | |||||
権利 | ||||||
権利情報 | © 2001 The American Physical Society | |||||
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 |