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Revisiting first principles van der Waals corrections based on maximally localized Wannier functions
https://repo.qst.go.jp/records/2000928
https://repo.qst.go.jp/records/2000928af6d06b1-5d7c-47fd-9102-7e608a849134
| Item type | 学術雑誌論文 / Journal Article(1) | |||||||
|---|---|---|---|---|---|---|---|---|
| 公開日 | 2025-05-07 | |||||||
| タイトル | ||||||||
| タイトル | Revisiting first principles van der Waals corrections based on maximally localized Wannier functions | |||||||
| 言語 | en | |||||||
| 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 |
Ikeda Takashi
× Ikeda Takashi
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| 抄録 | ||||||||
| 内容記述タイプ | Abstract | |||||||
| 内容記述 | The dependence of structural and dynamical properties of ambient water on the scaling factor γs introduced in the formulation of van der Waals (vdW) corrections based on maximally localized Wannier functions was systematically investigated by performing conventional first principles MD and ring-polymer MD simulations at constant NPT conditions. We find that our small modification allows to improve the description of both the structural and dynamical properties by slightly reducing the average density to ?0.97 g/cm3, which is realized by choosing the γs value appropriately. The findings of this study can contribute to improving the reliability of first principles simulations. | |||||||
| 書誌情報 |
Chemical Physics Letters 巻 839, p. 141134-1-141134-7, 発行日 2024-02 |
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| 出版者 | ||||||||
| 出版者 | Elsevier | |||||||
| ISSN | ||||||||
| 収録物識別子タイプ | ISSN | |||||||
| 収録物識別子 | 1873-4448 | |||||||
| DOI | ||||||||
| 識別子タイプ | DOI | |||||||
| 関連識別子 | 10.1016/j.cplett.2024.141134 | |||||||
