First Principles Isothermal-Isobaric Centroid Molecular Dynamics Simulation of High Pressure Ices

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Note (General)：: 4th QST International Symposium　-Innovation from Quantum Materials Science-

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Summary, etc.：: We performed Born-Oppenheimer (BO) centroid molecular dynamics (CMD) simulations in the NPT ensemble for high pressure ices VIII, VII, and X at 270 K ...

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Material Type: 文書・図像類
Title: First Principles Isothermal-Isobaric Centroid Molecular Dynamics Simulation of High Pressure Ices
Author/Editor: Ikeda, Takashi
Author Heading: Ikeda, Takashi
Ikeda, Takashi
Publication Date: 2020-11-04
Publication Date (W3CDTF): 2020-11-04
Text Language Code: eng
Target Audience: 一般
Note (General): 4th QST International Symposium　-Innovation from Quantum Materials Science-
Data Provider (Database): 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）
https://irdb.nii.ac.jp
Original Data Provider (Database): 国立研究開発法人量子科学技術研究開発機構 : 量子科学技術研究開発機構学術機関リポジトリ