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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/10832
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| タイトル: | Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods |
| 著者: | Ohwaki, Tsukuru
Otani, Minoru
Ikeshoji, Tamio
Ozaki, Taisuke |
| キーワード: | large-scale molecular dynamics
effective screening medium method
O(N) density functional theory
H-Si(111) electrode
high-capacity Li-ion secondary batteries |
| 発行日: | 2012-04-02 |
| 出版者: | American Institute of Physics |
| 誌名: | Journal of Chemical Physics |
| 巻: | 136 |
| 号: | 13 |
| 開始ページ: | 134101-1 |
| 終了ページ: | 134101-9 |
| DOI: | 10.1063/1.3698583 |
| 抄録: | A method for large-scale first-principles molecular dynamics (MD) simulations on electrochemical systems has been developed by combining the effective screening medium (ESM) method with O(N) density functional theory (DFT). This implementation has been significantly simplified by the introduction of neutral atom potentials, which minimizes the modifications to existing DFT code. In order to demonstrate ability of this implementation, it has been applied to an electrochemical system consisting of a H-Si(111) electrode, which is a candidate anode for high-capacity Li-ion secondary batteries, and a propylene carbonate (PC) solvent to simulate how PC molecules in the vicinity of the electrode surface respond to an imposed electric field. The large-scale MD simulation clearly demonstrates that the combination of the ESM and O(N) DFT methods provides a useful tool for first-principles investigation of complicated electrochemical systems such as high-capacity batteries. |
| Rights: | Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Tsukuru Ohwaki, Minoru Otani, Tamio Ikeshoji, and Taisuke Ozaki, Journal of Chemical Physics, 136(13), 134101 (2012) and may be found at http://dx.doi.org/10.1063/1.3698583 |
| URI: | http://hdl.handle.net/10119/10832 |
| 資料タイプ: | publisher |
| 出現コレクション: | z10-10-1. 雑誌掲載論文 (Journal Articles)
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