Understanding of multidimensional quantum phenomenon in molecules with many-body quantum wavepacket theory

用多体量子波包理论理解分子中的多维量子现象

• 批准号: 22740272
• 负责人: TAKAHASHI Satoshi
• 金额: $ 2.83万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2010
• 资助国家: 日本
• 起止时间: 2010 至 2012
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22740272/
• 关键词: 化学物理; 分子動力学; 半古典力学; 化学反応

We have established a wavepacket dynamics method based on the Action Decomposed Function (ADF). This method is not accompanied with the integration of the stability matrix, which prevents large scale calculation because of the required numerical efforts to implement. Considering the geometric structure around the classical trajectory, it was found that quantum effect is appropriately incorporated to go beyond the semiclassical singularity. Applying the method to several systems, that include the one with 100 degrees of freedom, we have confirmed the feasibility of our theoretical framework and established the practical basis for revealing multidimensional molecular quantum dynamics in molecules.

建立了一种基于动作分解函数（ADF）的波包动力学方法。该方法不伴有稳定性矩阵的积分，由于需要大量的数值计算，因此避免了大规模的计算。考虑到经典轨迹周围的几何结构，发现适当地加入量子效应以超越半经典奇点。将该方法应用于包括100自由度系统在内的多个系统，证实了理论框架的可行性，为揭示分子中的多维分子量子动力学奠定了实践基础。

项目成果

Towards many dimensional wavepacket theory in chemical dynamics

化学动力学中的多维波包理论

• 发表时间: 2012
• 作者: Minoru Ikehara;Yoshifumi Nogi;Yusuke Suganuma;Robert Dunbar;Boo-Keun Khim;Tim Naish;et al.;Satoshi Takahashi & Kazuo Takatsuka
• 通讯作者: Satoshi Takahashi & Kazuo Takatsuka

量子力学の非線形ダイナミクス

量子力学的非线性动力学

• 发表时间: 2011
• 期刊: 数理科学
• 作者: 高塚和夫;高橋聡
• 通讯作者: 高橋聡

Semiclassical studies in chemical reaction dynamics

化学反应动力学的半经典研究

• 发表时间: 2012
• 作者: B.K. Khim;M. Ikehara;Y. Nogi;KH10-07 Shipboard Scientists;Satoshi Takahashi & Kazuo Takatsuka
• 通讯作者: Satoshi Takahashi & Kazuo Takatsuka

To higher semiclassical theory for dynamics of wavepackets

波包动力学的高等半经典理论

• 发表时间: 2010
• 作者: Nguyen Thanh Phuc;川口由紀;上田正仁;Walter Meissl;高橋聡
• 通讯作者: 高橋聡