| 混合量子-经典非绝热动力学理论与应用 |
| |
| 引用本文： | 高靓辉,谢斌斌,方维海. 混合量子-经典非绝热动力学理论与应用[J]. 化学物理学报, 2018, 31(1): 12-26 |
| |
| 作者姓名： | 高靓辉 谢斌斌 方维海 |
| |
| 作者单位： | 北京师范大学化学学院, 理论及计算光化学教育部重点实验室, 北京 100875,北京师范大学化学学院, 理论及计算光化学教育部重点实验室, 北京 100875,北京师范大学化学学院, 理论及计算光化学教育部重点实验室, 北京 100875 |
| |
| 摘 要： |
|
| 收稿时间： | 2017-12-06 |
Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics |
| |
| Liang-hui Gao,Bin-bin Xie and Wei-hai Fang. Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics[J]. Chinese Journal of Chemical Physics, 2018, 31(1): 12-26 |
| |
| Authors: | Liang-hui Gao Bin-bin Xie Wei-hai Fang |
| |
| Affiliation: | Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China,Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China and Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China |
| |
| Abstract: | Electronically non-adiabatic processes are essential parts of photochemical process, collisions of excited species, electron transfer processes, and quantum information processing. Various non-adiabatic dynamics methods and their numerical implementation have been developed in the last decades. This review summarizes the most significant development of mixed quantum-classical methods and their applications which mainly include the Liouville equation, Ehrenfest mean-field, trajectory surface hopping, and multiple spawning methods. The recently developed quantum trajectory mean-field method that accounts for the decoherence corrections in a parameter-free fashion is discussed in more detail. |
| |
| Keywords: | Non-adiabatic dynamics Mean-field Surface hopping Decoherence |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
|
点击此处可从《化学物理学报》下载全文 |
|
