A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation
文献类型：期刊论文
| 作者 | Bai, Shuming; Xie, Weiwei; Shi, Qiang |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2014-10-02 |
| 卷号 | 118期号:39页码:9262-9271 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp503522g |
| 英文摘要 | Starting from the mixed quantum-classical Liouville (MQCL) equation, we derive a new trajectory branching method as a modification to the conventional mean field approximation. In the new method, the mean field approximation is used to propagate the mixed quantum-classical dynamics for short times. When the mean field description becomes invalid, new trajectories are added in the simulation by branching the single trajectory into multiple ones. To achieve this, a new set of variables are defined to monitor the deviations of the dynamics on different potential energy surfaces from the reference mean field trajectory, and their equations of motion are derived from the MQCL equation based on the method of first moment expansion. The new method is tested on several one-dimensional two surface problems and is shown to correctly solve the problem of the mean field approximation in several cases. |
| 语种 | 英语 |
| WOS记录号 | WOS:000342651200042 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/53209]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shi, Qiang |
| 作者单位 | Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bai, Shuming,Xie, Weiwei,Shi, Qiang. A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9262-9271. |
| APA | Bai, Shuming,Xie, Weiwei,&Shi, Qiang.(2014).A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9262-9271. |
| MLA | Bai, Shuming,et al."A New Trajectory Branching Approximation To Propagate the Mixed Quantum-Classical Liouville Equation".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9262-9271. |
入库方式： OAI收割
来源：化学研究所
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