结合MCTDH方法和优化控制理论,以具有三个电子能级,三个振动自由度的吡嗪分子为例,模拟了优化飞秒激光作用下的量子分子动力学过程.在对多维两能级系统的优化控制模拟的基础上,以三能级中的两个激发态为目标态,考虑了不同的目标态对多维系统量子动力学过程的影响.
With the combination of the optimal control theory and MCTDH method, optimal controlling of multi-dimensional multi-state molecule such as pyrazine is realized. The quantum dynamics of this molecule under the excitation of optimal pulse is simulated. On the basis of the simulation of two-state multi-dimensional system, we consider the two excited states as target states, and the effect of target state on the quantum dynamics is discussed.