多原子分子与强激光场相互作用的含时理论

多原子分子与强激光场相互作用的理论研究是当前物理学领域的挑战性的课题，涉及复杂的束缚态、自由态、以及核与多电子耦合的过程，严格的求解薛定谔方程计算量巨大。因此发展相关的近似含时理论方法和数值计算方法具有重要意义。本项目计划从理论上研究多原子分子体系与激光场作用时核与电子的耦合动力学。以我们已经开发用来模拟计算固定核近似下的强激光场下多电子关联动力学的TDRASSCF+MCTDHF_1101软件包为基础，进一步发展核运动与多电子耦合的动力学含时理论以及配套的计算程序。利用这些研究方法和计算程序，研究多原子分子振动模式对强激光场中多电子动力学行为的影响，比如研究核运动对总、单、双电离的影响。研究不同振动模式对高次谐波谱、电子动量谱影响。揭示多原子分子体系与强激光场相互作用的物理学本质。

The theoretical studies of the polyatomic molecules interacting with the strong laser field are challenge topics in physics. It is too time-consuming to simulate the complicated dynamics processing by solving the accurate time dependent schrodinger equation. It is meaningful to develop some approximate theories and some numerical calculations methods. The project will focus on the theoretical studies of the coupled electron-nuclear dynamics in polyatomic molecules interacting with the strong laser filed. Based on the soft package named TDRASSCF + MCTDHF_1101 which can be used to simulate the dynamics of multi-electrons exposing in laser field, we plan to further extend the TDRASSCF + MCTDHF method to a new tool which can be used to study the coupled electron-nuclear dynamics of the polyatomic molecules interacting with external laser field. We focus on the studies of the influences of the vibration modes of polyatomic molecules on the dynamics of the multi-electrons in the strong laser field.