基于GPUs的四原子非绝热反应量子态分辨的散射动力学研究

非绝热效应在化学反应中具有非常重要的作用，也一直是各个化学领域研究的前沿和难点。目前非绝热量子动力学计算已经在很多三原子体系上实现，但是四原子或者更多原子体系的研究，因为其计算量大,需要时间多，在计算上仍然是很大的挑战。另外，为了能够给出碰撞过程中的详细动力学信息，我们需要对体系进行态态量子动力学计算，这样又进一步增加了计算的难度。GPUs(Graphics Processing Units)能够提供数百个计算核心提高计算效率，所以在本项目中我们将自主编写一套四原子体系非绝热态态量子动力学程序，并实现GPUs/CPUs并行化。在程序的调试、测试过程中，我们将发展新的坐标变化方法，比较不同的坐标变换方法在消耗内存，计算时间方面的差别，希望能够提高计算效率。最后，我们将应用该程序研究几个典型的四原子碰撞非绝热反应，给出反应的详细动力学信息，讨论非绝热效应对四原子碰撞反应的影响，揭示反应的机理。

Nonadiabatic effect is of great importance in fundamental chemical reactions and has been the frontier in chemical research. Although nonadiabatic quantum dynamical calculations have been applied in many benchmark triatomic systems, investigations on tetra-atomic systems or even more complicated polyatomic systems remain great challenges in dynamical calculations. As is known, the state-to-state quantum dynamical results provide the most detailed description of the reaction. However, the dynamical calculations of the theoretical research need a lot of computer memory and can be time consuming. Therefore, in the present project the state-to-state nonadiabatic process of the tetra-atomic system will be developed and parallelly implemented on GPUs(Graphics Processing Units).The efficiency of the wave-packet transformation between the reactant and product coordinates will be raised for saving time when the dynamics code is debugged.The present code will be also be compared with the previous one in the computing speed and computing capacity. In the end, the detailed dynamical information of several prototype tetra-atomic reactions will be obtained with the present code. In the meanwhile, the influence of the nonadiabatic effect on the tetra-atomic reactions and the mechanism of the reactions will also be discussed in the project.