非绝热动力学多态轨线方法及其应用

This project aims to further develop the multi-state trajectory approach for nonadiabatic molecular dynamics simulation to improve its accuracy, efficiency, and numerical stability and to realize accurate and efficient long-time atomistic nonadiabatic dynamics simulation on realistic multiple-state molecular systems by means of accurate multi-state coupling models and high efficient enhanced sampling methods; and to implement the multi-state trajectory approach to interesting systems such as singlet exciton fission in organic solar cells to investigate the nonadiabatic dynamics and the underlying mechanisms in excitation energy transfer, providing theoretical insights into the design of new energy materials.

本项目拟发展完善非绝热分子动力学模拟的多态轨线方法，通过开发精确的多态耦合模型以及高效的增强取样技术等手段提高其精度、运算效率及稳定性，实现多电子态实际分子体系原子尺度上长时间非绝热动力学的精确有效模拟。以有机太阳能电池材料激子单重态裂变为例,应用多态轨线方法研究激发态能量传递的非绝热动力学过程和微观机理，为设计开发新能源材料提供理论指导。

本项目拟发展完善非绝热分子动力学模拟的多态轨线方法，通过开发精确的多态耦合模型以及高效的统计取样技术等手段提高其精度、运算效率及稳定性，实现多电子态实际分子体系原子尺度上长时间非绝热动力学的精确有效模拟。以有机太阳能电池材料激子单重态裂变为例,应用多态轨线方法研究激发态能量传递的非绝热动力学过程和微观机理，为设计开发新能源材料提供理论指导。