站内搜索 :  加入收藏   设为首页   联系我们   English Version  

图片专题
最新热点
中心动态
科技简讯
学术报告
公告通知

Photoinduced Charge Transfer Dynamics via Linearized Semiclassical Methods

来源:合肥微尺度物质科学国家实验室    浏览次数:0


报告题目   Photoinduced Charge Transfer Dynamics via Linearized Semiclassical Methods
报告人   孙翔 教授
报告人单位   上海纽约大学
报告时间   2018-09-19   9:45
报告地点   合肥微尺度物质科学国家研究中心九楼会议室(9004)
主办单位   合肥微尺度物质科学国家研究中心
报告介绍
报告摘要:
  Photoinduced charge transfer plays a key role in the conversion of solar energy. In this work, we introduce a hierarchy of post-Marcus methods based on the linearized semiclassical (LSC) method for calculating the charge transfer rates in organic photovoltaic material. The LSC approximation provides a flexible, rigorous and self-consistent framework for developing computationally feasible methods, capable of capturing important quantum effects in complex many-body systems. We derived the LSC-based photoinduced charge transfer rates within the framework of equilibrium and nonequilibrium Fermi’s golden rule. The LSC-based methods are compared with fully quantum-mechanical charge transfer rates in benchmarking spin-boson systems. We also showcase the feasibility, accuracy, and robustness of these methods within the context of a realistic molecular application to the carotenoid-porphyrin-fullerene molecular triad in polar organic solvent described in terms of anharmonic force fields. From the charge transfer rate calculations on different levels of approximations, we are able to resolve the photoinduced charge transfer mechanism and test the validity of classic Marcus assumptions, such as parabolic potential surfaces, Condon approximation, and neglecting nuclear dynamical effects.
 
报告人简介:
  孙翔,我校04级化学物理系本科生,2014年于美国布朗大学获博士学位,随后在密芝根大学(安娜堡)、加州大学(圣迭亚哥)做博士后和访问学者研究,于2018年加入上海纽约大学任助理教授,研究兴趣为液相的光谱和动力学理论。

[收藏] [打印] [关闭] [返回顶部]