报告题目：Excited state electron-ion quantum dynamics

报 告 人：孟胜，中国科学院物理研究所

报告时间：2015年9月24日10：00

报告地点：理科楼C109会议室

报告摘要：Real-time time-dependent density functional theory (TDDFT) has been implemented using local atomic basis, which enables large scale simulations on electron-ion dynamics at more realistic complex interface systems. The electron-ion evolution is driven by a Hamiltonian that builds upon excited state electron density. This allows us to demonstrate the working principles of hybrid solar cells especially that involving charge separation and collection dynamics purely based on quantum mechanics. The method also yields precise prediction of the timescale for ultrafast electron injection from chromophores to semiconductors, in response to various interface structural details (molecular size, anchor group, binding mode, defects) and environment (excitation level, solvents). Consequently we could build a “virtual solar cell” producing macroscopic current-voltage relationships with only input being molecular composition. The methods are also used for investigating ultrafast electron transfer in dichalcogenides heterostructures and plasmonic molecular splitting.