周惠久论坛|Ab initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems
2019-07-03 09:34:12

   

邀请讲座人:赵瑾教授

简介:赵瑾,1998年毕业于中国科学技术大学物理系,2003年于中国科学技术大学理化科学中心获得博士学位(指导教师:侯建国院士,杨金龙教授)。2004年3月起在美国匹兹堡大学Hrvoje Petek教授组内工作。2008年8月起成为匹兹堡大学物理系研究助理教授,2010年初成为中国科学技术大学物理系及合肥微尺度国家实验室教授,匹兹堡大学兼职教授(Adjunct Prof.),并入选百人计划。2013年获基金委优秀青年基金资助。赵瑾教授的研究小组关注于利用第一性原理计算从时间、空间、动量与能量等多个尺度对激发态动力学的超快过程进行描述,同时研究激发态载流子与声子、极化子、缺陷、边界等的相互作用。

【报告题目】Ab initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems

时间: 10:00-12:00 am, July 08th, 2019

地点: 新材料大楼材料学院第一会议室

摘要The ultrafast dynamics of photo-excited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand such multi-dimensional dynamics at the atomic scale. Combining the real-time time-dependent density functional theory (RT-TDDFT) with fewest-switches surface hopping scheme, we develop time-dependent ab initio nonadiabatic molecular dynamics (NAMD) code Hefei-NAMD to simulate the excited carrier dynamics in condensed matter systems. Using this method, we have investigated the interfacial charge transfer dynamics, the electron-hole recombination dynamics and the excited spin-polarized hole dynamics in different condensed matter systems. The time-dependent dynamics of excited carriers are studied in energy, real and momentum spaces. In addition, the coupling of the excited carriers with phonons, defects and molecular adsorptions are investigated. The state-of-art NAMD studies provide unique insights to understand the ultrafast dynamics of the excited carriers in different condensed matter systems at the atomic scale.

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