报告题目:Non-Adiabatic Molecular Dynamics Investigations on the Excited Carrier Dynamics

报  告  人:赵瑾 (Jin Zhao), 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

报告时间:2018-05-07 10:00

报告地点:物理系理科楼C302报告厅

报告摘要:The ultrafast dynamics of photo-excited charge carriers in condensed matter systems plays an important role in optoelectronics and solar energy conversion. Yet it is challenging to understand the multi-dimensional dynamics in time, energy, real and momentum spaces at the atomic scale. Combining the real-time time-dependent Density Functional Theory (TDDFT) with fewest surface hopping scheme, we use homemade time-dependent ab initio nonadiabatic molecular dynamics code (Hefei-NAMD) to simulate the excited carrier dynamics in different condensed matter systems including two-dimensional vdW heterostructures and molecule/metal oxide interfaces. 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, polarons, defects and molecular adsorptions are investigated. Recently, by combining with path-integral techniques, the nuclear quantum effects have been included in the NAMD simulations. Our state of art NAMD studies provide an atomic insight into the ultrafast dynamics of the excited carriers in condensed matter systems.