讲座题目：Ab initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems
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 such multi-dimensional dynamics at the atomic scale. Combining the real-time time-dependent Density Functional Theory (TDDFT) with fewest surface hopping scheme, we develop timedependent 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 timedependent 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.
Jin Zhao received her B.S. degree from University of Science and Technology of China (USTC) in physics in 1998. After that she completed her Ph.D. work with Prof. J. G. Hou and Prof. Jinlong Yang in 2003 in USTC. For the Ph.D. degree she mainly worked on theoretical research of the electronic properties of small molecules and nanoclusters with cooperation with STM experiments. In March 2004, she joined the research group of Prof. Hrvoje Petek at the University of Pittsburgh. In March 2010, she returned to USTC as a Professor. The focus of her research is the ab initio investigation on the time-dependent dynamics of excited carriers in condensed matter materials.