报告题目：Excited State Dynamics in Hybrid Nanoscale Materials: Time-Domain Ab Initio Studies
报告人：Oleg V. Prezhdo
Oleg V. Prezhdo obtained a Diploma in Theoretical Chemistry in 1991 from Kharkiv National University, Ukraine, under Anatoly Luzanov from the quantum chemistry school originated by Vladimir Fock. He completed his Ph.D. with Peter Rossky at the University of Texas, Austin. After a postdoctoral fellowship with John Tully at Yale University, he joined the chemistry department at the University of Washington in 1998, achieving Associate and Full Professor in 2002 and 2005. In 2008, he was elected Fellow of the American Physical Society, in 2010 was offered Senior Professorship at the University of Rochester, and in 2014 moved to the University of Southern California. He is serving as editor for the Journal of Physical Chemistry since 2008, the Journal of Physical Chemistry Letters since 2011, and Surface Science Reports since 2012. Recipient of multiple national and international awards, he held invited professorships in France, Germany, Japan, Ukraine and China. His current Web-of-Science h-index is 65. His research interests range from fundamental aspects of semiclassical physics, to excitation dynamics in nano-scale and biological systems.
Excited state dynamics play key roles in numerous novel molecular and nanoscale materials designed for photovoltaics, photocatalysis, electronics, spintronics and many other applications. Controlling these far-from-equilibrium processes and steering them in desired directions require understanding of material’s dynamical response on the nanometer scale and with fine time resolution. We couple real-time time-dependent density functional theory for the evolution of electrons with non-adiabatic molecular dynamics for atomic motions to model such non-equilibrium response in the time-domain and at the atomistic level. The talk will describe the basics of the simulation methodology and will discuss several exciting applications among the broad variety of systems and processes studied in our group, including semiconducting and metallic quantum dots, hybrid organic/inorganic perovskites, transition metal dichalcogenides, metallic and semiconducting films, graphene, carbon nanotubes, molecular crystals and assemblies used in singlet fission, organic polymers, etc. Photo-induced charge and energy transfer, Auger-type processes, energy losses and charge recombination create many challenges due to large differences between molecular and periodic, and organic and inorganic matter. Our simulations provide a unifying description of quantum dynamics on the nanoscale, characterize the timescales and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems.