报告人：Oleg V. Prezhdo

报告题目：Ab Initio Quantum Dynamics in Nanoscale Materials

报告摘要：Excited state dynamics play key roles in numerous novel molecular and nanoscale materials designed for optoelectronics and energy 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 discuss exciting applications among the broad variety of systems and processes studied in our group, including metal halide perovskites, transition metal dichalcogenides, semiconducting and metallic quantum dots and films, polymers, molecular crystals, graphene, carbon nanotubes, etc. Photo-induced charge and energy transfer, plasmonic excitations, 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.

报告简介：Oleg Prezhdo obtained Diploma in Theoretical Chemistry from Kharkiv University, Ukraine, in the theory group originating from V. A. Fock. He completed PhD within 4 years with Peter Rossky at UT-Austin. After a 1-year postdoc with John Tully at Yale, he joined University of Washington in 1998, achieving Associate and Full Professor in 2002 and 2005. In 2010 he was offered Senior Professorship at University of Rochester, and in 2014 moved to University of Southern California, where he is Professor of Chemistry, Physics & Astronomy, and Chemical Engineering. He served as an Editor in the Journal of Physical Chemistry and Surface Science Reports. Currently, he is an Executive Editor for the Journal of Physical Chemistry Letters. Recipient of multiple national and international awards, he held visitor positions and professorships in France, Germany, Spain, Ukraine, Japan, China and Luxembourg. With about 500 papers, 400 invited talks, and h-index of 87, his research interests range broadly from semiclassical physics and time-dependent density functional theory, to quantum dynamics and far-from-equilibrium processes in nanoscale, condensed matter, molecular and biological systems.