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Materials Science Research Lecture

Wednesday, April 14, 2021
4:00pm to 5:00pm
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Online Event
Ab Initio Quantum Dynamics in Nanoscale Materials
Oleg Prezhdo, Professor, Chemistry, University of Southern California,

Webinar Link:

https://caltech.zoom.us/j/95708772987

Webinar ID: 957 0877 2987

Abstract:

Excited state dynamics play key roles in numerous molecular and nanoscale materials designed for photovoltaics, photocatalysis, electronics, spintronics and 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, organic polymers, etc. Photo-induced charge and energy transfer, Auger-type processes, energy losses and charge recombination create many challenges, amplified by 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.

More about the Speaker:

Oleg Prezhdo obtained Diploma in Theoretical Chemistry from Kharkiv University, Ukraine, in the theory group founded by 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. 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 invited professorships in France, Germany, Spain, Ukraine, Japan, and China. With over 450 papers and 400 invited talks, and h-index of 77, 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.

For more information, please contact Jennifer Blankenship by email at jennifer@caltech.edu.