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Trajectory-based Simulations of Charge and Energy Transport in Molecular and Condensed Phase Systems

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Date and time May 19, 2020
from 02:00 PM to 03:00 PM
Location Zoom link will be shared
Host Dvira Segal

Aaron Kelly

Department of Chemistry, Dalhousie University


I will present trajectory-based approaches for simulating real-time quantum dynamical processes in molecular and condensed phase systems that are rooted in mean field theory. These methods employ statistical ensembles of trajectories to simulate nonadiabatic processes like charge and energy transfer. We will explore the performance of selected techniques of this type in a variety of scenarios, including exciton transport, exciton dissociation and charge separation, polaron formation, nonequilibrium heat transport in molecular junctions, and molecular optical absorption spectroscopy.

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