Excitation Dynamics in Nanoscale Systems: Atomistic Time-Domain Theory and Simulation

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In this project funded by the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Condensed Matter and Materials Theory program in the Division of Materials Research, Professor Oleg Prezhdo of the University of Southern California is developing new chemical theory and computer simulations of ultrafast dynamics in nanomaterials. These simulations of the electronic and optical properties of nanoscale materials will help to generate a theoretical basis for the development of novel devices for solar energy conversion, electronics and imaging. Professor Prezhdo is applying these methods to study two classes of materials. The first are hybrid perovskites that show record solar cell efficiencies, and the second are two-dimensional materials, such as graphene, which may be used in ultrathin electronic devices. The project also involves aspects of curriculum development, including the design of novel teaching tools for large audiences, and student involvement in energy sciences. Professor Prezhdo is studying the development and testing of new simulation approaches and algorithms with the focus on the quantum properties of condensed phases (such as decoherence), many-particle and super-exchange processes, and non-adiabatic transitions. This research is providing more rigorous treatments of ultrafast non-equilibrium phenomena. He is also working on the implementation and testing of the non-adiabatic molecular dynamics (NAMD) approaches within time-domain density functional theory (TDDFT) with the goal of extending the applicability of NAMD to new problems and larger systems whose electronic structure can be described by ab initio and tight binding DFT. These systems include new types of processes (Auger-assisted electron transfer and related many-particle phenomena) and nanoscale materials. Finally, Professor Preszhdo is using these methods to study the excitation dynamics in perovskites and two-dimensional materials.