Time-Domain Atomistic Theory and Simulation of Excitation Dynamics on the Nanoscale

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Oleg Prezhdo of the University of Rochester is supported by an award from the Chemical Theory, Models and Computational Methods program for the development of novel simulations approaches for nonadiabatic and semiclassical molecular dynamics, their implementation within time-domain density functional theory and the investigation of the fundamental questions posed in the recent time-resolved experiments performed on nanoscale materials. This work provides a detailed, atomistic picture of photo excitation dynamics in real-time and in direct connection with experiment. The research focuses on the quantum properties of condensed phase environments at the nanoscale, such as decoherence, state-specific dynamics, zero-point energy, and non-adiabatic transitions, providing more rigorous treatments of ultrafast phenomena. These methods are applied to the excitation dynamics in novel nanomaterials, including wet-electrons, carbon nanotubes and nanoribbons, and metallic particles.The PI and his coworkers develop methods to study many important features of nanoscale systems. These studies are the first to provide the highly desirable details and understanding of many experimentally observed phenomena, generating the theoretical basis for the development of novel materials and devices. These include solar cells that enhance light harvesting and charge generation due to nanoscale features of the proposed architectures, batteries capable of high power storage as a result of large surface area of the nanoscale materials used, miniature electronic and spintronics devices approaching one atom thickness, and tools for biological imaging, drug delivery and DNA sequencing. The PI also develops novel teaching approaches for use both in introductory and advanced chemistry courses.