Nonadiabatic Molecular Dynamics for Studies of Nanoscale Materials

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Oleg Prezhdo of the University of Washington is supported by the Theoretical and Computational Chemistry program to perform research on the development and implementation of simulation approaches for nanoscale chemical structures. The method under development uses nonadiabatic molecular dynamics implemented within density functional theory (DFT), and focuses on the quantum properties of condensed-phase environments. Applications of the method include investigation of the excitation and charge dynamics in carbon nanotubes and chromophore-semiconductor surfaces. Previous work on interfacial charge injection in nanomaterials is being extended to processes following the injection such as charge relaxation and recombination. A particular emphasis is placed on interpreting recent time-resolved experiments. Studies of carbon nanotubes are providing details of the electron-phonon dynamics, which are critical for the design of nanoscale devices. The PI is developing novel teaching tools for large classes including interactive technology, experimental demonstrations, and a data-base of opinions from students, teaching assistants and professors. He is also redesigning the graduate level quantum chemistry curriculum to match student needs for scientific preparation and research. This work is having a broader impact on improving our understanding of the properties of novel materials relevant to nanoelectronics and solar energy conversion. Impacts in education include efforts to engage the interest of undergraduates in science and in training of graduate students in modern applications of quantum mechanics.