Photo-induced processes at various interfaces form foundation of photovoltaic and photo-catalytic applications. They require understanding of dynamical response of novel materials on atomic and nanometer scales. Our non-adiabatic molecular dynamics techniques, implemented within time-dependent density functional theory, allow us to model such non-equilibrium response in real time. The talk will focus on photo-initiated charge and energy transfer at interfaces involving organic and inorganic nanoscale materials. Examples include TiO<sub>2</sub> sensitized with organic molecules, water, semiconductor quantum dots and graphene, GaN/water interface, carbon nanotube bundles, mixtures of C<sub>60</sub> with inorganic particles, etc. Photoinduced charge separation across such interfaces creates many challenges due to stark differences between molecular and periodic, and organic and inorganic systems. Our simulations provide a unifying description of quantum dynamics on nanoscale, characterize the rates and branching ratios of competing processes, resolve debated issues, and generate theoretical guidelines for development of novel systems for solar energy harvesting.

Excited state dynamics at complex interfaces: time-domain ab initio studies

249th National Meeting (2015)

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