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Our group develops theoretical methods that can treat various quantum and classical degrees of freedom on a consistent dynamical footing. In particular, we are interested in developing new non-adiabatic quantum dynamics approaches based on real-time and imaginary-time path-integral formalism. Combined with accurate and scalable electronic structure methods, such as quantum-embedding approach, these dynamical tools are then used to investigate ab-initio non-adiabatic dynamics in solar energy harvesting and storage processes. These new simulation techniques will allow us to gain a deeper understanding of the fundamental reaction mechanisms and provide design principles that lead to more efficient solar devices.



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