Quantum dynamics of ultrafast energy transfer processes in light harvesting systems
Abstract
How to harvest sunlight efficiently for residential and industrial consumption is one of the most challenging problems faced by the modern energy-hungry world.However, underlying mechanisms of the nearly perfect energy transfer efficiency in light harvesting systems are not well understood despite many experimental and theoretical efforts devoted to unravelling these intricate processes.By formulating an accurate theoretical framework aided by the highly parallel Graphic Processing Unit (GPU) architecture, this thesis presents a comprehensive mechanistic study of the energy transfer processes in light harvesting systems.We first develop two theoretical methods, i.e., a time-dependent variational approach utilizing a superposition of the Davydov D 1 and the Davydov D 2 ansätze, and an extended discretized Hierarchy Equation of Motion (HEOM) method that can accurately and efficiently characterize dynamics of the Holstein polaron in the presence of both diagonal and off-diagonal exciton-phonon coupling.Polaron dynamics of the Holstein model in various parameter regimes are systematically scrutinized by a combination of the two methods.Our formalism making use of the Davydov D 1 trial state is also applied to explore the coherent energy transport in engineered nano-arrays of pigments taken from natural photosynthetic systems.Next, the HEOM method is applied to study dissipative dynamics at a conical intersection, which plays an important role in the ultrafast energy relaxation…
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