Simulating quantum dynamical processed in photoexcited nanoscale molecular structures

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David Coker of Boston University is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Division of Chemistry program to study excited state dynamics in condensed phase systems. Using simulation and electronic structure methods, Coker and his research group are developing accurate quantum mechanical techniques, in particular they are extending their partial linearized density matrix propagation approach to enable efficient and broader application. They are 1) exploring how exciton transport in biological and synthetic light harvesting systems is influenced by local variation of chromophore environment and chromophore density, 2) studying the dynamics of multi domain complexes in which exciton transport is followed by competing charge separation and recombination processes, 3) incorporating new semiclassical mapping Hamiltonian methods for treating dynamics of many electron systems into their partial linearized propagation approach to treat dense systems of strongly interacting chromophores, and 4) developing a new approach to sample the initial Wigner distribution characterizing multistate thermal equilibrium that is required for the general implementation of their quantum dynamics methods. In this research, Coker and his research group develop accurate methods for studying energy transfer and dynamics in photo-excited nanoscale molecular structure such as natural and synthetic light harvesting systems. The research is aimed at fundamental understanding of biological light harvesting processes, such as photosynthesis, as well as enabling the digital design of new enhanced functional materials for alternative energy, such as solar fuel production and photovoltaic applications. The research also is relevant to quantum information science.