Real-Time Path Integral Simulation of Excitation Energy Transfer

Nancy Makri, University of Illinois at Urbana-Champaign

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The goal of this work is to study the dynamics of excitation energy transfer in large molecular aggregates using real-time path integral methods developed in the group of the PI. Such processes typically involve a very large number of thermally accessible states, which make calculations through conventional wavefunction-based methods impractical. A combination of recently developed path integral methods makes fully quantum mechanical simulation of electron-vibration dynamics feasible without the use of assumptions or approximations. We seek a General Allocation to study the excitation energy transfer dynamics in light harvesting complexes and other molecular aggregates of importance to solar energy capture. The unique capabilities of Blue Waters will enable these simulations to reach sufficiently large systems, leading to novel insights on the dynamics of excitation energy transfer.