Quantum-Classical Path Integral Simulation of Charge Transfer Reactions

Nancy Makri, University of Illinois at Urbana-Champaign

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Our group has recently developed a rigorous quantum-classical path integral (QCPI) methodology for simulating the time evolution of a small quantum subsystem in an environment (solvent or biological molecule) that is treated via classical molecular dynamics. This methodology is free of approximations besides the classical trajectory description of the environment, thus able to capture the delicate dynamical interaction of the quantum system with its environment correctly and at full atomistic complexity. We have configured and tested our methodology on Blue Waters and have demonstrated excellent, practically linear scaling. The 2014 general allocation allowed us to simulate two prototype processes, involving proton and electron transfer in solution, at the full atomistic level, with results of unprecedented accuracy. We seek a new general allocation in order to apply the QCPI methodology to charge transfer in more polar solvents and in a biological environment.