ITR-ASE-sim Path integral methods for quantum dynamics

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Nancy Makri of the University of Illinois is supported by the Chemistry Division under the Information Technology Research program to advance the frontier of quantum dynamics simulation by developing novel formulations to treat quantum coherence effects in many-particle system dynamics. The development of such propagation methods is important for simulating vortex formation in quantum fluids, understanding and controlling energy flow in materials and molecular nanostructures, and assessing the prospect of defeating decoherence that currently impedes realization of quantum computing. This project will develop approaches based on Feynman's path integral formulation of quantum dynamics, including iterative procedures and real-time Monte Carlo techniques in conjunction with minimally oscillatory propagators. This research will allow for the first time accurate simulation of quantum coherence effects in condensed phase processes, meeting a prime computational challenge of current interest. The impact will extend to theoretical chemistry, condensed matter physics, materials chemistry, and quantum information theory.