Quantum-Classical Path Integral Simulation of Proton and Electron Transfer

Nancy Makri, University of Illinois at Urbana-Champaign

Usage Details

Quantum mechanical effects play an essential role in chemical and biological processes. Our group has recently developed a rigorous but practical quantum-classical path integral (QCPI) methodology, in which a small quantum mechanical system is treated by full quantum mechanics while the effects of the environment are captured via classical trajectories. The QCPI approach is free of ad hoc assumptions, allowing a faithful description of interference effects and leading to correct product distributions. Its implementation on Blue Waters will allow the simulation of multiple proton transfer along water chains and in biological channels and of bridged electron transfer with unprecedented accuracy.