The Makri Research Group

Department of Chemistry, University of Illinois at Urbana-Champaign

Condensed Phase Quantum Dynamics

The central goal of our research is to advance the theoretical understanding of quantum mechanical processes in large molecules and the condensed phase. Unless severe approximations are introduced, direct solution of the Schrödinger equation is feasible only for small molecules, as it requires numerical effort that increases exponentially with the number of particles. We develop new theoretical descriptions and simulation methods based on Feynman’s path integral formulation of quantum dynamics and its semiclassical limit and apply them to investigate barrier crossing and tunneling phenomena, proton and electron transfer reactions in condensed-phase and biological systems, the dynamics and spectroscopy of quantum fluids, as well as the possibility of manipulating transport in molecular nanostructures using coherent laser light.