Dynamics and Transport in Strongly Interacting Condensed Phase Systems

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David Reichman is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new theoretical tools for the study of structure and dynamics in complex systems that are expected to exhibit novel and useful properties. The rational design of new materials with novel functionality is the ultimate goal of theoretical and computational chemistry. Two such examples are the development of a new framework to understand the relaxation of electrons and holes in organic semiconductors that will lead to improved light-emitting and photovoltaic devices and a new theory for understanding ultra-stable glasses that have demonstrated promise for drug delivery and the development of materials with tunable mechanical properties.This research focuses on two main projects. The first focuses on a computational means of treating quantum charge and energy transfer and non-equilibrium quantum transport in strongly interacting condense phase systems. The second focuses on the dynamics and the structure-dynamics relationship of glass-forming liquids. All phases of the proposal make use of approaches recently developed in the Reichman group, including the recent development of the real-time stochastic bold expansion for the calculation of out-of-equilibrium transport properties in correlated condensed phase systems, as well as a novel microscopic approach for the description of dynamical correlation functions in supercooled liquids and glasses.