Quantum-Classical Simulations of Energy Transfer Dynamics in Disordered Systems and Glasses

点击翻译按钮获取中文摘要

This starter grant award of the Chemistry Division to the University of Houston supports the research of Professor Eric R. Bittner. The theme of the research is simulation of quantum energy transfer dynamics in disordered systems and glasses. Using a mixed quantum/classical molecular dynamical approach, the details of quantum energy transfer between individual chromophoric sites imbedded in a cold inert supporting matrix are probed. The simulations allow investigation of various quantum energy transfer phenomena in a disordered system while maintaining an explicit description of the molecular motions of the system. Computational methods based upon quantum surface hopping dynamics are extended to include necessarily large numbers of mobile quantum sites needed to simulate these systems. This research advances the fundamental understanding of energy transport and relaxation dynamics of disordered materials. Simulations using methods developed in this work provide an accurate molecular level description of disordered systems.