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

化学系授予休斯顿大学的这项初学者奖支持埃里克·R·比特纳教授的研究。这项研究的主题是无序系统和玻璃中量子能量传递动力学的模拟。采用量子/经典混合分子动力学方法，研究了冷惰性基质中单个发色中心之间的量子能量转移细节。这些模拟可以研究无序系统中的各种量子能量传递现象，同时保持对系统分子运动的明确描述。基于量子表面跳跃动力学的计算方法被扩展到包括模拟这些系统所需的大量移动量子点。这一研究推进了对无序材料能量输运和弛豫动力学的基本认识。使用本工作中开发的方法进行的模拟提供了无序体系的准确的分子水平描述。

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.