CAREER: Simulating quantum dynamics in condensed phase chemical systems

休斯顿大学的埃里克·比特纳是由理论和计算化学项目的职业补助金资助的。BIT将开发混合量子/经典动力学技术，用于模拟共轭聚合物体系中的载流子和激发动力学。一种新的基于量子力学流体动力学描述的量子轨道方法将被开发出来。这种方法将波函数视为拉格朗日粒子的流体，这些粒子在经典运动方程下运动，其中包括由动能算符产生的非局域量子势。他将研究自陷激子的形成、电荷对复合动力学、辐射跳跃和单重态-三重态耦合动力学，因为它们与可用的超快实验数据有关。Bittner的教学计划包括为三年级和四年级的本科生开发一门化学模拟实验室课程，向他们介绍最先进的化学可视化和建模工具。时间相关过程的量子模拟领域包括溶液中的电子和质子转移速率、非绝热过程和激子转移动力学。这些过程都具有飞秒到皮秒时间尺度上的理论和实验特征。这些现象对于理解光激发的高分子链和薄膜具有重要意义。本科实验室课程将使学生熟悉有助于他们探索化学问题的计算化学模拟工具。

Eric Bittner of the University of Houston is funded by a CAREER grant from the Theoretical and Computational Chemistry Program. Bitter will develop mixed quantum/classical dynamics techniques for simulating charge carrier and excitation dynamics in conjugated polymer systems. A new quantum trajectory approach based on a hydrodynamic description of quantum mechanics will be developed. This method treats the wave function as a fluid of Lagrangian particles that move under classical equations of motion that includes a non-local quantum potential that arises from the kinetic energy operator. He will examine the formation of self-trapped excitons, charge pair recombination dynamics, radiative hopping, and singlet-triplet coupling dynamics as they pertain to available ultra-fast experimental data. Bittner's teaching plan involves the development of a chemical simulations laboratory course for third and fourth year undergraduates to introduce them to state of the art chemical visualization and modeling tools.The area of quantum simulations of time-dependent processes encompasses electron and proton transfer rates in solution, nonadiabatic processes, and exciton transfer dynamics. These processes are characterized by both theory and experiment on femtosecond to picosecond time scales. These phenomena are of importance in understanding photo-excited polymer chains and thin films. The undergraduate laboratory course will acquaint students with computational chemical simulation tools that will help them explore chemical problems.