CAREER: Simulating quantum dynamics in condensed phase chemical systems

职业：模拟凝聚相化学系统中的量子动力学

• 批准号: 9984416
• 负责人: Eric Bittner
• 金额: $ 34万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-02-15 至 2005-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9984416&HistoricalAwards=false
• 关键词: CAREER; Simulating; quantum; dynamics; condensed

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.

休斯顿大学的Eric Bittner由理论和计算化学计划的职业资助。 比特将开发混合量子/经典动力学技术，用于模拟共轭聚合物系统中的电荷载流子和激发动力学。 一个新的量子轨道方法的基础上的流体动力学描述的量子力学将被开发。 该方法将波函数视为拉格朗日粒子的流体，其在经典运动方程下运动，该经典运动方程包括由动能算子产生的非局部量子势。 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。 这些过程的特点是飞秒到皮秒的时间尺度上的理论和实验。 这些现象对于理解光激发聚合物链和薄膜具有重要意义。 本科实验室课程将使学生熟悉计算化学模拟工具，这将有助于他们探索化学问题。