Simulating quantum dynamical processed in photoexcited nanoscale molecular structures

模拟光激发纳米级分子结构中的量子动力学处理

• 批准号: 1301157
• 负责人: David Coker
• 金额: $ 42万
• 依托单位: Trustees of Boston University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-09-15 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1301157&HistoricalAwards=false
• 关键词: Simulating; quantum; dynamical; processed; photoexcited

David Coker of Boston University is supported by an award from the Chemical Theory, Models and Computational Methods Program in the Division of Chemistry program to study excited state dynamics in condensed phase systems. Using simulation and electronic structure methods, Coker and his research group are developing accurate quantum mechanical techniques, in particular they are extending their partial linearized density matrix propagation approach to enable efficient and broader application. They are 1) exploring how exciton transport in biological and synthetic light harvesting systems is influenced by local variation of chromophore environment and chromophore density, 2) studying the dynamics of multi domain complexes in which exciton transport is followed by competing charge separation and recombination processes, 3) incorporating new semiclassical mapping Hamiltonian methods for treating dynamics of many electron systems into their partial linearized propagation approach to treat dense systems of strongly interacting chromophores, and 4) developing a new approach to sample the initial Wigner distribution characterizing multistate thermal equilibrium that is required for the general implementation of their quantum dynamics methods. In this research, Coker and his research group develop accurate methods for studying energy transfer and dynamics in photo-excited nanoscale molecular structure such as natural and synthetic light harvesting systems. The research is aimed at fundamental understanding of biological light harvesting processes, such as photosynthesis, as well as enabling the digital design of new enhanced functional materials for alternative energy, such as solar fuel production and photovoltaic applications. The research also is relevant to quantum information science.

波士顿大学的大卫科克得到了化学系化学理论、模型和计算方法项目的一个奖项的支持，该项目研究了凝聚相系统中的激发态动力学。利用模拟和电子结构方法，Coker和他的研究小组正在开发精确的量子力学技术，特别是他们正在扩展他们的部分线性化密度矩阵传播方法，以实现有效和更广泛的应用。 它们是1）探索生物和合成光捕获系统中激子传输如何受到发色团环境和发色团密度的局部变化的影响，2）研究多域复合物的动力学，其中激子传输之后是竞争电荷分离和重组过程，第三章将处理多电子系统动力学的新的半经典映射哈密顿方法引入到它们的部分线性化传播方法中，相互作用的发色团，和4）开发一种新的方法来采样的初始维格纳分布表征多态热平衡，这是需要为他们的量子动力学方法的一般实施。在这项研究中，Coker和他的研究小组开发了精确的方法来研究光激发纳米级分子结构中的能量转移和动力学，例如天然和合成的光捕获系统。 该研究旨在从根本上了解生物光收集过程，如光合作用，以及实现用于替代能源的新型增强功能材料的数字设计，如太阳能燃料生产和光伏应用。 这项研究也与量子信息科学有关。