Theoretical methods for electronic dynamics in organic polymer LEDS and DNA chains

休斯顿大学的Eric R.Bittner在理论和计算化学项目的支持下，开展研究理论工具的开发和应用，以研究有机发光二极管、光伏电池和模型DNA链中的电荷和能量转移。应用包括选择对分子电子学和生物物理学感兴趣的系统。这些方法包括使用量子动力学和量子化学方法来确定模型哈密顿量的参数，使用有效模式分析来减少耦合电子态的振动自由度，以及使用非马尔科夫主方程来计算跃迁和退相干速率。投影算符方法被用来识别重要的声子模式。这项工作产生了广泛的影响，因为更好地理解光物理过程将导致制造高效的光发射和光收集技术。了解DNA光激发的动力学对于确定光致突变的原因是至关重要的。本科生和高中生参与了这项研究，当地的一家博物馆正在进行推广。计划在当地社区举办一系列公开的非技术性讲座。

Eric R. Bittner of the University of Houston is supported by the Theoretical and Computational Chemistry program to perform research on the development and application of theoretical tools for studying charge and energy transfer in organic light-emitting diodes, photovoltaic cells and model DNA strands. Applications include systems chosen for interest in molecular electronics and biophysics. The methods involve the use of quantum dynamical and quantum chemical methods to develop parameters for model Hamiltonians, effective mode analysis to reduce the vibrational degrees of freedom that couple the electronic states, and non-Markovian master equations to compute transition and decoherence rates. A projection operator approach is used to identify important phonon modes. This work is having a broad impact in that better understanding of photophysical processes will lead to fabrication of efficient light emitting and light harvesting technologies. Understanding the dynamics of DNA photoexcitation is essential to determining the causes of photogenic mutation. Undergraduates and high school students are involved in this research, and outreach to a local museum is underway. A series of public, non-technical lectures in the local community is planned.