Linearized path integral approach to excited state condensed phase chemical processes

波士顿大学的David F. Coker获得了理论与计算化学项目的奖励，以表彰他对激发态凝聚态化学过程建模方法的持续发展研究。该研究扩展了PI的方法，该方法是在美国国家科学基金会的支持下开发的，被称为非绝热动力学的线性化方法，使用映射哈密顿公式来研究一系列复杂的现实多体系统，这些系统目前正在进行实验研究。正在研究的系统包括嵌入在低温稀有气体基质中的碘分子，以及更大的分子系统，包括吡嗪和3-羟黄酮。这项工作的影响扩大了，因为学生们参与了一个名为ACES的社区项目，即工程和科学领域的高级计算项目，该项目是在NSF IGERT奖的支持下建立的，科克是该奖项的共同负责人。

David F. Coker of Boston University is supported by an award from the Theoretical and Computational Chemistry program for research on the continued development of methods for modeling excited state condensed phase chemical processes. The research is extending the PI's method developed with prior NSF support and known as the Linearized Approach to Non-Adiabatic Dynamics using the mapping Hamiltonian formulation to allow for the study of a range of complex realistic manybody systems that are currently being probed by experimental investigation. The systems being studied include iodine molecules embedded in a cryogenic rare gas matrix, and larger molecular systems including pyrazine and 3-hydroxyflavone. The impact of this work is broadened by the involvement of students in this project in a community known as ACES, the Advanced Computing in Engineering and Science program, established with the support of an NSF IGERT award for which Coker is a co-PI.