CAREER: Quantum Molecular Dynamics and Spectroscopy; Novel Theoretical and Computational Methods and their Applications

罗切斯特大学的米哈伊尔·奥夫钦尼科夫得到了理论和计算化学项目的支持，该项目旨在开发用于光谱分析的量子分子动力学方法。这项工作的总体目标是发展半经典方法来模拟大维度系统中的量子动力学，适合于处理凝聚相系统。PI和他的团队专门专注于凝聚相光谱学的应用，目的是直接将光谱可观测值与潜在的分子运动联系起来。该研究基于两个主要理论：1)Herman-Kluk半经典近似和2)相干态路径积分理论及其复轨迹半经典近似，正在发展高效的数值方法。最近在Pi小组中发展起来的通过作用角坐标来映射量子自由度的理论，使得这些方法可以有效地应用到大量的化学体系中。国际学生联合会还在制定一项教育计划，将数学和化学结合起来，以解决化学学生在数学方面往往准备不足的问题。这项工作正在对我们对各种领域中的波传播的理解产生更广泛的影响，以及通过开发在化学课程中包括数学教学的更好的技术。

Mikhail Ovchinnikov of the University of Rochester is supported by the Theoretical and Computational Chemistry program for research to develop quantum molecular dynamics methods for spectroscopic analysis. The general goal of the work is to develop semiclassical methods to simulate quantum dynamics in systems of large dimensionality appropriate for treatments of condensed phase systems. The PI and his group are specifically focusing on applications in condensed phase spectroscopy, where the aim is to directly connect spectroscopic observables to the underlying molecular motion. The research is developing efficient numerical methods based on two major theories: 1) Herman-Kluk semiclassical approximation; 2) Coherent State Path Integral theory and its complex trajectory semiclassical approximation. The theory of mapping quantum degrees of freedom by action-angle coordinates, recently developed in the PI's group, is allowing the efficient application of these approaches to a large number of chemical systems. The PI is also developing an educational program that involves the combination of mathematics and chemistry to address the often poor preparation in mathematics of chemistry students. The work is having a broader impact on our understanding of wave propagation in a variety of fields, as well as through the development of better techniques for including mathematics instruction in chemistry courses.