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

罗切斯特大学的Mikhail Ovchinnikov得到了理论和计算化学项目的支持，研究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适合于处理凝聚相系统的大维度系统中的量子动力学。PI和他的团队特别关注凝聚相光谱学的应用，其目的是将光谱观测值直接连接到潜在的分子运动。本研究基于两个主要理论发展有效的数值方法：1）Herman-Kluk半经典近似; 2）相干态路径积分理论及其复轨迹半经典近似。最近在PI的小组中开发的通过作用角坐标映射量子自由度的理论，允许将这些方法有效地应用于大量的化学系统。 PI还正在制定一项涉及数学和化学相结合的教育计划，以解决化学学生数学准备不足的问题。 这项工作对我们理解波在各个领域的传播产生了更广泛的影响，以及通过开发更好的技术，包括化学课程中的数学教学。

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.