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

University Of Rochester, Rochester NY

Investigators

Abstract

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.