Linearized path integral approach to excited state condensed phase chemical processes

Trustees Of Boston University, Boston

Investigators

Abstract

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.