Nandini Ananth

Cornell University

 

2:00PM –  240 Willamette

OCO Conference Room

 

Seminar Title:
“NOVEL PATH-INTEGRAL BASED DYNAMICS FOR PHOTOCHEMISTRY”

 

Abstract:
The rational design of organic photovoltaics will require a clear understanding of the mechanism of photo- induced charge and energy transfer. In this talk, we describe a recently developed path-integral based method that employs classical molecular dynamics trajectories to simulate quantum dynamic effects in photochemical reactions [1, 2]. Further, we describe our work towards applying this new method to characterize the mechanism of nonadiabatic electronic state transitions for model systems that mimic exciton dynamics in organic photovoltaics.

REFERENCES:

1. N. Ananth, ”Mapping variable ring polymer molecular dynamics: A path-integral based method
for nonadiabatic processes”, J. Chem. Phys., 139, 124102 (2013).

2. N. Ananth and T. F. Miller, III, ”Exact quantum statistics for electronically nonadiabatic
systems using continuous path variables”, J. Chem. Phys., 133, 234103 (2010).

Host: Marina Guenza

Refreshments served at 1:45pm