Dr. Ambar Jain
Department of Chemistry
University of Pennsylvania, USA
Surface Hopping – Going Beyond Molecular Dynamics Simulations
Date & Time : Tuesday 13th June, 2017 at 4:00 PM
Venue : SSCU Auditorium
Surface hopping has become one of the most popular tools to capture non-adiabatic effects in molecular dynamics simulations. My talk will outline recent advancements of this surface hopping methodology; particularly I will focus on a merger of the transition state formalism with the surface hopping methodology to compute non-adiabatic rate constants. Additionally, I will highlight recent algorithmic developments in the surface hopping methodology, as well as application to vibrational energy relaxation. I will conclude the talk with future extensions of the surface hopping approach to surface chemistry.
ALL ARE CORDIALLY INVITED TO ATTEND