Ithaca College

Alexey V. Akimov Presents: Nonadiabatic Dynamics for Material Science

Thursday, April 13th at 4:00 pm in CNS 333   Snacks Provided

Nonadiabatic effects are ubiquitous in nature and play an essential role in many chemically interesting processes, such as charge transfer and photo-induced chemical transformations. Understanding details of these processes, such as mechanisms and kinetics of the competing pathways is important for rational design of novel functional and solar energy conversion materials. The nonadiabatic molecular dynamics (NA-MD) methodology enables modeling such processes by accounting for the coupled electrons-nuclear evolution in the time- dependent Schrodinger equation. The quantum-classical formulations of NA-MD allow modeling materials at the atomistic level.

In this seminar I will showcase how the NA-MD methodology can be applied to understand the excited states electronic and nuclear dynamics in a range of solid-state and molecular systems: molecular switches, heterojunctions involving 2D materials or organic molecules. Alongside, the recent methodological developments in our group will be demonstrated, including the accelerated and fragment-based NA-MD for slow dynamics and large systems, respectively, as well as the NA-MD with delta-SCF excited states for reactive processes. I will emphasize the structure-property correlations found in our computations, to provide “chemical” interpretations of the observed trends. I will highlight the importance of accounting for certain physical concepts in the NA-MD methodologies.

Individuals with disabilities requiring accommodations should contact Paula Larsen at plarsen@ithaca.edu or (607) 274-3238. We ask that requests for accommodations be made as soon as possible.