A&P Seminar - Adam Willard

The Analytical and Physical Division Seminar Series presents: Adam Willard

MIT

Host: Doran Raccah

Title: Modeling exciton dynamics in heterogeneous molecular environments: Model development, system design, and some quantum statistical mechanics.

Location: WEL 2.122

Refreshments served at 3:15pm

Excitons (Coulombically bound electron-hole pairs) play a fundamental role in the transport and conversion of photonic energy in condensed phase molecular systems. In systems with closely spaced chromophores, excitons tend to delocalize, simultaneously occupying multiple individual chromophores. Delocalized excitons can access coherent modes of transport and, in certain cases, resist the effects of noisy environments. Because they involve multiple electronically coupled molecules, the properties of delocalized excitons depend sensitively on how molecules are arranged within the system. If this dependence can be understood, then it can be leveraged for tailoring of excitonic functionality. Unfortunately, modeling these systems is challenging, hindering molecular design efforts. 

In this talk, I will present my group’s efforts in developing methods for simulating the dynamics of excitons in heterogeneous multichromophoric systems. Specifically, I will describe how we develop coarse-grained models of excitons that incorporate structural information from classical molecular dynamics simulation. I will then discuss how we have applied this approach to the design of multi-chromophoric systems capable of performing elementary quantum computing operations. Finally, I will discuss some of the fundamental challenges associated with the analysis and interpretation statistics in simulations of wave functions.