"Electronic excited state dynamics of conjugated polymers"

Presented by Peter Rossky, University of Texas at Austin

Understanding how the molecular geometry and corresponding electronic dynamics of conjugated polymers and organic donor/acceptor interfaces are linked with the critical behaviors of excitation migration, radiative processes, and charge separation appears to be imperative if we are to develop a working chemical intuition about organic electronic devices. In this talk, I will describe progress in using a mixed quantum/classical non-adiabatic molecular dynamics simulation approach that employs an all-atom description of the intermolecular interactions coupled to a semi-empirical (PPP) electronic Hamiltonian. Results exploring several systems at ambient temperature will be discussed. These systems include phenylene-vinylene and thiophene oligomers as well as fullerenes. The roles of molecular structural fluctuations, intermolecular couplings, as well as response to external fields will be discussed.

Hosted by Bruce Berne

Meet the Speaker at 1:30pm in The Miller Seminar Room, 328 Havemeyer Hall
Tea & Cookies at 4:00pm in The Miller Seminar Room, 328 Havemeyer Hall
Seminar at 4:30 in The Brian Bent Memorial Lecture Hall, Room 209 Havemeyer Hall