Seminar: TDDFT-based nonadiabatic dynamics with relativistic effects
This Thursday the 17th of November, there will be a IQTCUB seminar
Dr. Ivano Tavernelli (Zurich Research Laboratory, Zurich, Switzerland)
“TDDFT-based nonadiabatic dynamics with relativistic effects”
Place: Sala d’Actes, department of Physical Chemistry.
Abstract: This talk will address some recent advances in TDDFT-based
nonadiabatic dynamics for molecular systems using Tully’s surface
hopping. In particular, I will describe a method for the efficient
simulation of intersystem crossing events, which requires the on-the-fly
calculation of spin-orbit coupling matrix elements along the
trajectories. This approach will be applied to the study of the
photophysics of metal-organic complexes in solution and of different
carbon nanostructures including graphene nanoflakes and carbon nanotubes
with different ‘wrapping’ topologies.