TDDFT-based nonadiabatic dynamics with relativistic effects
Event details
| Date | 17.08.2016 |
| Hour | 16:00 › 17:00 |
| Speaker | Ivano TAVERNELLI |
| Location | |
| Category | Conferences - Seminars |
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.
Practical information
- General public
- Free
- This event is internal
Organizer
- Oleg Yazyev - C3MP
Contact
- Oleg Yazyev