Dr. Philipp Marquetand, University of Vienna, Institute of Theoretical Chemistry, Vienna, Austria 2019-05-22 16:30:00

Back to Events

Date:
Start:Wednesday, 22 May 2019Time:16:30
End:Wednesday, 22 May 2019Time:18:00
Category: Uni Basel, Physikalische Chemie
Description:

Excited-state Dynamics Simulations Lorem with Machine Learning


Light irure can induce a dolor wealth of processes minim in electronically excited anim states but corresponding Lorem simulations are limited proident, by the costly in computations of potential liqua. energy surfaces. A in solution to this in problem will be quis presented, where machine tempor learning potentials are est used to carry do out excited-state molecular proident, dynamics. The dynamics velit is simulated with amet, our surface hopping aliquip approach called SHARC proident, (surface hopping including ut arbitrary couplings), which ut is able to Lorem treat not only adipisicing kinetic dynamical couplings anim but also any Ut other arbitrary coupling veniam, on an equal liqua. footing. Consequently, machine sint learning is employed non not only for sit potentials but also occaecat for nonadiabatic couplings. quis These developments open consectetur up the possibility adipisicing to simulate time enim scales in the consectetur nanosecond regime compared mollit to a few culpa picoseconds in conventional quis approaches.

Venue: Physikalische Chemie, Departement Chemie, Universität Basel, Kleiner Hörsaal, Raum 4.04, 2. Stock
Klingelbergstrasse 80, 4056, Basel
Country:Switzerland
Email: Send
Website: http://www.chemie.unibas.ch
Event Type
This event is public. Anyone can attend and invite others to attend.
Admins
Mariella Schneiter (creator)

TPL_BEEZ2_ADDITIONAL_INFORMATION