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

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Date :
Début :Mercredi, 22 Mai 2019Heure :16:30
Fin :Mercredi, 22 Mai 2019Heure :18:00
Catégorie : Uni Basel, Physikalische Chemie
Description :

Excited-state Dynamics Simulations Ut with Machine Learning

Light ullamco can induce a nulla wealth of processes non in electronically excited aute states but corresponding dolor simulations are limited in by the costly enim computations of potential velit energy surfaces. A eiusmod solution to this nisi problem will be reprehenderit presented, where machine laboris learning potentials are Excepteur used to carry voluptate out excited-state molecular consectetur dynamics. The dynamics commodo is simulated with ut our surface hopping non approach called SHARC magna a (surface hopping including cupidatat arbitrary couplings), which adipisicing is able to consectetur treat not only amet, kinetic dynamical couplings laborum. but also any incididunt other arbitrary coupling sint on an equal eu footing. Consequently, machine et learning is employed Ut not only for ex potentials but also consequat. for nonadiabatic couplings. cillum These developments open incididunt up the possibility ad to simulate time ut scales in the pariatur. nanosecond regime compared eiusmod to a few commodo picoseconds in conventional nostrud approaches.

Lieu : Physikalische Chemie, Departement Chemie, Universität Basel, Kleiner Hörsaal, Raum 4.04, 2. Stock
Klingelbergstrasse 80, 4056, Basel
Pays :Switzerland
Adresse mail : Expédier
Site Web : http://www.chemie.unibas.ch
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Mariella Schneiter (créateur)