Séminaire Leticia Gonzalez

Leticia Gonzalez, professeure à l' Université de Vienne, Autriche , donnera un séminaire intitulé:

« How to run nonadiabatic dynamics simulations of transition metal complexes and not to die in the attempt »

Le Jeudi 28 Octobre 2021 à 11h00, Salle 774, Bâtiment Lavoisier.

Abstract :
In silico simulations of excited state non-adiabatic dynamics of transition metal systems is a great challenge due to many nuclear degrees of freedom, the large number of near degenerate electronic excited states they possess, the need of describing simultaneous vibronic and spin-orbit couplings and last but not least, because the underlying electronic structure methods often struggle to describe the energy and wavefunction of the involved electronic excited states. Here, I will illustrate our efforts to deal with these problems while using surface hopping trajectory methods. A few examples of different complexity, both in gas phase and ín solution, will be shown.