Directory
Seminar: Lea IBELE
| When |
Sep 03, 2026 à 10:30 AM |
|---|---|
| Where |
Salle Collet |
| Contact |
Josene TOLDO |
Nonadiabatic molecular dynamics has become a powerful tool for understanding ultrafast photochemical processes, but how reliable are its predictions? In this talk, I will examine several sources of uncertainty in nonadiabatic simulations, from the treatment of the environment to the choice of electronic-structure method and the underlying dynamics algorithm. The questions asked and attempted to answer will range from "Are we simulating the right physical situation?" and "How much do the electronic structure and dynamics approximations, respectively, matter?" to "How can we systematically determine what we should trust?". I will illustrate when common approximations are robust, when methodological choices can qualitatively affect the dynamics, and which observables provide meaningful benchmarks. I will conclude by discussing the need for systematic molecular benchmarks and a more quantitative framework for assessing the reliability and predictive power of nonadiabatic molecular dynamics.