Excited-state molecular dynamics: new answers to old questions

by Federica Agostini (University of Paris-Sud)

Monday 4 Mar 2019, 16:00 → 18:00 Europe/Rome

Aula Conversi (Dipartimento di Fisica - Ed. G. Marconi)

I will present a reformulation of the time-dependent Schrödinger equation that is well-suited to develop approximations for excited-state, nonadiabatic molecular dynamics. This reformulation is the exact factorization of the electron-nuclear wavefunction, relying on the introduction a single-product form of the time-dependent molecular wavefunction, in terms of a (conditional) electronic wavefunction and a nuclear wavefunction. I will present the basis of the exact factorization, describing what new insights it can provide on some old-standing questions in the field of excited-state dynamics. Applications to various problems where excited-state effects are important will be discussed.