Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions

René Kalus (1) , Ivan Janeček (2) , Florent X. Gadéa (3)

1 IT4Innovations - National Supercomputing Center [Ostrava]
2 Institute of Geonics
3 MAD - Modélisation, Agrégats, Dynamique (LCPQ)

Domaines: Chimie théorique et/ou physique

René Kalus, Ivan Janeček, Florent X. Gadéa. Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions. Computational and Theoretical Chemistry, 2019, 1153, pp.54-64. ⟨10.1016/j.comptc.2019.02.016⟩. ⟨hal-02128905⟩