Tipo di tesi
Tesi di laurea magistrale
Titolo
Fewest Switches Surface Hopping and Mapping Approach to Surface Hopping using novel Coupled Custer methods
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Riassunto (Italiano)
The aim of this thesis is to implement the fewest switches surface hopping and the mapping approach to surface hopping algorithms using novel coupled cluster methods and compare the results of the simulations with recent experimental data. The implementation will be developed in the electronic structure program eT (https://www.etprogram.org) which will allow the study of excited state dynamics. This will be followed by a study of state of art experimental results on furan, based on pump-probe tecniques, and comparisons with different non-adiabatic molecular dynamics methods such as Ab Initio Multiple Spawning and standard Surface Hopping both with and without decoherence.
