Transport and photochemistry from multiscale quantum dynamics simulations

DAMIAN A SCHERLIS

Trieste

Seminario; Informal seminar on Chemical Physics; 2018

International Center for Theoretical Physics

In this seminar I will presentresults from time-dependent density functional theory (TDDFT)simulations in real time, where the coupling of the Kohn-ShamHamiltonian with classical force-fields or with a Tight-Binding (TB)approach provide multiscale treatments to tackle large molecular orcondensed phase systems. In particular, the integration of TDDFT witha TB Hamiltonian allows to model quantum transport across moleculesimmobilized between massive electrodes. On the other hand, hybridQM-MM Ehrenfest dynamics are used to describe photoisomerization orphotodissociation of organics in solution.p { margin-bottom: 0.1in; direction: ltr; color: rgb(0, 0, 0); line-height: 120%; }p.western { font-family: "Liberation Serif", "Times New Roman", serif; font-size: 12pt; }p.cjk { font-family: "Droid Sans Fallback"; font-size: 12pt; }p.ctl { font-family: "FreeSans"; font-size: 12pt; }