CMSP Seminar @ICTP Stasi, Thursday 4 October at 11 am - Damian A. SCHERLIS PEREL

[CM Section]

Condensed Matter and Statistical Physics Seminar Series

Thursday 4 October at 11:00 a.m.
Luigi Stasi Seminar Room, first floor, Leonardo building
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Transport and Photochemistry from Multiscale Quantum Dynamics
Simulations

Damian A. SCHERLIS PEREL
Dpto. Quimica Inorganica Analitica y Quimica Fisica,
Univ. Buenos Aires, Argentina

Abstract
In this seminar I will present results from time-dependent density 
functional
theory (TDDFT) simulations in real time, where the coupling of the Kohn-Sham
Hamiltonian with classical force-fields or with a Tight-Binding (TB) 
approach
provide multiscale treatments to tackle large molecular or condensed phase
systems. In particular, the integration of TDDFT with a TB Hamiltonian 
allows to
model quantum transport across molecules immobilized between massive 
electrodes.
On the other hand, hybrid QM-MM Ehrenfest dynamics are used to describe
photoisomerization or photodissociation of organics in solution.