Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2010

Modeling magnetic and excited state properties using DFT

Ilaria Ciofini, Laboratoire d’Electrochimie et de Chimie Analytique (Paris)

An overview of the capability of Density Functional Theory in modeling electronic properties of both organic molecules and metal containting complexes is given through selected examples of applications.
The final goal is to provide an approach able to describe and, in the most successful case, to predict the properties of complex molecular systems possessing an appealing magnetic behaviour at the ground and excited state in order to envisage the in-silico design of new molecular devices. To this
end, DFT and Time Dependent DFT (TD-DFT) should be critically applied, aware of the consequences that methodological failures can imply from the point of view of the interpretation of the chemical properties of the systems under investigation.
Two possible domains of application will be briefly discussed : the design and modeling of new systems, of potential technological interest, as dyes for photovoltaic applications and of new Photo Magnetic Molecular Devices (PMMDs).