Theoretical tools for accurate electronic properties in molecules and polymers
Venue: Room A211, Polo Scientifico e Tecnologico "Fabio Ferrari" - Povo1
At: 14.30
- Prof. Carlo Adamo Institut de Recherche Chimie, Paris - CNRS and Chimie-Paris Tech,Paris Institut Universitaire de France,Paris
Abstract:
Resorting to theoretical tools to predict (or interpret) the excited state properties is of increasing interest, due to their efficiency at screening photo-centres for applications in technological fields such as colouring, artificial photosynthesis, or photovoltaic cells. In the present communications we report recent developments defining a quantitative computational protocol (based on Time-Dependent Density Functional Theory), for modelling electronic properties in both molecular and polymers. In particular, the effect of several parameters, such as the models used for exchange-correlation functionals, enviromental (solvent, cage, surface) effects and statistical treatment, are discussed and exemplified by some case studies to give a flavour of the performances of such simulation tools. Comments concerning current weak points of these methods, as well as their possible improvements are also listed.