Theoretical tools for accurate electronic properties in molecules and polymers

27 gennaio 2017
27 January - at 14.30
Contatti: 
Dipartimento di Fisica, Segreteria
via Sommarive, 14 - 38123 Povo (Trento)
Tel. 
+39 0461 281504 - 1575 - 2042 - 1545
Fax 
+39 0461 281696

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.
 

 

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