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

Accueil > Séminaires > 2014

Electronic structure methods for large molecules and novel applications in nanoscience

Krishnan Raghavachari, Indiana University (Bloomington, USA)

Séminaire LCPQ

Salle de séminaire IRSAMC

Mercredi 24 Septembre 2014, 14h30-15h30

The development of accurate and broadly applicable models for large molecules continues to be a major challenge in quantum chemistry. Hybrid models (where the central region and the surrounding region are partitioned and treated with two different levels of theory) offer a promising avenue for modeling large systems. We are presently developing a hierarchy of embedded cluster methods, where the treatment ranges from simple point charge electrostatic embedding to including the effects of charge transfer across regional boundaries to more complex treatments involving multiple fragments and interactions. We will qualitatively describe our new models and present results from novel applications such as dye†sensitized solar cells and peptide conformations.