First-principles computational modelling

This area of research focuses on the modelling of materials from first-principles, i.e. from the calculation of their electronic structure. The activity targets systems of scientific and technological interest as, for example, electrodes for rechargeable batteries and fuel cells, molecular magnets, complex oxides for advanced electronics, materials for solar cells, minerals of planets’ interior.

The research aims at understanding and predicting a variety of properties (e.g., electronic, magnetic, structural, vibrational, transport) and the possible couplings between their response. The study of their dependence on external conditions and materials’ composition is functional to improving the performance of systems in applications of interest.

The modelling activity is sustained by an important theoretical/methodological effort that aims at extending the descriptive capabilities of density functional theory and at improving, through the study of model systems and Hamiltonians or the integration with more refined techniques, the accuracy of current approximations in the representation of strongly localised and correlated electron systems.

Principal investigator: Matteo Cococcioni