This line of research focuses on the Study of Electronic and Structural Properties of Materials through Computer Simulation. Using the combination of different simulation techniques, we seek to understand the Nature of Materials on an atomic scale, within the Quantum Mechanics formalism, aiming to:

(i) propose new materials ("design"), given a set of properties / applications desired;

(ii) contribute to the analysis of experimental measurements / characterizations;

(iii) propose new experiments, aiming at the understanding of a given Physical phenomenon;

(iv) test new theories involving material physics.