Física Teórica de Materiais

The Materials Theory Group is engaged in projects covering a wide range of interests in the field of condensed matter physics, most of them involving computer simulations of some sort. The research is mainly focused at the atomistic understanding of the electronic and structural properties of a variety of intriguing systems, ranging from biological molecules to metallic nanowires. Among the systems of interest, one can mention nanostructured materials (e.g. nanowires, nanotubes or nanoparticles), molecular liquids, solvation effects, extended and point defects in semiconductors, organic conjugated polymers, semiconductor surfaces, fullerenes, biological molecules, amorphous semiconductors, spintronic materials, and complex metallic systems. Several different techniques are used to investigate the electronic structure of these systems, from fully ab initio calculations (at the density functional theory level or even more accurate quantum chemical methods) to semi-empirical or empirical methods. Empirical potentials are also used in combinations with simulation procedures (e.g., Monte Carlo) to either obtain structures to be used in further quantum mechanical calculations, or to simply perform average procedures in systems like liquids, for example.