My research program examines the general theme of computational physics of materials. We use powerful computers to probe the structural and other behaviour and properties of materials, and the "structure-function" relationship. Our preferred approach is molecular dynamics, which involves integrating the equations of motion of a system of atoms under the effect of forces from "potentials"; they may be generic (Lennard-Jones, for instance), empirical or semi-empirical, or even ab initio. The size of the systems depends on the potential used and varies from tens or hundreds of atoms to several million.

We study a vast range of problems, but we are particularly interested in the following ones, just as an example: (i) laser ablation and laser-material interactions; in this case we are trying to understand how matter reacts to powerful, short laser pulses - ejection mechanisms, structural modifications of the target, properties of the ablation plume, etc. (ii) disordered, amorphous or vitreous materials; in this field, we are trying to understand the short-, medium- and long-term structure of materials like amorphous silicon, metallic glass, etc. (iii) thermal properties of nanoscopic materials; we are trying to determine how heat dissipates near nanometric structures and how it moves in molecular junctions between nanoparticles, in particular.