My work centers around the study of the properties of materials by means of computational methods. Computational Materials Science has emerged in recent years as a very useful complement to the traditional "experimental" and "theoretical" approaches. Since we know the basic laws that determine the behavior of the constituents of matter (electrons and nuclei at our usual energy scales), we can, in principle, simulate their behavior on a computer. If our computer program implements faithfully the relevant laws, and we can solve the resulting equations with an appropriate level of accuracy, we have a realistic "ultimate" model of the properties of the materials, and can perform "computer experiments". These are extremely useful in a variety of circumstances:

Follow this link to download the material from a lecture about the uses of simulation in materials science.

During my career I have been lucky enough to explore a wide variety of systems (minerals, semiconductors, ferroelectrics...) and computational techniques (ab-initio simulations, Monte Carlo methods...), and to work with very talented people.

Recent work includes:

I devote part of my time to the development of computational methods (mostly on the SIESTA project).