Materials theory and simulation

The group has wide experience in the development and implementation of atomistic computational methods (for example, the very well-known SIESTA code), and in the formulation of new frameworks for theoretical analysis (such as the computation of the magnetoelectric coefficient, and the first-principles theory of flexoelectricity). Due to their great versatility, the group's methods can be applied in a variety of fields, such as functional oxides, nanoscale heat transport, low-dimensionality systems, and soft matter.