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Modelization and Simulation

The “Modelization and Simulation” group, devoted to theoretical study, using first-principles methods, the electronic and structural properties of complex materials, clean and decorated surfaces, and nanostructures. An important part of the research activity is devoted to the development of simulation tools. It is one of the groups involved in the development of the linear-scaling SIESTA code. Other research areas of the group include: First-principles simulations of elastic and inelastic transport in nanostructures; simulations of scanning tunneling microscopy images and tunneling spectroscopies; theory of the interaction of ions and fast particles with solids, surfaces and nanostructures; ultra-fast electron processes and electronic excitations.