Modelization and Simulation Group

The "Modelization and Simulation" group is devoted to theoretically study the electronic and structural properties of complex materials, clean and decorated surfaces, and nanostructures. We mostly use first-principles electronic structure methods for this purpose. An important part of our research activity is devoted to the development of simulation tools. We are one of the groups involved in the development of the linear-scaling SIESTA code ( SIESTA is currently used by hundreds of research groups worldwide and freely distributed under GPL license. Other research areas of the group include: First-principles simulations of elastic and inelastic transport in nanostructures; Theory of magnetism at the nanoscale; Simulations of scanning tunneling microscopy and spectroscopy; TDDFT and many-body perturbation theory; Ab initio nanoplasmonics; Theory of the interaction of fast particles with solids and surfaces; Ultra-fast electron processes and excitations.

Main specialization

Área de investigación:
Disciplina ERC:
  • PE3 Condensed Matter Physics
Industrial Leadership:
  • 2. Nanotechnologies
  • 2.1. Developing next generation nanomaterials, nanodevices and nanosystems
Societal Challenges:
  • 3. Secure, clean and efficient energy
  • 3.5. New knowledge and technologies