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Electronic Structure of Materials

The strategic lines of the Theory and Simulation Group are the simulation of soft-matter, novel functionalities in oxide-based systems, flexoelectricity, thermal transport, electronic and vibrational instabilities in low-dimensional systems and the development and applications of ab-initio simulation codes

Research Lines

Methodological developments

Development of the SIESTA code


  • First-principles modeling of complex phenomena in ferroelectric and antiferroelectric systems
  • Low-dimensional materials
  • Nanowires for novel devices
  • Nanoscale heat transport