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

Permanent Scientific Researchers

Enric Canadell

Emeritus Research Professor

Alberto García

Research Scientist

Riccardo Rurali

Tenured Scientist

Massimiliano Stengel

ICREA Research Professor

Miquel Royo

Tenured Scientist

Postdoctoral Researchers

Konstantin Shapovalov

Postdoctoral Researcher

Alexander Edström

Postdoctoral Researcher

Emanuele Bosoni

Postdoctoral Researcher

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


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