Our group is at the forefront of the development of efficient methods for quantum-mechanical simulations, and also holds a very strong position in their application to a wide range of problems in Materials Physics and Chemistry, with a solid network of collaborations. Of particular relevance are the very important international impact of the SIESTA code for ab-initio simulation (developed, among others, by A. Garcia), the outstanding contributions and very wide network of collaborators of E. Canadell in the field of low-dimensional materials (including organic conductors), the world-class work of R. Rurali in nanowires, and the seminal work of M. Stengel on key fundamental issues in functional oxide systems. We maintain strong links with the Theory and Simulation Group at CIN2/ICN2.

Research Interests

Methodological developments


Last updated: 16-XI-2016

Members of the ICMAB electronic structure group, with a guest appearance by Dr. Jordi Faraudo.

Visualization of the lone-pairs associated to the As atoms in the mineral Karibibite

Fermi surface of (PO2)4(WO3)2m (m=4). From E. Canadell and coworkers.

Thermal diode based on a telescopic nanowire. Nanowires with different diameters have different vibrational properties, thus control of their size offer an additional way of tuning the thermal transport of nanowires.