Material Science

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Materials with specific characteristics are crucial for many industrial products. They can, for instance, improve existing functionalities, introduce new feature, or also foster new developments. Material science is thus a discipline which has become of great importance over the past years, with applications in many different fields. The discovery and characterization of new material is a truly multidisciplinary field, comprising elements of various areas of science such as physics, chemistry, biology, or engineering.

The material science team at BSC concentrates on numerical simulations for the characterization of new materials. To this end it works on the one hand on the development and implementation of computational methods to conduct the numerical simulations, and on the other hand performs simulations aiming at the discovery of new materials.


Our research group focuses on numerical simulations for material science research, with the two main research lines "ab-initio electronic structure" and "electronic transport". In particular our goals are:

  • Development and implementation of new approaches and algorithms for material science research, focusing on atomistic simulations. To this end we also have various collaborations with other research groups. The main codes which are developped at BSC are SIESTA and BigDFT.
  • Numerical simulations to discover and characterize new materials. To this end we use the codes that we develop on our own, but also use external software