Materials Science

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Materials with specific characteristics are crucial for many technological and industrial products. They can, for instance, improve existing functionalities, introduce new features, 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 numerical simulations, and on the other hand, it 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". Our goals are:

  • Development and implementation of new approaches and algorithms for material science research, focusing on atomistic simulations. The main codes which are developed at BSC are SIESTA and BigDFT, while we also have various collaborations with other research groups.
  • Numerical simulations to discover and characterize new materials, using both in-house and externally developed codes.