This is the home of the Computational Materials Research group, a subunit of the Materials and Surface Theory division at the Department of Physics at Chalmers University of Technology in Gothenburg (Sweden). We study ma­ter­ials for energy conversion and storage using electronic and atomic scale modeling, with the goal of improving existing and finding new materials.


Learn More


Learn More


Learn More


Ordering in inorganic clathrates

Many properties of inorganic clathrates such as Ba8Ga16-xGe30+x are sensitive to the distribution of the constituting species over the available lattice site...

Congratulations Leili!

On June, 7th 2017 Leili successfully defended her doctoral thesis titled First principles study of tungsten-based alloys: From defect thermodynamics to phase...

Welcome Sandeep and William!

As of April 2017, we have two new post-docs in the group. Both Sandeep Kumar Singh and William Armando Muñoz have previously been post-docs at Linköping Univ...

atomicrex released!

We just released the first public version of atomicrex, a versatile tool for the construction of advanced atomistic models that was developed together with A...


Welcome Magnus and Christopher!

As of August 2016, we have two new Ph.D. students in the group. Both Christopher Linderälv and Magnus Rahm have previously carried out their Master thesis wo...