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


icet v0.2.1 released

We just released version 0.2.1 of icet, a Python library for the construction and sampling of alloy cluster expansions. icet is now also installable via pip....

Melting gold at room temperature

We just published a paper in Physical Review Materials, in which we demonstrate by both experiment and simulation that the topmost surface layers of a gold t...

hiPhive v0.2 released

We just released version 0.2 of hiPhive, a very efficient tool for the construction of high-order force constant expansions. You might want to check this out...

Design principles for phosphors

Phosphor-converted white-light-emitting diodes (pc-WLEDs) are efficient light sources used in lighting, high-tech displays, and electronic devices. A long- s...