Advanced materials for hydrogen storage

Theoretical methods

The density functional theory code DACAPO developed at the Center for Atomic-scale Materials Design (CAMd) at the Technical University of Denmark (DTU) is the cornerstone of the theoretical work in the group. We also use the PHONON software package to calculate phonon dispersions needed to determine the free energy and structural stability of new complex hydrides.

In the group we have access to supercomputing facilities both at the DCSC centre at the University of Copenhagen (KU) and the local 256 node Linux-cluster (mary) at Risø.