Electron structure theory

The group is studying atoms, molecules, clusters and material properties through the calculation of its electronic structures. For this we apply laws of quantum mechanics in the form of the Schrödinger equation using wave function methods and, foremost, density functional teori (DFT).

Our calculations are performed on high-performance computers at the Swedish supercomputer center (HPC2N, PDC and NSC) using advanced computer software. Our research also contributes to the improvement of these calculational methods for faster simulations, and to make it possible to do simulations of larger systems

Our expertise lies in the calculations of dislocations and defects in materials, metal-molecule and metal-semiconductor interactions, chemical bonding and weak dispersion driven bonds (van der Waals interactions) and theoretical scanning tunneling microscopy (STM) images and curves.