We always welcome applications from motivated students and researchers of all levels. Exemplary projects are listed below. Please contact Jan Wilhelm for further details.
The main focus of the group is to develop large-scale electronic structure methods that are capable of dealing with hundreds to thousands of atoms in the simulation. Such large-scale electronic structure problems routinely arise when modeling liquids, disordered materials or interfaces. As an example, you see below a moiré structure of two hexagonal layers (blue and orange). Moiré structures feature very interesting physical properties, from superconductivity  to strong band gap variations . The unit cell of moiré structures is large, see below the black box as an example which contains roughly 500 atoms. Treating such a large unit cell is already a challenge for standard electronic structure methods.
We implement electronic structure methods in the open-source CP2K package [1,2]. CP2K uses Gaussian basis functions and can describe molecules as well as periodic systems. CP2K is optimized for massively parallel execution on the latest supercomputers and has a quickly growing user community in physics, chemistry and materials science.
The following projects are open in the field of large-scale electronic structure method development:
 T. D. Kühne et al., CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020).
 Y. Cao et al., Unconventional superconductivity in magic-angle graphene superlattices, Nature 556, 43-50 (2018).
 Shabani et al., Deep moiré potentials in twisted transition metal dichalcogenide bilayers, Nat. Phys. 17, 720-725 (2021).
Computational projects for analyzing ultrafast dynamics, bandgaps and energy levels are available:
If you are interested in a Master thesis project, please contact Jan Wilhelm.