We are a young team working in the field of computer simulations for solids. We apply state-of-the-art numerical techniques, ranging from density-functional theory over many-body techniques to advanced methods like structure prediction algorithms. We apply these methods to several open questions of current solid state research, such as the properties of iron-based superconductors, thernoelectrics, or strongly-correlated systems with strong spin-orbit coupling. The work horse of our research are computational packages, such as VASP, Quantum Espresso, Wien2k, or TRIQS. In addition to applications, we do  not only apply those methods but spend time and money also to further develop our tools.
For currently running projects, please consult the Research Topics section. Within these projects, it is always possible to do Bachelor- and Master-theses work. If you are interested in internationally-embedded cutting-edge research, contact Markus Aichhorn.

Our START project 'TOPOMAT' has been recently extended! We can continue our research now for another three years at least, thanks to the Austrian Science Fund FWF.

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Latest Publications

Ab initio prediction of a two-dimensional variant of the iridate IrO2
A. Smolyanyuk, I.I. Mazin, M. Aichhorn, and L. Boeri

Fork Tensor Product States - Efficient Three Orbital Real Time DMFT Solver
Daniel Bauernfeind, Manuel Zingl, Robert Triebl, Markus Aichhorn, Hans Gerd Evertz

Search for high-Tc conventional superconductivity at megabar pressures in the lithium-sulfur system
Christian Kokail, Christoph Heil, Lilia Boeri