My research interests are the calculation and prediction of properties of advanced materials and systems on the nanoscale. To this end I use a variety of computational methods, from electronic structure methods based on density functional theory to the density matrix renormalization group.

Current research focuses on

Wide Bandgap Semiconductors

Mostly oxide and chalcogenide (Sulfur, Selenium, Tellurium) based materials with potential applications in thin-film solar cells and transparent electronics. Our main interest are the effects of point defects on optical and electronic properties as well as interface properties.

Transport Phenomena in Conducting Polymers

Our focus are the functionalized pentacene and anthradithiophene thin films that are investigated in the lab of Prof. Ostroverkova. We take a broad approach and plan to systematically explore and develop computational methods to predict optical and electronic properties of organic molecules and solids.

Ferroelectric Properties of Perovskite Solid Solutions

Defects in Carbon nanotubes

Thermodynamics of Metal Nanoclusters

Small is different. The properties of metal nanoclusters differ greatly from the corresponding bulk material. We use Monte Carlo and Molecular Dynamics simulations and both empirical potentials and ab initio methods to study the thermodynamics of clusters from 2 to 10,000 atoms.

Flair: Density Functional Theory Code

Flair is a density functional theory code using the full potential linear augmented planewave method (FLAPW). I am a co-developer of this code together with Mike Weinert, Raimund Podloucky and Josef Redinger. flair is freely available upon request.