The Theoretical Chemistry group of Prof. P. Blaha has expertise in:

• WIEN2k, a full-potential APW+lo program package for the calculation of the electronic structure of solids: This program package has been developed over the last 20 years and implements one of the most accurate bandstructure methods (APW+lo) into a quite user-friendly and efficient code. It is licensed by more than 800 groups worldwide at Universities and Industry (see http://www.wien2k.at).
• Electronic, geometric and magnetic structure of solids by ab initio bandstructure calculations based on density functional theory (DFT).
• High performance computing using efficient numerical methods and parallelization.