Prof. Dr. G.K.H. Madsen: Theoretical Materials Chemistry:
Scale bridging transport.: Heat management poses a grand challenge that can make the whole difference between a working device and an abandoned design. With the mean free path of heat carrying phonons being in the micro-meter range, extending the ab-initio modelling of thermal transport to the mesoscale level will represent a tremendous advancement. With special focus on power electronics and thermoelectric materials we are developing a scale-briding frame-work that opens the door to predictive modelling of materials of industrial interest. We distribute the BoltzTraP and BoltzTraP2 codes and are partners in the ALMAbte consortium.
Materials discovery: New materials for battery, thermoelectric, photo-voltaic as well as catalysts are key to the solution of the grand challenges facing the world today. Using ab-initio methods we use the calculated thermochemistry and properties to discover and understand new materials. With the advent of automated atomistic simulations, the incorporation of shared data-repositories in materials design projects can significantly speed up the process.
Prof. Dr. P. Blaha: Computational Materials Science – Home of WIEN2k
Theoretical description of solids using density functional theory and the WIEN2k code.
This WIEN2k code has been developed in our group for more than 30 years and is one of the most accurate packages in the field. It has been licensed by more than 3000 user groups worldwide.
