Institute of Materials Chemistry
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Univ. Prof. Dr. Georg K. H. Madsen


Getreidemarkt 9/165
1060 Wien

Tel.: +43-1-58801-165306




Theoretical materials chemistry develops and applies electronic structure and scale bridging methods. The current focus is on density functional theory, thermal and electric transport properties and discovery and understanding of new materials.

Electronic structure methods

The basis of computational materials discovery is the continuous development of electronic structure methods. We develop new density functional theory methods which are distributed in WIEN2k and GPAW codes.

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-bridging framework 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.


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