Institute of Materials Chemistry
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Univ. Prof. Dr. G. 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-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.  



Georg Madsen. Scholar

Jesus Carrete. Scholar

Marco Arrigoni, Scholar

Fabian Otte, Scholar

Bonny Dongre. Scholar

Peter Kovacs


Recent Highlights

17.12.23 BoltzTraP2 has been released. More information can be found in the arxiv BoltzTraP2 article. Merry Christmas.

17.08.18 Ankita's paper on the exceptional phonon scattering of boron defects in 3C-SiC is published in PRL.

17.07.11 The almaBTE paper is published in Comp. Phys. Comm. The almaBTE code allows scale-bridging modelling of thermal transport based purely on ab-initio data. More information can be found here