Prof. Dr. G.K.H. Madsen: Theoretical Materials Chemistry:
Scale bridging transport.: Heat management poses agrand challenge that can make the whole difference between a working device andan abandoned design. With the mean free path of heat carrying phonons being inthe micro-meter range, extending the ab-initio modelling of thermal transportto the mesoscale level will represent a tremendous advancement. With specialfocus on power electronics and thermoelectric materials we are developing ascale-briding frame-work that opens the door to predictive modelling ofmaterials of industrial interest. We distribute the BoltzTraP and BoltzTraP2 codes and are partners inthe ALMAbte consortium.
Materials discovery: New materials for battery,thermoelectric, photo-voltaic as well as catalysts are key to the solution ofthe grand challenges facing the world today. Using ab-initio methods we use thecalculated thermochemistry and properties to discover and understand newmaterials. With the advent of automated atomistic simulations, theincorporation of shared data-repositories in materials design projects cansignificantly speed up the process.
Prof. Dr. P. Blaha: Computational Materials Science – Home ofWIEN2k
Theoreticaldescription of solids using density functional theory and the WIEN2k code.
ThisWIEN2k code has been developed in our group for more than 30 years and is oneof the most accurate packages in the field. It has been licensed by more than3000 user groups worldwide.
