Research unit profile

TU-Wien > Forschungsbereich Theoretische Chemie >Fakultät für Technische Chemie >Institut für Materialchemie >Forschungsbereich Theoretische Chemie >Forschungsgruppe Theoretische Materialchemie

Overview
Area of expertise (statistic Austria)

Concept (German)

Concept (English) 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.

Website https://www.imc.tuwien.ac.at/tc_madsen

People

Title	Surname	First name
Projektass.(FWF) Dipl.-Ing. BSc	Adel	Alexander
Ao.Univ.-Prof.i.R. Dipl.-Ing. Dr.techn.	Blaha	Peter
Projektass.in Dipl.-Ing.in BSc	Buckova	Nina
Projektass.(FWF) MSc	Cen	YuJie
Associate Prof. PhD	Comas Vives	Aleix
Projektass. Dipl.-Ing. MSc	De Landsheere	Jasper
Projektass. Dott. mag.	Di Meglio	Valeria
Projektass.in(FWF) BSc MSc	Doloszeski	Eva
Projektass.(FWF) MSc	Eseroglou	Christoforos
Senior Scientist Dr.rer.nat. MSc	Fellinger	Christian
Projektass.(FWF) Dipl.-Ing. BSc	Galustian	Leonard
Projektass. MSc	Ganser	Leon
Univ.Ass. MSc	Gerhaher	Anna Charlotte
Univ.Ass. Dipl.-Ing. BSc	Haidegger	Paul
Assistant Prof. Dr.in rer.nat. MSc	Heid	Esther Carina
Senior Scientist Dr.phil.	Hollauer	Catharina
Projektass.(FWF) Dr.rer.nat.	Karwounopoulos	Johannes
Projektass.(FWF) BSc MSc	Ketter	Michael
BSc	Konrad	Tristan
Projektass. Dipl.-Ing. BSc MSc	Kovar	Maximilian
	Ksiazek	Natalia
Projektass. MSc	Lemke	Synnöve
Univ.Ass. Dipl.-Ing. BSc	Mark	Konstantin Alexander
Univ.Ass. MSc	Mock	Eduard
BSc	Mähr	Martin

Area of expertise according to Statistik Austria

Code	Area of expertise (German)	Area of expertise (English)
1317	Theoretische Chemie	Theoretical chemistry