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

Leitbild (Deutsch)

Leitbild (Englisch) 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.

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

Personen

Titel	Nachname	Vorname
Projektass.(FWF) Dipl.-Ing. BSc	Adel	Alexander
Projektass.(FWF) Dipl.-Ing. BSc	Buchner	Florian
Projektass.in Dipl.-Ing.in BSc	Buckova	Nina
Projektass.(FWF) MSc	Cen	YuJie
Assistant Prof. PhD	Comas Vives	Aleix
Univ.Ass.in Dr.in rer.nat. MSc	Heid	Esther Carina
BSc	Mähr	Martin
Assistant Prof. Dipl.-Chem.in Dr.in	Podewitz	Maren
Projektass.(FWF) Dipl.-Ing. BSc	Schörghuber	Johannes
Projektass.(FWF) MSc	Talmazan	Radu Alexandru
Univ.Ass. MSc	Unglert	Nico
Projektass.(FWF) Dipl.-Ing. BSc	Wanzenböck	Ralf
Projektass.(FWF) Dipl.-Ing. Dr.rer.nat.	Wieser	Sandro

Fachgebiete nach Statistik Austria

Code	Fachgebiet(Deutsch)	Fachgebiet(Englisch)
1317	Theoretische Chemie	Theoretical chemistry

Gäste

Kategorie	Vorname	Nachname	Land	Von	Bis
Gastvortragende/r	Rossitza, Prof. Dr.	Pentcheva	Deutschland	11/04/2018	11/04/2018
Gastvortragende/r	Daniel, Prof.	Boese	Österreich	31/10/2018	31/10/2018
Gastvortragende/r	Curtarolo, Prof. Dr.	Stefano	Vereinigte St. v. Amerika	23/05/2018	23/05/2018