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TU-Wien
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Forschungsbereich Theoretische Chemie
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Fakultät für Technische Chemie
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Institut für Materialchemie
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Forschungsbereich Theoretische Chemie
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Forschungsgruppe Theoretische Materialchemie
E165-03-1
Forschungsgruppe Theoretische Materialchemie
Leitung
Univ.Prof. PhD Georg Kent Hellerup Madsen
Übersicht
Fachgebiete
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
Ao.Univ.-Prof.i.R. Dipl.-Ing. Dr.techn.
Blaha
Peter
Projektass. Dipl.-Ing. BSc
Buchner
Florian
Projektass.in Dipl.-Ing.in BSc
Buckova
Nina
Projektass.(FWF) MSc
Cen
YuJie
Assistant Prof. PhD
Comas Vives
Aleix
Projektass. MSc
De Landsheere
Jasper
Univ.Ass.in Dr.in rer.nat. MSc
Heid
Esther Carina
Projektass.(FWF) BSc MSc
Ketter
Michael
BSc
Mähr
Martin
Assistant Prof. Dipl.-Chem.in Dr.in
Podewitz
Maren
Projektass.(FWF) Dipl.-Ing. BSc
Schörghuber
Johannes
Univ.Ass. MSc
Unglert
Nico
Projektass.(FWF) Dipl.-Ing. BSc
Wanzenböck
Ralf
Projektass.(FWF) Dipl.-Ing. Dr.rer.nat.
Wieser
Sandro
F
P
1
N
E
Fachgebiete nach Statistik Austria
Code
Fachgebiet(Deutsch)
Fachgebiet(Englisch)
1317
Theoretische Chemie
Theoretical chemistry