Electronic Structure of Materials

The electronic structure of materials is responsible for many of their exciting properties, such as magnetism, superconductivity, but also many optoelectronic properties.

Electronic structure methods, including solid-state density functional theory and many body approaches permit us to characterize these electronic effects and increasingly help design new materials with computational methods. Coupling electronic structure methods with the propagation of the system permits us to model complex chemical processes in their environment. In combination with methods to model the morphology and mesoscopic transport, theories electronic structure methods can be used to understand and optimize materials for many applications, including batteries, solar cells and displays.


Name Institut
Members of this Subtopic
Fink, Karin

Institute of Nanotechnology (INT)

Groß, Axel Helmholtz Institute Ulm for Electrochemical Energy Storage (HIU)
Heid, Rolf Institute for Quantum Materials and Technologies (IQMT)
Kondov, Ivan Steinbuch Centre for Computing (SCC)
Kozlowska, Mariana Institute of Nanotechnology (INT)
Studt, Felix Institute of Catalysis Research and Technology (IKFT)
Wenzel, Wolfgang Institute of Nanotechnology (INT)


Multiscale Simulation Methods enable full device modelling for many novel materials and devices, including printed organic light emitting diodes.