Project Details
Projekt Print View

Ab Initio Modelling of Fe in Molecular, Surface and Bulk Environments (A01)

Subject Area Theoretical Condensed Matter Physics
Theoretical Chemistry: Molecules, Materials, Surfaces
Term since 2022
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 443703006
 
The aim of the project is to gain a fundamental understanding of the influence of molecular, surface and bulk environments on the electronic, magnetic and catalytic properties of Fe. For that we will develop a microscopic modelling framework based on a combination of density functional theory (DFT), projective Wannier functions, ab initio derived effective models and many-body methods to treat the correlated nature of Fe and investigate the role of its environment for the catalytic processes.
DFG Programme Collaborative Research Centres
Applicant Institution Technische Universität Darmstadt
 
 

Additional Information

Textvergrößerung und Kontrastanpassung