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
