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
• Subproject of: SFB 1487: Iron, upgraded!
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Professorin Dr. Maria Roser Valenti