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


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.

Research Team

  Name Contact
Prof. Dr. Roser Valentí
+49 (0)69 798-47816
Dr. Young-Joon Song
+49 (0)69 798-47829