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O: Fachverband Oberflächenphysik

O 50: Electronic structure theory II

O 50.3: Vortrag

Dienstag, 10. März 2026, 15:00–15:15, TRE/PHYS

Spectroscopy of chemisorped systems from a first-principles local-orbital representation — •Simiam Ghan and Jens Nørskov — Technical University of Denmark DTU

We present a local-orbital representation of density functional theory (DFT) which elucidates the properties of chemisorped systems. A direct calculation of orbital overlap and coupling matrix elements between the adsorbate and surface allows us to construct the hybridization function, familiar from e.g. Anderson-Newns-Grimley models, which encodes rich orbital phase interactions[1]. Beyond a qualitative tool, we demonstrate the quantitative correspondence of this object to observables in ultrafast spectroscopy and scanning-tunneling spectroscopy. The scheme is generally useful to assess the coupling between a local state and its environment from first principles.

[1] S. Ghan et al., J. Chem. Phys. 158, 234103 (2023).

Keywords: Density Functional Theory DFT; Newns-Anderson model; chemisorption; Ultrafast Dynamics; Electron Transfer