Accurate spectroscopic fingerprints obtained from density functional theory

Date

May 25, 2016

Time

4:30 PM - 6:00 PM

Speaker

Michael Walter

Affiliation

(Univ. Freiburg, Fraunhofer IWM)

Language

en

Main Topic

Physik

Other Topics

Physik

Host

Seminar Quantm Dynamics

Description

Materials science moves towards complex materials structured at the nanoscale and the con-trolled creation of these. The structural and chemical characterization of such complex mate-rials can be efficiently supported by ab-initio calculations free from fitted parameters. Here in particular density functional theory (DFT) has been proved to be successful due to its fortu-nate computational cost. The proof of the relation between the models and real materials is given by spectroscopy. We show that accurate absolute binding energies of core electrons in molecules and bulk materi-als can be efficiently calculated by spin paired density-function theory employing a Δ Kohn-Sham (ΔKS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing ΔKS energies to experi-mental molecular X-ray photoelectron spectra. The correct prediction of absolute and relative binding energies on a wide range of molecules, metals and insulators is demonstrated [1]. [1] Michael Walter, Michael Moseler, Lars Pastewka http://arxiv.org/abs/1511.06610

Last modified: May 25, 2016, 9:42:45 AM