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MM: Fachverband Metall- und Materialphysik
MM 47: Poster Session II
MM 47.17: Poster
Mittwoch, 14. März 2018, 18:30–19:45, Poster C
The AiiDA-FLEUR package and how you can predict XPS spectra with it — •Jens Bröder1,2, Nicola Helfer2, Gregor Michalicek1, Daniel Wortmann1, Rudi Koslowski2, Christian Linsmeier2, and Stefan Blügel1 — 1Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany — 2Institut für Energie- und Klimaforschung - Plasmaphysik, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
We present some workflows of the AiiDA-FLEUR [1] package, allowing the user to easily perform complex tasks with the all-electron density functional theory (DFT) code FLEUR [2] through AiiDA [3] (Automated interactive Infrastructure and database for material science). The package empowers users with the ability to run FLEUR simulations just with python code and connects them to the tools of the python universe (i.e. Jupyter, pymatgen, ase, ...).
Further we focus on certain results of the core level shifts, turn-key solutions for X-ray photoelectron spectroscopy (XPS) results of bulk materials and surfaces for surface science. These ab initio results are compared to experimental data (i.e. Beryllium compounds) and we demonstrate how they help with spectra interpretation.
We acknowledge partial support from the EU Centre of Excellence “MaX Materials Design at the Exascale” (Grant No. 676598).
www.github.com/broeder-j/aiida-fleur
www.flapw.de
G. Pizzi, et al. Comp. Mat. Sci. 111, 218-230 (2016)