Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 12: Poster session I

MM 12.18: Poster

Montag, 1. April 2019, 19:15–20:45, Poster C

The AiiDA-KKR plugin for high-throughput ab-initio impurity embedding — •Fabian Bertoldo, Philipp Rüßmann, Jens Bröder, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

We present the AiiDA-KKR package [1,2] which enables users to conveniently perform complex tasks with the JuKKR package through AiiDA [3] (Automated interactive infrastructure and database for material science). Therefore, the plugin and its respective workflows are introduced. They significantly reduce the workload of the user by automating most of the trivial steps of large-scale scientific calculations. Especially, results will be stored in a database and the provenance of all conducted steps (inputs, checkpoints, results) can be tracked and accessed at any desired point. The workflows and calculation can be launched with simple python scripts. Using this framework, we calculate the behavior of impurities in different host systems. Due to the high-throughput design of AiiDA and the AiiDA-KKR package we are now able to investigate multiple of those impurities in an easy manner which was not possible before by just using the plain KKR code.

[1] https://github.com/JuDFTteam/aiida-kkr

[2] https://aiida-kkr.readthedocs.io

[3] G. Pizzi, et al. Comp. Mat. Sci. 111, 218-230 (2016)