SKM 2021 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 18: Posters Magnetism V
MA 18.23: Poster
Freitag, 1. Oktober 2021, 10:00–13:00, P
Automated spin-dynamics simulations with AiiDA-Spirit — •Philipp Rüßmann1, Jordi Ribas Sobreviela1,2, Moritz Sallermann1, and Stefan Blügel1 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Jülich, Germany — 2RWTH Aachen University, Aachen, Germany
The Spirit framework (spirit-code.github.io) allows to perform spin-dynamics simulations of magnetic materials based on the solution of the Landau-Lifshitz-Gilbert equation. These calculations can be used, for example, to find the magnetic ground state based on exchange coupling parameters, to calculate the Curie Temperature with a Monte Carlo method or perform geodesic nudged elastic band calculations for the minimal energy transition path between two magnetic states. We present the AiiDA-Spirit plugin (aiida-spirit.readthedocs.io) that connects the Spirit code to the AiiDA framework. AiiDA allows to perform automated calculations while keeping track of the data provenance between calculations. The AiiDA-Spirit plugin is able to use exchange coupling parameters calculated based on first-principles calculations within the AiiDA-KKR package (aiida-kkr.readthedocs.io). This facilitates multi-scale modelling, bridging the gap from the atomic scale of quantum mechanical simulations to the micrometer scale of magnetic structures and devices. --- We acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG) under Germany's Excellence Strategy -- Cluster of Excellence Matter and Light for Quantum Computing (ML4Q) EXC 2004/1 -- 390534769.