The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations

JuSER (Forschungszentrum Jülich)

Abstract

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of $γ$-Fe, where the complex spin-spiral ground state is investigated.

Authors 6

1. Philipp Rüßmann

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

2. Jordi Ribas Sobreviela Aachen

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

   RWTH Aachen University, 52062 Aachen, Germany

3. Moritz Sallermann

   University of Iceland · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

   Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III,107 Reykjavik, Iceland

4. Markus Hoffmann

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich

5. Florian Rhiem

   Forschungszentrum Jülich

   Affiliation as printed

   Peter Grünberg Institut / Jülich Centre for Neutron Science - Technical Services andAdministration (PGI/JCNS-TA), Forschungszentrum Jülich, 52425 Jülich, Germany

6. Stefan Blügel

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich