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000910508 1001_ $$0P:(DE-Juel1)157882$$aRüssmann, Philipp$$b0$$eCorresponding author
000910508 245__ $$aThe AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations
000910508 260__ $$aLausanne$$bFrontiers Media$$c2022
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000910508 520__ $$aLandau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of γ–Fe, where the complex spin-spiral ground state is investigated.
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000910508 7001_ $$0P:(DE-HGF)0$$aRibas Sobreviela, Jordi$$b1
000910508 7001_ $$0P:(DE-Juel1)174583$$aSallermann, Moritz$$b2
000910508 7001_ $$0P:(DE-Juel1)162311$$aHoffmann, Markus$$b3
000910508 7001_ $$0P:(DE-Juel1)138265$$aRhiem, Florian$$b4$$ufzj
000910508 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b5
000910508 773__ $$0PERI:(DE-600)2759394-0$$a10.3389/fmats.2022.825043$$gVol. 9, p. 825043$$p825043$$tFrontiers in Materials$$v9$$x2296-8016$$y2022
000910508 8564_ $$uhttps://juser.fz-juelich.de/record/910508/files/The%20AiiDA-Spirit%20Plugin%20for%20Automated.pdf$$yOpenAccess
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