Journal Article

FZJ-2022-03891

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The AiiDA-Spirit Plugin for Automated Spin-Dynamics Simulations and Multi-Scale Modeling Based on First-Principles Calculations

Rüssmann, P. (Corresponding author)FZJ* ; Ribas Sobreviela, J. ; Sallermann, M.FZJ* ; Hoffmann, M.FZJ* ; Rhiem, F.FZJ* ; Blügel, S.FZJ*

2022
Frontiers Media Lausanne

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Please use a persistent id in citations: http://hdl.handle.net/2128/32168  doi:10.3389/fmats.2022.825043

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.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA - HPC (JARA-HPC)
4. JARA-FIT (JARA-FIT)
5. PGI Technische und administrative Infrastruktur (PGI-JCNS-TA)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2022

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