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

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Rüßmann, Philipp; Ribas Sobreviela, Jordi; Sallermann, Moritz; Hoffmann, Markus; Rhiem, Florian; Blügel, Stefan, 2024, "The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations", https://doi.org/10.26165/JUELICH-DATA/HVDAFE, Jülich DATA, V1

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Description	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 gamma-Fe, where the complex spin-spiral ground state is investigated.
Subject	Computer and Information Science; Physics
Keyword	density functional theory, spin-dynamics, Landau-Lifshitz-Gilbert equation, LLG, KKR, Monte Carlo, skyrmion
Related Publication	Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel, The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations, Materials Cloud Archive 2021.203 (2021) doi: 10.24435/materialscloud:9s-tx
Institute	IAS-1; PGI-1


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Citation Metadata

Dataset Persistent ID	doi:10.26165/JUELICH-DATA/HVDAFE
Publication Date	2024-04-30
Title	The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations
Author	Rüßmann, Philipp (PGI-1 / IAS-1) - ORCID: https://orcid.org/0000-0002-6196-2700 Ribas Sobreviela, Jordi (RWTH Aachen) Sallermann, Moritz (PGI-1 / IAS-1) Hoffmann, Markus (PGI-1 / IAS-1) Rhiem, Florian (PGI-JCNS) Blügel, Stefan (PGI-1 / IAS-1)
Contact	Use email button above to contact. Rüßmann, Philipp (PGI-1 / IAS-1)
Description	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 gamma-Fe, where the complex spin-spiral ground state is investigated.
Subject	Computer and Information Science; Physics
Keyword	density functional theory spin-dynamics Landau-Lifshitz-Gilbert equation LLG KKR Monte Carlo skyrmion
Related Publication	Philipp Rüßmann, Jordi Ribas Sobreviela, Moritz Sallermann, Markus Hoffmann, Florian Rhiem, Stefan Blügel, The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations, Materials Cloud Archive 2021.203 (2021) doi: 10.24435/materialscloud:9s-tx https://doi.org/10.24435/materialscloud:9s-tx
Depositor	Rüßmann, Philipp
Deposit Date	2024-04-29

FZJ Metadata

Institute	IAS-1; PGI-1
PoF IV topic	Topological Matter (POF4-5211)

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