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

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 $\gamma$-Fe, where the complex spin-spiral ground state is investigated.

References in corpus (17)

• Skyrmion Lattice in a Chiral Magnet
• Data-driven materials science: status, challenges and perspectives
• AiiDA: Automated Interactive Infrastructure and Database for Computational Science
• Materials Cloud, a platform for open computational science
• The 2020 Skyrmionics Roadmap
• A method for atomistic spin dynamics simulations: implementation and examples
• Effect of magnetic frustration on nematicity and superconductivity in Fe chalcogenides
• AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
• Antiskyrmions stabilized at interfaces by anisotropic Dzyaloshinskii-Moriya interaction
• Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation
• Creation and confirmation of Hopfions in magnetic multilayer systems
• Spirit: Multifunctional Framework for Atomistic Spin Simulations
• Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
• Hopfions in chiral magnets
• Systematic derivation of realistic spin-models for beyond-Heisenberg solids
• Epsilon-iron as a spin-smectic state
• The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

Cited by in corpus (1)

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