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MA: Fachverband Magnetismus

MA 45: Computational Magnetism

MA 45.4: Vortrag

Freitag, 21. März 2025, 10:15–10:30, H18

High-throughput workflow for predicting magnetic ground states — •Hao Wang and Hongbin Zhang — Technical University of Darmstadt, 64287 Darmstadt, Germany

Obtaining the correct magnetic ground state is crucial for understanding the nature of magnetism and serves as a foundation for engineering functional magnetic materials for interesting applications. In this work, we present a high-throughput computational workflow designed to accurately determine the exchange interaction J_ij matrices and other relevant parameters for a wide range of magnetic systems. Combining the four-state energy mapping method with the Green’s function approach, we construct symmetrized Heisenberg Hamiltonians to model magnetic interactions. Furthermore, by integrating atomistic spin dynamics Vampire package, our framework enables the efficient prediction of magnetic ground states. This scalable workflow not only improves computational efficiency for complex magnetic materials but also provides a robust platform for exploring the fundamental properties of magnetic systems.

Keywords: first-principals calculation; high-throughput calculation; magnetic ground states