SKM 2023 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 10: Topological Insulators (joint session MA/TT)
MA 10.1: Vortrag
Montag, 27. März 2023, 15:00–15:15, HSZ 403
Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators — •Johannes Wasmer1, Rubel Mozumder1, Philipp Rüßmann1,2, Ira Assent1,3, and Stefan Blügel1 — 1Forschungszentrum Jülich, Germany — 2University of Würzburg, Germany — 3Aarhus University, Denmark
We present a benchmark study of surrogate models for impurities embedded into crystalline solids. Using the Korringa-Kohn-Rostoker Green Function method [1], we have built databases of several thousand calculations of single impurities (monomers) embedded into different elemental crystals, as well as magnetic transition metal impurity dimers embedded in the topological insulator Bi2Te3. We predict the converged monomer impurity electron potential and the isotropic exchange interaction of the impurity dimer in the classical Heisenberg model. From these surrogates, we intend to build transferable models for larger systems in the future, which will accelerate the convergence of our DFT codes. The study compares various recent E(3)-equivariant models such as ACE and MACE [2] in terms of performance and reproducible end-to-end workflows.
[1] P. Rüßmann et al., npj Comput Mater 7, 13 (2021)
[2] I. Batatia et al., arXiv:2206.07697 (2022)