This title appears in the Scientific Report :
2023
Please use the identifier:
http://dx.doi.org/10.34734/FZJ-2023-05860 in citations.
Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators
Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators
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 a...
Saved in:
Personal Name(s): | Wasmer, Johannes (Corresponding author) |
---|---|
Mozumder, Rubel / Rüssmann, Philipp / Assent, Ira / Blügel, Stefan | |
Contributing Institute: |
Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Imprint: |
2023
|
DOI: |
10.34734/FZJ-2023-05860 |
Conference: | WE-Heraeus workshop on First-principles Green function formalisms, Athens (Greece), 2023-09-04 - 2023-09-07 |
Document Type: |
Conference Presentation |
Research Program: |
EXC 2004: Materie und Licht für Quanteninformation (ML4Q) Open-Access-Publikationskosten / 2022 - 2024 / Forschungszentrum Jülich (OAPKFZJ) Helmholtz School for Data Science in Life, Earth and Energy (HDS LEE) Joint Virtual Laboratort for AI, Data Analytics and Scalable Simulation Topological Matter EXC 2004: Matter and Light for Quantum Computing (ML4Q) |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
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) |