TY  - CONF
AU  - Wasmer, Johannes
AU  - Mozumder, Rubel
AU  - Rüssmann, Philipp
AU  - Assent, Ira
AU  - Blügel, Stefan
TI  - Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators
PB  - RWTH Aachen University
M1  - FZJ-2023-05856
PY  - 2022
N1  - Abstract also available on the event website https://www.psik2022.net/
AB  - 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 of the topological insulator Bi2Te3, magnetically co-doped with transition metal impurities (dimers). 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 NequIP [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:2205.06643 (2022)
T2  - Psi-k 2022 Conference
CY  - 22 Aug 2022 - 25 Aug 2022, Lausanne (Switzerland)
Y2  - 22 Aug 2022 - 25 Aug 2022
M2  - Lausanne, Switzerland
LB  - PUB:(DE-HGF)24
DO  - DOI:10.34734/FZJ-2023-05856
UR  - https://juser.fz-juelich.de/record/1020055
ER  -