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A computationally efficient workflow for obtaining the low-energy symmetrictight-binding Hamiltonians for twisted multilayer systems is presented in thiswork. We apply this scheme to twisted bilayer graphene at the first magicangle. As initial step, the full-energy tight-binding Hamiltonian is generatedby the Slater-Koster model with parameters fitted to ab-initio data at largerangles. Then, the low-energy symmetric four-band and twelve-band Hamiltoniansare constructed using the maximum-localization procedure subjected to crystaland time-reversal-symmetry constraints. Finally, we compute extended Hubbardparameters for both models within the constrained random phase approximation(cRPA) for screening, which again respect the symmetries. The relevant data andresults of this work are freely available via an online repository. Ourworkflow, exemplified in this work on twisted bilayer graphene, isstraightforwardly transferable to other twisted multi-layer materials.

Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab-initio input