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Abstract Twisted bilayer graphene (TBG) has drawn significant interest due to recent experiments which show that TBG can exhibit strongly correlated behavior such as the superconducting and correlated insulator phases. Much of the theoretical work on TBG has been based on analysis of the Bistritzer-MacDonald model which includes a phenomenological parameter to account for lattice relaxation. In this work, we use a newly developed continuum model which systematically accounts for the effects of structural relaxation. In particular, we model structural relaxation by coupling linear elasticity to a stacking energy that penalizes disregistry. We compare the impact of the two relaxation models on the corresponding many-body model by defining an interacting model projected to the flat bands. We perform tests at charge neutrality at both the Hartree-Fock and Coupled Cluster Singles and Doubles (CCSD) level of theory and find the systematic relaxation model gives quantitative differences from the simplified relaxation model. 

We consider the problem of numerically computing the quantum dynamics of an electron in twisted bilayer graphene. The challenge is that atomic-scale models of the dynamics are aperiodic for generic twist angles because of the incommensurability of the layers. The Bistritzer-- MacDonald PDE model, which is periodic with respect to the bilayer's moir\'e pattern, has recently been shown to rigorously describe these dynamics in a parameter regime. In this work, we first prove that the dynamics of the tight-binding model of incommensurate twisted bilayer graphene can be approximated by computations on finite domains. The main ingredient of this proof is a speed of propagation estimate proved using Combes--Thomas estimates. We then provide extensive numerical computations, which clarify the range of validity of the Bistritzer--MacDonald model. 

We introduce a generalization of local density of states which is “windowed” with respect to position and energy, called the windowed local density of states (wLDOS). This definition generalizes the usual LDOS in the sense that the usual LDOS is recovered in the limit where the position window captures individual sites and the energy window is a delta distribution. We prove that the wLDOS is local in the sense that it can be computed up to arbitrarily small error using spatial truncations of the system Hamiltonian. Using this result we prove that the wLDOS is well-defined and computable for infinite systems satisfying some natural assumptions. We finally present numerical computations of the wLDOS at the edge and in the bulk of a “Fibonacci SSH model”, a one-dimensional non-periodic model with topological edge states.