Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures

Abstract

AbstractWe introduce three developments within the stochastic many-body perturbation theory: efficient evaluation of off-diagonal self-energy terms, construction of Dyson orbitals, and stochastic constrained random phase approximation. The stochastic approaches readily handle systems with thousands of atoms. We use them to explore the electronic states of twisted bilayer graphene (tBLG) characterized by giant unit cells and correlated electronic states. We document the formation of electron localization under compression; weakly correlated states are merely shifted in energy. We demonstrate how to efficiently downfold the correlated subspace on a model Hamiltonian with a screened frequency-dependent two-body interaction. For the 6° tBLG system, the onsite interactions are between 200 and 300 meV under compression. The Dyson orbitals exhibit spatial distribution similar to the mean-field single-particle states. Under pressure, the electron-electron interactions increase in the localized states; however, the dynamical screening does not fully balance the dominant bare Coulomb interaction.