Decomposing Electronic Structures in Twisted Multilayers: Bridging Spectra and Incommensurate Wave Functions

Abstract: Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics. Despite this interest, a comprehensive description of their electronic structure, especially in dealing with incommensurate wave functions, poses a persistent challenge. Here, we introduce a unified theoretical framework for efficiently describing the electronic structure covering both spectrum and wave functions in twisted multilayer systems, accommodating both commensurate and incommensurate scenarios. Our analysis reveals that physical observables in these systems can be systematically decomposed into contributions from individual layers and their respective ${k}$ points, even in the presence of intricate interlayer coupling. This decomposition facilitates the computation of wave function-related quantities relevant to response characteristics beyond spectra. We propose a local low-rank approximated Hamiltonian in the truncated Hilbert space that can achieve any desired accuracy, offering numerical efficiency compared to the previous large-scale calculations. The validity of our theory is confirmed through computations of spectra and optical conductivity for moir\'e TBG, and demonstrating its applicability in incommensurate quasicrystalline TBG. Our findings provide a generic approach to studying the electronic structure of twisted multilayer systems and pave the way for future research.