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In some models, periodic configurations can be shown to be stable under, both, global $\ell^2$ or local perturbations. This is not the case for aperiodic media. The specific class of aperiodic media we are interested, in arise from taking two 2D periodic crystals and stacking them parallel at a relative twist. In periodic media, phonons are generalized eigenvectors for a stability operator acting on $\ell^2$, coming from a mechanical energy. The goal of our analysis is to provide phonons in the given class of aperiodic media with meaning. As rigorously established for the 1D Frenkel-Kontorova model and previously applied by one of the authors, we assume that we can parametrize minimizing lattice deformations w.r.t. local perturbations via continuous stacking-periodic functions, for which we previously derived a continuous energy density functional. Such (continuous) energy densities are analytically and computationally much better accessible compared to discrete energy functionals. In order to pass to an $\ell^2$-based energy functional, we also study the offset energy w.r.t. given lattice deformations, under $\ell^1$-perturbations. Our findings show that, in the case of an undeformed bilayer heterostructure, while the energy density can be shown to be stable under the assumption of stability of individual layers, the offset energy fails to be stable in the case of twisted bilayer graphene. We then establish conditions for stability and instability of the offset energy w.r.t. the relaxed lattice. Finally, we show that, in the case of incommensurate bilayer homostructures, i.e., two equal layers, if we choose minimizing deformations according to the global energy density above, the offset energy is stable in the limit of zero twist angle. Consequently, in this case, one can then define phonons as generalized eigenvectors w.r.t. the stability operator associated with the offset energy., Comment: 50 pages, 8 figures

Recent work of three of the authors showed that the operator which maps the local density of states of a one-dimensional untwisted bilayer material to the local density of states of the same bilayer material at non-zero twist, known as the twist operator, can be learned by a neural network. In this work, we first provide a mathematical formulation of that work, making the relevant models and operator learning problem precise. We then prove that the operator learning problem is well-posed for a family of one-dimensional models. To do this, we first prove existence and regularity of the twist operator by solving an inverse problem. We then invoke the universal approximation theorem for operators to prove existence of a neural network capable of approximating the twist operator., Comment: 28 pages, 4 figures

We review ergodic properties of one-dimensional incommensurate bilayer materials, especially the convergence of the density of states in the large-volume limit, from the perspective of the theory of ergodic Schr\"odinger operators. More precisely, we first provide a short introduction to ergodic Schr\"odinger operators as a unifying concept in spectral theory at a level accessible for nonspecialists. We then present two natural tight-binding models of incommensurate bilayer materials in one dimension and prove convergence of their density of states measures in the large volume limit using ideas from the theory of ergodic Schr\"odinger operators., Comment: 20 pages, report on independent study project by NJE during Summer and Fall 2023 supervised by ABW

We use the Wigner transformation and asymptotic analysis to systematically derive the semi-classical model for the Schr\"{o}dinger equation in arbitrary spatial dimensions, with any periodic structure. Our particular emphasis lies in addressing the \textit{diabatic} effect, i.e., the impact of Bloch band crossings. We consider both deterministic and random scenarios. In the former case, we derive a coupled Liouville system, revealing lower-order interactions among different Bloch bands. In the latter case, a coupled system of radiative transport equations emerges, with the scattering cross-section induced by the random inhomogeneities. As a specific application, we deduce the effective dynamics of a wave packet in graphene with randomness., Comment: Updated version. To appear in SIAM Journal on Applied Mathematics

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., Comment: 27 pages, 8 figures

We give a complete and rigorous derivation of the mechanical energy for twisted 2D bilayer heterostructures without any approximation beyond the existence of an empirical many-body site energy. Our results apply to both the continuous and discontinuous continuum limit. Approximating the intralayer Cauchy-Born energy by linear elasticity theory and assuming an interlayer coupling via pair potentials, our model reduces to a modified Allen-Cahn functional. We rigorously control the error, and, in the case of sufficiently smooth lattice displacements, provide a rate of convergence for twist angles satisfying a Diophantine condition., Comment: 67 pages, 9 figures, V4: Streamlined presentation

In this expository article, we present a systematic formal derivation of the Kubo formula for the linear-response current due to a time-harmonic electric field applied to non-interacting, spinless charged particles in a finite volume in the quantum setting. We model dissipation in a transparent way by assuming a sequence of scattering events occurring at random-time intervals modeled by a Poisson distribution. By taking the large-volume limit, we derive special cases of the formula for free electrons, continuum and tight-binding periodic systems, and the nearest-neighbor tight-binding model of graphene. We present the analogous formalism with dissipation to derive the Drude conductivity of classical free particles., Comment: 35 pages. Small corrections and improvements to exposition

We describe the low-temperature optical conductivity as a function of frequency for a quantum-mechanical system of electrons that hop along a polymer chain. To this end, we invoke the Su-Schrieffer-Heeger \emph{tight-binding} Hamiltonian for non-interacting spinless electrons on a one-dimensional (1D) lattice. Our goal is to show via asymptotics how the interband conductivity of this system behaves as the smallest energy bandgap tends to close. Our analytical approach includes: (i) the Kubo-type formulation for the optical conductivity with a nonzero damping due to microscopic collisions; (ii) reduction of this formulation to a 1D momentum integral over the Brillouin zone; and (iii) evaluation of this integral in terms of elementary functions via the three-dimensional Mellin transform with respect to key physical parameters and subsequent inversion in a region of the respective complex space. Our approach reveals an intimate connection of the behavior of the conductivity to particular singularities of its Mellin transform. The analytical results are found in good agreement with direct numerical computations., Comment: 35 pages, 10 figures

The Bistritzer-MacDonald (BM) model, introduced in \cite{Bistritzer2011}, attempts to capture the electronic properties of twisted bilayer graphene (TBG), even at incommensurate twist angles, by an effective periodic model over the bilayer moir\'e pattern. Starting from a tight-binding model, we identify a regime where the BM model emerges as the effective dynamics for electrons modeled as wave-packets spectrally concentrated at the monolayer Dirac points, up to error that can be rigorously estimated. Using measured values of relevant physical constants, we argue that this regime is realized in TBG at the first "magic" angle., Comment: 50 pages, 9 figures. Fixed wave-packet scaling, bounded some higher-order terms in the residual, and added reference to Bal-Cazeaux-Massatt-Quinn. Bounding the higher-order terms required strengthening our assumption on the regularity of initial data

Topological insulators (TIs) are renowned for their remarkable electronic properties: quantised bulk Hall and edge conductivities, and robust edge wave-packet propagation, even in the presence of material defects and disorder. Computations of these physical properties generally rely on artificial periodicity (the supercell approximation), or unphysical boundary conditions (artificial truncation). In this work, we build on recently developed methods for computing spectral properties of infinite-dimensional operators. We apply these techniques to develop efficient and accurate computational tools for computing the physical properties of TIs. These tools completely avoid such artificial restrictions and allow one to probe the spectral properties of the infinite-dimensional operator directly, even in the presence of material defects and disorder. Our methods permit computation of spectra, approximate eigenstates, spectral measures, spectral projections, transport properties, and conductances. Numerical examples are given for the Haldane model, and the techniques can be extended similarly to other TIs in two and three dimensions.

We consider the chiral model of twisted bilayer graphene introduced by Tarnopolsky-Kruchkov-Vishwanath (TKV). TKV have proved that for inverse twist angles $\alpha$ such that the effective Fermi velocity at the moir\'e $K$ point vanishes, the chiral model has a perfectly flat band at zero energy over the whole Brillouin zone. By a formal expansion, TKV found that the Fermi velocity vanishes at $\alpha \approx .586$. In this work, we give a proof that the Fermi velocity vanishes for at least one $\alpha$ between $.57$ and $.61$ by rigorously justifying TKV's formal expansion of the Fermi velocity over a sufficiently large interval of $\alpha$ values. The idea of the proof is to project the TKV Hamiltonian onto a finite dimensional subspace, and then expand the Fermi velocity in terms of explicitly computable linear combinations of modes in the subspace, while controlling the error. The proof relies on two propositions whose proofs are computer-assisted, i.e., numerical computation together with worst-case estimates on the accumulation of round-off error which show that round-off error cannot possibly change the conclusion of the computation. The propositions give a bound below on the spectral gap of the projected Hamiltonian, an Hermitian $80 \times 80$ matrix whose spectrum is symmetric about $0,$ and verify that two real 18th order polynomials, which approximate the numerator of the Fermi velocity, take values with definite sign when evaluated at specific values of $\alpha$. Together with TKV's work our result proves existence of at least one perfectly flat band of the chiral model., Comment: 61 pages (last 7 pages are supplementary material), 11 figures. Improved after review comments: (1) proved that the Fermi velocity perturbation series converges for $|\alpha| < 1/3$ (2) added proof that round-off error cannot affect the conclusions of our numerical computations (3) more extensive discussion of related work

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., Comment: 30 pages, 9 figures. Updated with much weakened hypotheses on energy window from analytic to twice differentiable, and simpler proof, thanks to a comment by Lucien Jezequel

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge transformation. Over the past few decades, there have been many works which have focused on optimizing the choice of gauge so that the corresponding Wannier functions are maximally localized or reflect some symmetry of the underlying system. In this work, we consider fully non-periodic materials where the usual Wannier functions are not well defined and gauge optimization is impossible. To tackle the problem of calculating exponentially localized generalized Wannier functions in both periodic and non-periodic system we discuss the "Iterated Projected Position (IPP)" algorithm. The IPP algorithm is based on matrix diagonalization and therefore unlike optimization based approaches it does not require initialization and cannot get stuck at a local minimum. Furthermore, the IPP algorithm is guaranteed by a rigorous analysis to produce exponentially localized functions under certain mild assumptions. We numerically demonstrate that the IPP algorithm can be used to calculate exponentially localized bases for the Haldane model, the Kane-Mele model (in both $\mathbb{Z}_2$ invariant even and $\mathbb{Z}_2$ invariant odd phases), and the $p_x + i p_y$ model on a quasi-crystal lattice., Comment: 19 pages, 26 figures

Defects in the atomic structure of crystalline materials may spawn electronic bound states, known as \emph{defect states}, which decay rapidly away from the defect. Simplified models of defect states typically assume the defect is surrounded on all sides by an infinite perfectly crystalline material. In reality the surrounding structure must be finite, and in certain contexts the structure can be small enough that edge effects are significant. In this work we investigate these edge effects and prove the following result. Suppose that a one-dimensional infinite crystalline material hosting a positive energy defect state is truncated a distance $M$ from the defect. Then, for sufficiently large $M$, there exists a resonance \emph{exponentially close} (in $M$) to the bound state eigenvalue. It follows that the truncated structure hosts a metastable state with an exponentially long lifetime. Our methods allow both the resonance frequency and associated resonant state to be computed to all orders in $e^{-M}$. We expect this result to be of particular interest in the context of photonic crystals, where defect states are used for wave-guiding and structures are relatively small. Finally, under a mild additional assumption we prove that if the defect state has negative energy then the truncated structure hosts a bound state with exponentially-close energy., Comment: 33 pages, a few small typos fixed

Exponentially-localized Wannier functions (ELWFs) are an orthonormal basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline, conditions which guarantee existence of ELWFs in dimensions one, two, and three are well-known, and methods for constructing the ELWFs numerically are well-developed. We consider the case where the material is insulating but not necessarily crystalline, where much less is known. In one spatial dimension, Kivelson and Nenciu-Nenciu have proved ELWFs can be constructed as the eigenfunctions of a self-adjoint operator acting on the Fermi projection. In this work, we identify an assumption under which we can generalize the Kivelson-Nenciu-Nenciu result to two dimensions and higher. Under this assumption, we prove that ELWFs can be constructed as the eigenfunctions of a sequence of self-adjoint operators acting on the Fermi projection. We conjecture that the assumption we make is equivalent to vanishing of topological obstructions to the existence of ELWFs in the special case where the material is crystalline. We numerically verify that our construction yields ELWFs in various cases where our assumption holds and provide numerical evidence for our conjecture., Comment: 64 pages, 15 figures. Many revisions: (1) Proof generalized WFs we construct are (a) WFs when system periodic (b) respectful of time-reversal, so gap conditions imply topological triviality (2) Proofs streamlined using integral kernel of P; generalized to more general position operators (3) Fixed error in constructive proof that PXP gaps implies analytic and periodic Bloch frame in 2d

We consider a model of electrons in a finite topological insulator. We numerically study the propagation of electronic wave-packets localized near edges of the structure in the presence of defects and random disorder. We compare the propagation with computations of the \emph{spectral localizer index}: a spatially local topological index. We find that without disorder, wave-packets propagate along boundaries between regions of differing spectral localizer index with minimal loss, even in the presence of strong defects. With disorder, wave-packets still propagate along boundaries between regions of differing localizer index, but lose significant mass as they propagate. We also find that with disorder, the \emph{localizer gap}, a measure of the localizer index "strength", is generally smaller away from the boundary than without disorder. Based on this result, we conjecture that wave-packets propagating along boundaries between regions of differing spectral localizer index do not lose significant mass whenever the localizer gap is sufficiently large on both sides of the boundary., Comment: 29 pages, 16 figures

We present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one and two-dimensional crystalline materials. The problem is non-trivial since arbitrarily large finite "hard" truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge., Comment: 32 pages, 10 figures

We study the eigenvalue problem for a one-dimensional Dirac operator with a spatially varying ``mass'' term. It is well-known that when the mass function has the form of a kink, or \emph{domain wall}, transitioning between strictly positive and strictly negative asymptotic mass, $\pm\kappa_\infty$, at $\pm\infty$, the Dirac operator has a simple eigenvalue of zero energy (geometric multiplicity equal to one) within a gap in the continuous spectrum, with corresponding \emph{zero mode}, an exponentially localized eigenfunction. We prove that when the mass function has the form of \emph{two} domain walls separated by a sufficiently large distance $2 \delta$, the Dirac operator has two real simple eigenvalues of opposite sign and of order $e^{- 2 |\kappa_\infty| \delta}$. The associated eigenfunctions are, up to $L^2$ error of order $e^{- 2 |\kappa_\infty| \delta}$, linear combinations of shifted copies of the single domain wall zero mode. For the case of three domain walls, there are two non-zero simple eigenvalues as above and a simple eigenvalue at energy zero. Our methods are based on a Lyapunov-Schmidt reduction strategy and we outline their natural extension to the case of $n$ domain walls for which the minimal distance between domain walls is sufficiently large. The class of Dirac operators we consider controls the bifurcation of topologically protected ``edge states'' from Dirac points (linear band crossings) for classes of Schr\"odinger operators with domain-wall modulated periodic potentials in one and two space dimensions. The present results may be used to construct a rich class of defect modes in periodic structures modulated by multiple domain walls., Comment: 33 pages, 6 figures

We consider a model of an electron in a crystal moving under the influence of an external electric field: Schroedinger's equation in one spatial dimension with a potential which is the sum of a periodic function $V$ and a smooth function $W$. We assume that the period of $V$ is much shorter than the scale of variation of $W$ and denote the ratio of these scales by $\epsilon$. We consider the dynamics of $\textit{semiclassical wavepacket}$ asymptotic (in the limit $\epsilon \downarrow 0$) solutions which are spectrally localized near to a $\textit{crossing}$ of two Bloch band dispersion functions of the periodic operator $- \frac{1}{2} \partial_z^2 + V(z)$. We show that the dynamics is qualitatively different from the case where bands are well-separated: at the time the wavepacket is incident on the band crossing, a second wavepacket is `excited' which has $\textit{opposite}$ group velocity to the incident wavepacket. We then show that our result is consistent with the solution of a `Landau-Zener'-type model., Comment: To appear in Communications in Mathematical Physics; 42 pages, 5 figures

We consider a model of an electron in a crystal moving under the influence of an external electric field: Schr\"{o}dinger's equation with a potential which is the sum of a periodic function and a general smooth function. We identify two dimensionless parameters: (re-scaled) Planck's constant and the ratio of the lattice spacing to the scale of variation of the external potential. We consider the special case where both parameters are equal and denote this parameter $\epsilon$. In the limit $\epsilon \downarrow 0$, we prove the existence of solutions known as semiclassical wavepackets which are asymptotic up to `Ehrenfest time' $t \sim \ln 1/\epsilon$. To leading order, the center of mass and average quasi-momentum of these solutions evolve along trajectories generated by the classical Hamiltonian given by the sum of the Bloch band energy and the external potential. We then derive all corrections to the evolution of these observables proportional to $\epsilon$. The corrections depend on the gauge-invariant Berry curvature of the Bloch band, and a coupling to the evolution of the wave-packet envelope which satisfies Schr\"{o}dinger's equation with a time-dependent harmonic oscillator Hamiltonian. This infinite dimensional coupled `particle-field' system may be derived from an `extended' $\epsilon$-dependent Hamiltonian. It is known that such coupling of observables (discrete particle-like degrees of freedom) to the wave-envelope (continuum field-like degrees of freedom) can have a significant impact on the overall dynamics., Comment: 51 pages; The following changes have been made: (1) revised introduction, (2) Section 1.5 of the earlier version has been removed, and replaced with a Remark 1.10 (in the current Section 1.4) and reference to T. Ohsawa & M. Leok (reference [29]). (3) Appendix D on certain uniform bounds in the quasi-momentum parameter, p, has been added. (4) Additional references have also been given