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arXiv:2105.07010 · Chinese Physics Letters

Momentum Space Quantum Monte Carlo on Twisted Bilayer Graphene

Xu Zhang, Gaopei Pan, Yi Zhang, Jian Kang, Zi Yang Meng

Published Jul 1, 2021• 75 citations
arXivHTMLPDF

Abstract

We report an implementation of the momentum space quantum Monte Carlo (QMC) method on the interaction model for the twisted bilayer graphene (TBG). The long-range Coulomb repulsion is treated exactly with the flat bands, spin and valley degrees of freedom of electrons taking into account. We prove the absence of the minus sign problem for QMC simulation when either the two valleys or the two spin degrees of freedom are considered. By taking the realistic parameters of the twist angle and interlayer tunnelings into the simulation, we benchmark the QMC data with the exact band gap obtained at the chiral limit, to reveal the insulating ground states at the charge neutrality point (CNP). Then, with the exact Green’s functions from QMC, we perform stochastic analytic continuation to obtain the first set of single-particle spectral function for the TBG model at CNP. Our momentum space QMC scheme therefore offers the controlled computation pathway for systematic investigation of the electronic states in realistic TBG model at various electron fillings.

DOI
10.1088/0256-307x/38/7/077305

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We report an implementation of the momentum space quantum Monte Carlo (QMC) method on the interaction model for the twisted bilayer graphene (TBG). The long-range Coulomb repulsion is treated exactly with the flat bands, spin and valley degrees of freedom of electrons taking into account. We prove the absence of the minus sign problem for QMC simulation when either the two valleys or the two spin degrees of freedom are considered. By taking the realistic parameters of the twist angle and interlayer tunnelings into the simulation, we benchmark the QMC data with the exact band gap obtained at the chiral limit, to reveal the insulating ground states at the charge neutrality point (CNP). Then, with the exact Green’s functions from QMC, we perform stochastic analytic continuation to obtain the first set of single-particle spectral function for the TBG model at CNP. Our momentum space QMC scheme therefore offers the controlled computation pathway for systematic investigation of the electronic states in realistic TBG model at various electron fillings.
The rich phenomenology of twisted bilayer graphene (TBG) near the magic angle is believed to arise from electron correlations in topological flat bands.An unbiased approach to this problem is highly desirable, but also particularly challenging, given the multiple electron flavors, the topological obstruction to defining tight-binding models, and the long-ranged Coulomb interactions.While numerical simulations of realistic models have thus far been confined to zero temperature, typically excluding some spin or valley species, analytic progress has relied on fixed point models away from the realistic limit.Here, we present unbiased Monte Carlo simulations of realistic models of magic-angle TBG at charge neutrality.We establish the absence of a sign problem for this model in a momentumspace approach and describe a computationally tractable formulation that applies even on breaking chiral symmetry and including band dispersion.Our results include (i) the emergence of an insulating Kramers intervalley coherent ground state in competition with a correlated semimetal phase, (ii) detailed temperature evolution of order parameters and electronic spectral functions that reveal a "pseudogap" regime, in which gap features are established at a higher temperature than the onset of order, and (iii) predictions for electronic tunneling spectra and their evolution with temperature.Our results pave the way towards uncovering the physics of magic-angle graphene through exact simulations of over a hundred electrons across a wide temperature range.
Abstract Twisted bilayber graphene (TBG) has revealed fascinating quantum many-body states, and unstrained chargeneutral TBG at 1.08° is understood, both experimentally and theoretically , as a correlated insulator due to the interplay of long-range Coulomb interactions and the quantum metrics of flat bands. However, the fate of the ground state as one continuously tunes the twisted angle is still largely unknown. Here, theoretically, by employing a newly developed momentum-space continuous-field quantum Monte Carlo method that can fully take into account the long-range Coulomb interactions and quantum metrics of flat bands with system sizes that were not possible before , we show that charge-neutral TBG realizes an angle-tuned quantum phase transition with Gross-Neveu criticality at Θc ~ 1.20(1)°, from the analyses of single-particle spectra, free energy and the order parameter of inter-valley coherence. This shows the exciting possibility that by tuning away from 1.08°, pristine TBG can mimic a fundamental phase transition of Dirac fermions.
Determining the nature of charge carriers is a fundamental goal in the study of strongly correlated electron systems. Here, we employ the continuous-field momentum-space quantum Monte Carlo method to reveal exotic "Dirac trion" excitations in the finite-temperature normal state of twisted bilayer graphene. While the ground state is a symmetry-breaking insulator with gapped (∼\sim∼ 20 meV) electron-like excitations, we show that a small temperature (∼\sim∼ 3 meV), well below the interaction scale, drives the system into a strongly fluctuating symmetric normal state. We demonstrate that this normal state hosts gapless excitations consisting of three-particle bound states, two electrons and one hole, that are exactly orthogonal to the higher-energy electrons at the zero-momentum gapless point. These Dirac trions have the remarkable property of being arbitrarily light despite being composed of heavy constituents, and their spectra can be easily tuned by varying the twist angle and interlayer hopping strength. Our unbiased quantum many-body computation sheds light on the Dirac trions in a projected correlated flat-band setting and opens the door for further investigation of many-body excitations in strongly correlated topological bands beyond Landau levels.
Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG.
Abstract One of the most remarkable theoretical findings in magic angle twisted bilayer graphene (TBG) is the emergence of ferromagnetic Slater determinants as exact ground states for the interacting Hamiltonian at the chiral limit. This discovery provides an explanation for the correlated insulating phase which has been experimentally observed at half filling. This work is the first mathematical study of interacting models in magic angle graphene systems. These include not only TBG but also TBG-like systems featuring four flat bands per valley, and twisted trilayer graphene systems with equal twist angles. We identify symmetries of the chiral limit of the Bistritzer-MacDonald Hamiltonian that are responsible for characterizing the Hartree-Fock ground states as zero energy many-body ground states. Furthermore, for a general class of Hamiltonian, we establish criteria that the ferromagnetic Slater determinants are the unique ground states within the class of uniformly half-filled, translation invariant Slater determinants. We then demonstrate that these criteria can be explicitly verified for TBG and TBG-like systems at the chiral limit, using properties of Jacobi- θ{\theta }θ θ and Weierstrass- ℘{\wp }℘ ℘ functions.
Twisted bilayer graphene is an exciting platform for exploring correlated quantum phases, extremely tunable with respect to both the single-particle bands and the interaction profile of electrons. Here, we investigate the phase diagram of twisted bilayer graphene as described by an extended Hubbard model on the honeycomb lattice with two fermionic orbitals (valleys) per site. Besides the special extended cluster interaction QQQ, we incorporate the effect of gating through an on-site Hubbard-interaction UUU. Within quantum Monte Carlo, we find valence-bond solid, Nel-valley antiferromagnetic or charge-density wave phases. Further, we elucidate the competition of these phases by noticing that the cluster interaction induces an exotic constraint on the Hilbert space, which we dub the cluster rule, in analogy to the famous pyrochlore spin-ice rule. Formulating the perturbative Hamiltonian by projecting into the cluster-rule manifold, we perform exact diagonalization and construct the fixed-point states of the observed phases. Finally, we compute the local electron density patterns as signatures distinguishing these phases, which could be observed with scanning tunneling microscopy. Our paper capitalizes on the notion of cluster constraints in the extended Hubbard model of twisted bilayer graphene and suggests a scheme towards realization of several symmetry-breaking insulating phases in a twisted-bilayer graphene sheet.