arXiv subjects

Kevin D. Stubbs

Publications and source records attributed to Kevin D. Stubbs.

18 recordsLinked to original sources

arXiv2026

Relaxation effects on Hartree-Fock ground states in twisted bilayer graphene at even integer fillings

A standard approach for studying magic angle twisted bilayer graphene (MATBG)'s correlated electronic phase diagram is to project the Coulomb interaction down to effective models only involving electrons in single-particle flat bands and some nearby remote bands. We provide a novel systematic derivation of a single-particle continuum model of MATBG's single-particle properties which incorporates structural relaxation while remaining in the Lagrangian frame. We project the Coulomb interactions down to electrons occupying the flat bands of this model and compute the Hartree-Fock many-body ground states at fillings $ν= \pm 2$. We find that incorporating relaxation effects drives the model into a semi-metallic phase at $- 2$ because of particle-hole asymmetry in the relaxed model's single-particle dispersion and because the flat band wavefunctions become more concentrated leading to an enhanced Hartree potential. Our results corroborate recent ab initio density functional theory studies which also found semi-metallic phases at $-2$. We discuss potential explanations for why such phases have not been seen in experiments.

cond-mat.mes-hall↗

arXiv2026

Exactly flat bands beyond the chiral limit in Bistritzer--MacDonald Hamiltonians

The chiral limit of the Bistritzer--MacDonald model for twisted bilayer graphene has exactly flat bands at magic angles. We show that exact flatness can persist beyond the chiral limit with nonchiral tunnelling potentials in the usual symmetry class. We construct a family of nonchiral tunnelling potentials for which the Hamiltonian has at least two zero-energy states at every Bloch momentum and for every real value of the nonchiral coupling. This gives a family of counterexamples to Open Problem~3 of Zworski's survey \cite{ZworskiSurvey}. Conversely, we prove that every admissible potential with this property belongs to this family, thereby obtaining a complete characterization. By contrast, we show that the standard BM model, namely, BM Hamiltonians with first harmonic tunnelling potentials, does not admit exactly flat bands at the magic angle except possibly at a discrete set of nonchiral coupling strengths, with no finite accumulation point. To prove this, we introduce an explicit invertibility criterion. The criterion requires the projected perturbation to have a nonzero scalar coefficient at some Bloch momentum, obstructing exact flatness for general nonchiral tunnelling. A local Taylor expansion argument verifies the criterion for the standard BM potentials. For the family constructed above, however, the projected perturbation vanishes at every Bloch momentum, so the invertibility criterion fails.

math-ph↗

arXiv2026

Hartree--Fock coercivity for twisted bilayer graphene

We study the minimisers of the Hartree--Fock functional for flat bands in the chiral model of twisted bilayer graphene introduced by Tarnopolsky, Kruchkov, and Vishwanath. Our model is a continuous version of the discrete model considered by Becker, Lin and Stubbs in previous works and the first result is a direct analogue of main theorems of those papers: at half filling of the flat band of multiplicity two, there are exactly two minimisers, obtained by occupying either one of the two sub-bands. (A more general version of this result, stressing its topological origins, was presented in Appendix A.8 of the Lecture Notes by Tao-Zworski.) The new contribution is the strict coercivity of the Hessian of the Hartree--Fock functional at the two minimisers. It is a consequence of the difference between the Chern numbers of the component bands and can be optimistically considered as a soft version of a ``spectral gap''.

math-ph↗

arXiv2026

Spectral Gap of the Davies Generator for the Mean-Field Heisenberg Model

The mean-field Heisenberg ferromagnet is a quantum spin model on the complete graph with isotropic spin-1/2 interactions. This non-commuting Hamiltonian is permutation and $\mathsf{SU}(2)$ invariant, and its Gibbs states undergo an $\mathsf{SU}(2)$ symmetry breaking phase transition at inverse temperature $β=2$. We consider the associated Davies generator, a canonical model of open-system thermalization, and prove tight asymptotic estimates for its spectral gap at all noncritical temperatures. For fixed $β<2$, the gap as a function of number of qubits $n$ is $Θ(1)$, while for fixed $β>2$ the gap is $Θ(n^{-1})$. The matching upper bound of the spectral gap is witnessed by the total magnetization order parameter, suggesting that the low-temperature ($β>2$) slowdown is associated with broken continuous symmetry. Two key ingredients in our approach are a comparison argument, which introduces auxiliary generators to bound dissipation on nontrivial representations of the symmetry groups $\mathsf{SU}(2)$ and $\mathsf{S}_n$, and a decomposition of the space of observables into spherical tensor operators to reveal a form of monotonicity.

quant-ph↗

arXiv2026

Ab initio quantum embedding description of magic angle twisted bilayer graphene at even-integer fillings

Magic angle twisted bilayer graphene (MATBG) hosts narrow moiré bands with meV-scale energy splittings, making its correlated phases sensitive to both material parameters and modeling choices in low-energy downfolding. We develop an ab initio quantum-embedding workflow that derives interacting flat-band Hamiltonians from Kohn-Sham density functional theory (KS-DFT) of a relaxed, unstrained structure. Our model combines constrained random phase approximation (cRPA) screening, controlled double-counting subtraction, and an automated gauge-fixing procedure based on the selected columns of the density matrix (SCDM) that is compatible with symmetry-resolved many-body calculations. Solving the resulting models using Hartree-Fock (HF) and coupled cluster singles and doubles (CCSD), we recover robust insulating Kramers intervalley coherent (KIVC) states at charge neutrality ($ν=0$) and at electron doping ($ν=+2$). The main new physical effect appears on the hole-doped side: at $ν=-2$ we observe a fragile semimetal with a weak $\sqrt{3}\times\sqrt{3}$ Kekulé modulation and enhanced intervalley-scattering peaks in the Fourier-transformed local density of states. Although the underlying KS-DFT band structure is nearly particle-hole symmetric, the effective interacting Hamiltonian exhibits a pronounced particle-hole asymmetry at $ν=\pm 2$ that we trace to momentum-dependent single-particle renormalizations generated by subtraction terms constructed from reference densities consistent with the KS-DFT filling. Our work provides a first-principles route for connecting microscopic electronic structure, screened interactions, subtraction choices, and scanning tunneling microscopy signatures in MATBG.

cond-mat.str-el↗

arXiv2025

Interacting Twisted Bilayer Graphene with Systematic Modeling of Structural Relaxation

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.

math-ph↗

arXiv2025

The Many-Body Ground State Manifold of Flat Band Interacting Hamiltonian for Magic Angle Twisted Bilayer Graphene

At a magic relative twist angle, magic angle twisted bilayer graphene (MATBG) has an octet of flat bands that can host strong correlation physics when partially filled. A key theoretical discovery in MATBG is the existence of ferromagnetic Slater determinants as exact ground states of the corresponding flat band interacting (FBI) Hamiltonian. The FBI Hamiltonian describes the behavior of electrons that interact with each other in a high-dimensional space, and is constructed from the band structure of the non-interacting Bistritzer--MacDonald model at the chiral limit. A key property of the FBI Hamiltonian for MATBG is that it is frustration free and can be written as a sum of non-commuting terms. In this work, we provide a complete characterization of the ground state manifold of the FBI Hamiltonian, proving that it is precisely the linear span of such ferromagnetic Slater determinants.

math-ph↗

arXiv2024

Erasure conversion in Majorana qubits via local quasiparticle detection

Quasiparticle poisoning errors in Majorana-based qubits are not suppressed by the underlying topological properties, which undermines the usefulness of this proposed platform. This work tackles the errors originating from intrinsically excited quasiparticles by developing an erasure conversion scheme based on local quasiparticle detection. To model such measurements, we begin by constructing the quasiparticle position operator for the Kitaev chain. A measurement probe coupling to this operator is shown to allow projective measurements in the Wannier quasiparticle basis. Detection of quasiparticles in a region of width $d$ adjacent to each Majorana zero-energy mode allows implementation of an error-detecting Majorana stabilizer code $\mathcal{C}_d$ based on microscopic fermionic (non-topological) physical degrees of freedom. The implementation of $\mathcal{C}_d$ converts a large fraction of Pauli errors to erasure errors, thus achieving `erasure conversion' in Majorana qubits. We show that the fraction of Pauli errors escaping conversion to erasure errors is exponentially small in $d$, a result tied to the exponential localization of Wannier functions which we prove rigorously. The suppression in Pauli error rate comes at the cost of the erasure rate increasing sublinearly with $d$, but this can be readily compensated for by a suitable outer code, with the net effect being a higher threshold rate of quasiparticle poisoning. The framework developed here serves as a basis for understanding how realistic measurements, such as conductance measurements, could be utilized for achieving fault tolerance in these systems.

quant-ph↗

arXiv2024

On the Hartree-Fock Ground State Manifold in Magic Angle Twisted Graphene Systems

Recent experiments have shown that magic angle twisted bilayer graphene (MATBG) can exhibit correlated insulator behavior at half-filling. Seminal theoretical results towards understanding this phase in MATBG has shown that Hartree-Fock ground states (with a positive charge gap) can be exact many-body ground states of an idealized flat band interacting (FBI) Hamiltonian. We prove that in the absence of spin and valley degrees of freedom, the only Hartree-Fock ground states of the FBI Hamiltonian for MATBG are two ferromagnetic Slater determinants. Incorporating spin and valley degrees of freedom, we provide a complete characterization of the Hartree-Fock ground state manifold, which is generated by a ${\rm U}(4) \times {\rm U}(4)$ hidden symmetry group acting on five elements. We also introduce new tools for ruling out translation symmetry breaking in the Hartree-Fock ground state manifold, which may be of independent interest.

math-ph↗

arXiv2023

Exact ground state of interacting electrons in magic angle graphene

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 (TTG) systems with equal twist angles. We identify symmetries 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-$θ$ and Weierstrass-$\wp$ functions.

math-ph↗

arXiv2022

Interacting models for twisted bilayer graphene: a quantum chemistry approach

The nature of correlated states in twisted bilayer graphene (TBG) at the magic angle has received intense attention in recent years. We present a numerical study of an interacting Bistritzer-MacDonald (IBM) model of TBG using a suite of methods in quantum chemistry, including Hartree-Fock, coupled cluster singles, doubles (CCSD), and perturbative triples (CCSD(T)), as well as a quantum chemistry formulation of the density matrix renormalization group method (DMRG). Our treatment of TBG is agnostic to gauge choices, and hence we present a new gauge-invariant formulation to detect the spontaneous symmetry breaking in interacting models. To benchmark our approach, we focus on a simplified spinless, valleyless IBM model. At integer filling ($ν=0$), all numerical methods agree in terms of energy and $C_{2z} \mathcal{T}$ symmetry breaking. Additionally, as part of our benchmarking, we explore the impact of different schemes for removing ``double-counting'' in the IBM model. Our results at integer filling suggest that cross-validation of different IBM models may be needed for future studies of the TBG system. After benchmarking our approach at integer filling, we perform the first systematic study of the IBM model near integer filling (for $|ν|< 0.2$). In this regime, we find that the ground state can be in a metallic and $C_{2z} \mathcal{T}$ symmetry breaking phase. The ground state appears to have low entropy, and therefore can be relatively well approximated by a single Slater determinant. Furthermore, we observe many low entropy states with energies very close to the ground state energy in the near integer filling regime.

cond-mat.str-el↗

arXiv2022

Algebraic localization implies exponential localization in non-periodic insulators

Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic insulators that exponentially-localized Wannier functions exist if and only if there exists an orthonormal basis for the Fermi projection with finite second moment (i.e. all basis elements satisfy $\int |\boldsymbol{x}|^2 |w(\boldsymbol{x})|^2 \,\text{d}{\boldsymbol{x}} < \infty$). In this work, we establish a similar result for non-periodic insulators in two spatial dimensions. In particular, we prove that if there exists an orthonormal basis for the Fermi projection which satisfies $\int |\boldsymbol{x}|^{5 + ε} |w(\boldsymbol{x})|^2 \,\text{d}{\boldsymbol{x}} < \infty$ for some $ε> 0$ then there also exists an orthonormal basis for the Fermi projection which decays exponentially fast in space. This result lends support to the Localization Dichotomy Conjecture for non-periodic systems recently proposed by Marcelli, Monaco, Moscolari, and Panati

math-ph↗

arXiv2022

Reinforcement Learning with Neural Networks for Quantum Multiple Hypothesis Testing

Reinforcement learning with neural networks (RLNN) has recently demonstrated great promise for many problems, including some problems in quantum information theory. In this work, we apply RLNN to quantum hypothesis testing and determine the optimal measurement strategy for distinguishing between multiple quantum states $\{ ρ_{j} \}$ while minimizing the error probability. In the case where the candidate states correspond to a quantum system with many qubit subsystems, implementing the optimal measurement on the entire system is experimentally infeasible. We use RLNN to find locally-adaptive measurement strategies that are experimentally feasible, where only one quantum subsystem is measured in each round. We provide numerical results which demonstrate that RLNN successfully finds the optimal local approach, even for candidate states up to 20 subsystems. We additionally demonstrate that the RLNN strategy meets or exceeds the success probability for a modified locally greedy approach in each random trial. While the use of RLNN is highly successful for designing adaptive local measurement strategies, in general a significant gap can exist between the success probability of the optimal locally-adaptive measurement strategy and the optimal collective measurement. We build on previous work to provide a set of necessary and sufficient conditions for collective protocols to strictly outperform locally adaptive protocols. We also provide a new example which, to our knowledge, is the simplest known state set exhibiting a significant gap between local and collective protocols. This result raises interesting new questions about the gap between theoretically optimal measurement strategies and practically implementable measurement strategies.

quant-ph↗

arXiv2021

Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher

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.

math-ph↗

arXiv2021

Algebraic localization of Wannier functions implies Chern triviality in non-periodic insulators

For gapped periodic systems (insulators), it has been established that the insulator is topologically trivial (i.e., its Chern number is equal to $0$) if and only if its Fermi projector admits an orthogonal basis with finite second moment (i.e., all basis elements satisfy $\int |\boldsymbol{x}|^2 |w(\boldsymbol{x})|^2 \,\textrm{d}{\boldsymbol{x}} < \infty$). In this paper, we extend one direction of this result to non-periodic gapped systems. In particular, we show that the existence of an orthogonal basis with slightly more decay ($\int |\boldsymbol{x}|^{2+ε} |w(\boldsymbol{x})|^2 \,\textrm{d}{\boldsymbol{x}} < \infty$ for any $ε> 0$) is a sufficient condition to conclude that the Chern marker, the natural generalization of the Chern number, vanishes.

math-ph↗

arXiv2020

The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher

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.

math-ph↗

arXiv2019

Adaptive Procedures for Discrimination Between Arbitrary Tensor-Product Quantum States

Discrimination between quantum states is a fundamental task in quantum information theory. Given two arbitrary tensor-product quantum states (TPQS) $ρ_{\pm} = ρ_{\pm}^{(1)} \otimes \cdots \otimes ρ_{\pm}^{(N)}$, determining the joint $N$-system measurement to optimally distinguish between the two states is a hard problem. Thus, there is great interest in identifying local measurement schemes that are optimal or close-to-optimal. In this work, we focus on distinguishing between two general TPQS. We begin by generalizing previous work by Acin et al. (Phys. Rev. A 71, 032338) to show that a locally greedy (LG) scheme using Bayesian updating can optimally distinguish between two states that can be written as tensor products of arbitrary pure states. Then, we show that even in the limit of large $N$ the same algorithm cannot distinguish tensor products of mixed states with vanishing error probability. This poor asymptotic behavior occurs because the Helstrom measurement becomes trivial for sufficiently biased priors. Based on this, we introduce a modified locally greedy (MLG) scheme with strictly better performance. In the second part of this work, we compare these simple local schemes with a general dynamic programming (DP) approach that finds the optimal series of local measurements to distinguish the two states. When the subsystems are non-identical, we demonstrate that the ordering of the systems affects performance and we extend the DP technique to determine the optimal ordering adaptively. Finally, in contrast to the binary optimal collective measurement, we show that adaptive protocols on sufficiently large (e.g., qutrit) subsystems must contain non-binary measurements to be optimal. (The code that produced the simulation results in this paper can be found at: https://github.com/SarahBrandsen/AdaptiveStateDiscrimination)

quant-ph↗

arXiv2019

Phase Diagrams of Single Layer Two-Dimensional Transition Metal Dichalcogenides: Landau Theory

Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical properties. These materials exhibit a broad range of structural phases that can be induced via elastic strain, chemical doping, and electrostatic field effect. These transitions in turn can open and close the band gap of SL-TMDs, leading to metal-insulator transitions, and lead to emergence of more complex quantum phenomena. These considerations necessitate detailed understanding of the mesoscopic mechanisms of these structural phase transitions. Here we develop the Landau-type thermodynamic description of SL-TMDs on example of SL-(MoS2)1-x-(ReS2)x system and analyze the free energy surfaces, phase diagrams, and order parameter behavior. Our results predict the existence of multiple structural phases with 2-, 6- and 12-fold degenerated energy minima for in-plane and out of plane order parameters. This analysis suggests that out-of-plane ferroelectricity can exist in many of these phases, with the switchable polarization being proportional to the out-of-plane order parameter. We further predict that the domain walls in SL-(MoS2)1-x-(ReS2)x should become conductive above a certain strain threshold.

cond-mat.mtrl-sci↗