arXiv subjects

M. Charlebois

Publications and source records attributed to M. Charlebois.

At least 19 recordsLinked to original sources

arXiv2026

Monte Carlo Diagonalization for Hubbard Model

The Hubbard model has often been studied with exact diagonalization (ED). This impurity solver is fundamentally limited by the exponential scaling of the Fock space. To address this problem, we introduce Monte Carlo diagonalization. Using a truncated Fock space constructed with a Monte Carlo approach, we reduce the size of the basis required to represent the Hamiltonian. We can then apply the Lanczos and band Lanczos algorithms in this truncated basis to find the ground state and the Green function. This results in a significant economy of resources, an important speed up in the computational time and the capacity to break the $\sim 20$-site limit of ED.

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arXiv2026

Subbath Cluster Dynamical Mean-Field Theory

Cluster Dynamical Mean-Field Theory (CDMFT) with an Exact Diagonalization (ED) impurity solver faces exponential scaling limitations from the Hilbert space dimension. We introduce Subbath CDMFT (SB-CDMFT), an alternative to the conventional ED-CDMFT method in which the discrete bath is subdivided into separate subbaths, each coupled to the cluster with distinct hybridization functions. In this approach, only one subbath at a time is actively involved in ED, dramatically reducing the computational cost by replacing a single large impurity problem with multiple smaller separate ones. Our method successfully reproduces key physical properties including particle-hole symmetry and Mott physics, while allowing for an extended bath representation at a fraction of the typical computational cost.

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arXiv2026

Dynamics of superconducting pairs in the two-dimensional Hubbard model

The frequency structure of the superconducting correlations in cuprates gives insights on the pairing mechanism. Here we present an exhaustive study of this problem in the two-dimensional Hubbard model with cellular dynamical mean-field theory. To this end, we systematically quantify the dependence on doping $δ$ and interaction strength $U$ of the superconducting gap, of the frequency scales where $d$-wave pairing occurs, and of their relative contribution to pairing. For all values of $U$ and $δ$, we find pair-forming processes confined to frequencies set by the superexchange interaction and followed by pair-breaking processes, ruling out both pair-forming and pair-breaking processes on the scale of $U$. This suggests that at high frequencies, the effect of $U$ is eliminated by the $d$-wave paring, and that at small frequencies, $U$ generates the superexchange interaction that leads to low-frequency pair-forming processes providing the net contribution to pairing.

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arXiv2026

The Frenkel line and the pseudogap: an analogy between classical and electronic fluids

Asymptotically close to critical end-points of first-order transitions, maxima in thermodynamic quantities occur along a line called the Widom line, a concept first introduced in classical fluids. This concept has been extended to strongly correlated electronic fluids in the context of the Mott transition. Namely, upon increasing interaction strength in the Hubbard model at half-filling, one finds a first-order Mott metal-insulator transition with a critical endpoint at high temperature, above which several crossover lines are observable. Using the dynamical cluster approximation for the triangular-lattice Hubbard model, we compute a new crossover line, the Frenkel line, a concept borrowed from classical fluids that is useful for defining a sharp crossover between the pseudogap and the correlated Fermi liquid. The Frenkel line in the electron fluid is defined by the appearance of back-scattering upon entering the pseudogap. The signature of back-scattering is the existence of a negative value in the time-domain optical conductivity. The Frenkel line extends to high temperatures.

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arXiv2024

An occupation number quantum subspace expansion approach to compute the single-particle Green function: an opportunity for noise filtering

We introduce a hybrid quantum-classical algorithm to compute the Green function for strongly correlated electrons on noisy intermediate-scale quantum (NISQ) devices. The technique consists in the construction of a non-orthogonal excitation basis composed of a set of single-particle excitations generated by occupation number operators. The excited sectors of the Hamiltonian in this basis can then be measured on the quantum device and a classical post-processing procedure yields the Green function in the Lehmann representation. The technique allows for noise filtering, a useful feature for NISQ devices. To validate the approach, we carry out a set of proof-of-principle calculations on the single-band Hubbard model on IBM quantum hardware. For a 2 site system we find good agreement between the results of quantum simulations and the exact result for the local spectral function. This proof-of-principle also shows that the noise filtering provides a reliable way to get rid of satellite peaks present in the spectral weight obtained from a NISQ device. A simulation of a 4 site system carried out on classical hardware suggests that the approach can achieve similar accuracy for larger systems.

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arXiv2024

Doping the Mott insulating state of the triangular-lattice Hubbard model reveals the Sordi transition

It has been reported that upon doping a Mott insulator, there can be a crossover to a pseudogaped metallic phase followed by a first-order transition to another thermodynamically stable metallic phase. We call this first-order metal-metal transition the Sordi transition. It was argued that the initial reports of Sordi transitions at finite temperature could be explained by finite size effects and biases related to the model and method used. In this work, we report the Sordi transition on larger clusters at finite temperature on a triangular lattice, where long-range antiferromagnetic fluctuations are frustrated, using a different method, the dynamical cluster approximation instead of the cellular dynamical mean-field theory. This demonstrates that this first-order transition is a directly observable transition in doped Mott insulators and that it is relevant for experiments on candidate spin-liquid organic materials.

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arXiv2023

Superconductivity in the two-dimensional Hubbard model with cellular dynamical mean-field theory: a quantum impurity model analysis

Doping a Mott insulator gives rise to unconventional superconducting correlations. Here we address the interplay between d-wave superconductivity and Mott physics using the two-dimensional Hubbard model with cellular dynamical mean-field theory on a $2\times2$ plaquette. Our approach is to study superconducting correlations from the perspective of a cluster quantum impurity model embedded in a self-consistent bath. At the level of the cluster, we calculate the probabilities of the possible cluster electrons configurations. Upon condensation we find an increased probability that cluster electrons occupy a four-electron singlet configuration, enabling us to identify this type of short-range spin correlations as key to superconducting pairing. The increased probability of this four-electron singlet comes at the expense of a reduced probability of a four-electron triplet with no significant probability redistribution of fluctuations of charges. This allows us to establish that superconductivity at the level of the cluster primarily involves a reorganisation of short-range spin correlations rather than charge correlations. We gain information about the bath by studying the spectral weight of the hybridization function. Upon condensation, we find a transfer of spectral weight leading to the opening of a superconducting gap. We use these insights to interpret the signatures of superconducting correlations in the density of states of the system and in the zero-frequency spin susceptibility.

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arXiv2023

Dynamical Variational Monte Carlo as a quantum impurity solver: Application to Cluster Dynamical Mean-Field Theory

Two of the primary sources of error in the Cluster dynamical mean-field theory (CDMFT) technique arise from the use of finite size clusters and finite size baths, which makes the development of impurity solvers that can treat larger systems an essential goal. In this work we introduce an impurity solver based on the recently developed dynamical variational Monte Carlo (dVMC) method. Variational Monte Carlo possesses a favorable scaling as a function of system size, which enables the treatment of systems beyond the reach of current exact diagonalization solvers. To benchmark the technique, we perform a systematic set of CDMFT calculations on the one-dimensional Hubbard model. We compare to results obtained with an exact diagonalization solver for small clusters, and against the exact solution in the thermodynamic limit obtained by Lieb and Wu for larger clusters. The development of improved impurity solvers will help extend the reach of quantum cluster methods, which can be applied to a wide range of strongly-correlated electron systems, promising new insights on their emergent behavior.

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arXiv2023

Mott transition, Widom line and pseudogap in the half-filled triangular lattice Hubbard model

The Mott transition is observed experimentally in materials that are magnetically frustrated so that long-range order does not hide the Mott transition at finite temperature. The Hubbard model on the triangular lattice at half-filling is a paradigmatic model to study the interplay of interactions and frustration on the normal-state phase diagram. We use the dynamical cluster approximation with continuous time auxiliary field quantum Monte Carlo to solve this model for 1, 4, 6, 12, and 16 site clusters with detailed analysis performed for the 6 site cluster. We show that a) for every cluster there is an inflection point in the double occupancy as a function of interaction, defining a Widom line that extends above the critical point of the first-order Mott transition; b) the presence of this line and the cluster size dependence argue for the observability of the Mott transition at finite temperature in the thermodynamic limit; c) the loss of spectral weight in the metal to Mott insulator transition as a function of temperature and for strong interactions is momentum dependent, the hallmark of a pseudogap. That pseudogap spans a large region of the phase diagram near the Mott transition.

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arXiv2022

Prediction of anomalies in the velocity of sound for the pseudogap of hole-doped cuprates

We predict sound anomalies at the doping $δ_{p}$ where the pseudogap ends in the normal state of hole-doped cuprates. Our prediction is based on the two-dimensional compressible Hubbard model using cluster dynamical mean-field theory. We find sharp anomalies (dips) in the velocity of sound as a function of doping and interaction. These dips are a signature of supercritical phenomena, stemming from an electronic transition without symmetry breaking below the superconducting dome. If experimentally verified, these signatures may help to solve the fundamental question of the nature of the pseudogap -- pinpointing its origin as due to Mott physics and resulting short-range correlations.

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arXiv2022

Fermi Arcs From Dynamical Variational Monte Carlo

Variational Monte Carlo is a many-body numerical method that scales well with system size. It has been extended to study the Green function only recently by Charlebois and Imada (2020). Here we generalize the approach to systems with open boundary conditions in the absence of translational invariance. Removing these constraints permits the application of embedding techniques like Cluster perturbation theory (CPT). This allows us to solve an enduring problem in the physics of the pseudogap in cuprate high-temperature superconductors, namely the existence or absence of Fermi arcs in the one-band Hubbard model. We study the behavior of the Fermi surface and of the density of states as a function of hole doping for clusters of up to 64 sites, well beyond the reach of modern exact diagonalization solvers. We observe that the technique reliably captures the transition from a Mott insulator at half filling to a pseudogap, evidenced by the formation of Fermi arcs, and finally to a metallic state at large doping. The ability to treat large clusters with quantum cluster methods helps to minimize potential finite size effects and enables the study of systems with long range orders, which will help extend the reach of these already powerful methods and provide important insights on the nature of various strongly correlated many-electron systems, including the high-T$_c$ cuprate superconductors.

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arXiv2021

Fermi arcs vs hole pockets: periodization of a cellular two-band model

It is still debated whether the low-doping Fermi surface of cuprates is composed of hole pockets or of disconnected Fermi arcs. Results from cellular dynamical mean field theory (c-DMFT) support the Fermi arcs hypothesis by predicting corresponding Fermi arcs for the Hubbard model. Here, we introduce a simple parametrization of the self-energy, in the spirit of Yang-Rice-Zhang theory, and show that state of the art c-CDMFT calculations cannot give a definitive answer to the question of Fermi arcs vs holes pockets, and this, independently of the periodization (cumulant or Green's function) used to display spectral weights of the infinite lattice. Indeed, when our model is restricted to a cluster and periodized like in c-DMFT, only two adjustable parameters suffice to reproduce the qualitative details of the frequency and momentum dependence of the low energy c-DMFT spectral weight for both periodizations. In other words, even though our starting model has a Fermi surface composed of hole and electron pockets, it leads to Fermi arcs when restricted to a cluster and periodized like in c-DMFT. We provide a new "compact tiling" scheme to recover the hole and electron pockets of our starting non-interacting lattice model, suggesting that better periodization schemes might exist.

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arXiv2021

Information-theoretic measures of superconductivity in a two-dimensional doped Mott insulator

A key open issue in condensed matter physics is how quantum and classical correlations emerge in an unconventional superconductor from the underlying normal state. We study this problem in a doped Mott insulator with information theory tools on the two-dimensional Hubbard model at finite temperature with cluster dynamical mean-field theory. We find that the local entropy detects the superconducting state and that the difference in the local entropy between the superconducting and normal states follows the same difference in the potential energy. We find that the thermodynamic entropy is suppressed in the superconducting state and monotonically decreases with decreasing doping. The maximum in entropy found in the normal state above the overdoped region of the superconducting dome is obliterated by superconductivity. The total mutual information, which quantifies quantum and classical correlations, is amplified in the superconducting state of the doped Mott insulator for all doping levels, and shows a broad peak versus doping, as a result of competing quantum and classical effects.

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arXiv2019

Intrinsic Cluster-Shaped Density Waves in Cellular Dynamical Mean-Field Theory

It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here, we investigate in more detail how this broken translation invariance manifests itself. This allows to disentangle artificial broken translation invariance effects from the genuine strongly correlated effects captured by CDMFT. We report artificial density waves taking the shape of the cluster---cluster density waves---in all our zero temperature CDMFT solutions, including pair density waves in the superconducting state. We discuss the limitations of periodization regarding this phenomenon, and we present mean-field density-wave models that reproduce CDMFT results at low energy in the superconducting state. We then discuss how these artificial density waves help the agreement of CDMFT with high temperature superconducting cuprates regarding the low-energy spectrum, in particular for subgap structures observed in tunnelling microscopy. We relate these subgap structures to nodal and anti-nodal gaps in our results, similar to those observed in photoemission experiments. This fortuitous agreement suggests that spatial inhomogeneity may be a key ingredient to explain some features of the low-energy underdoped spectrum of cuprates with strongly correlated methods. This work deepens our understanding of CDMFT and clearly identifies signatures of broken translation invariance in the presence of strong correlations.

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arXiv2019

Pseudogap, van Hove Singularity, Maximum in Entropy and Specific Heat for Hole-Doped Mott Insulators

The first indication of a pseudogap in cuprates came from a sudden decrease of NMR Knight shift at a doping-dependent temperature $T^*(δ)$. Since then, experiments have found phase transitions at a lower $T^*_\text{phase}(δ)$. Using plaquette cellular dynamical mean-field for the square-lattice Hubbard model at high temperature, where the results are reliable, we show that $T^*(δ)$ shares many features of $T^*_\text{phase}(δ)$. The remarkable agreement with several experiments, including quantum critical behavior of the electronic specific heat, supports the view that the pseudogap is controlled by a finite-doping extension of the Mott transition. We propose further experimental tests.

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arXiv2017

Hall effect in cuprates with incommensurate spin-density wave

The presence of incommensurate spiral spin-density waves (SDW) has been proposed to explain the $p$ (hole doping) to $1+p$ jump measured in the Hall number $n_H$ at a doping $p^*$. Here we explore {\it collinear} incommensurate SDW as another possible explanation of this phenomenon, distinct from the incommensurate {\it spiral} SDW proposal. We examine the effect of different SDW strengths and wavevectors and we find that the $n_H\sim p$ behavior is hardly reproduced at low doping. The calculated $n_H$ and Fermi surfaces give characteristic features that should be observed, thus the lack of these features in experiment suggests that the incommensurate collinear SDW is unlikely to be a good candidate to explain the $n_H\sim p$ observed in the pseudogap regime.

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arXiv2017

Phenomenological theories of the low-temperature pseudogap: Hall number, specific heat and Seebeck coefficient

Since its experimental discovery, many phenomenological theories successfully reproduced the rapid rise from $p$ to $1+p$ found in the Hall number $n_H$ at the critical doping $p^*$ of the pseudogap in superconducting cuprates. Further comparison with experiments is now needed in order to narrow down candidates. In this paper, we consider three previously successful phenomenological theories in a unified formalism---an antiferromagnetic mean field (AF), a spiral incommensurate antiferromagnetic mean field (sAF), and the Yang-Rice-Zhang (YRZ) theory. We find a rapid rise in the specific heat and a rapid drop in the Seebeck coefficient for increasing doping across the transition in each of those models. The predicted rises and drops are locked, not to~$p^*$, but to the doping where anti-nodal electron pockets, characteristic of each model, appear at the Fermi surface shortly before~$p^*$. While such electron pockets are still to be found in experiments, we discuss how they could provide distinctive signatures for each model. We also show that the range of doping where those electron pockets would be found is strongly affected by the position of the van~Hove singularity.

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arXiv2017

Effects of interaction strength, doping, and frustration on the antiferromagnetic phase of the two-dimensional Hubbard model

Recent quantum-gas microscopy of ultracold atoms and scanning tunneling microscopy of the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical mean-field theory, we map out the antiferromagnetic (AF) phase of the two-dimensional Hubbard model as a function of interaction strength $U$, hole doping $δ$ and temperature $T$. The Néel phase boundary is non-monotonic as a function of $U$ and $δ$. Frustration induced by second-neighbor hopping reduces Néel order more effectively at small $U$. The doped AF is stabilized at large $U$ by kinetic energy and at small $U$ by potential energy. The transition between the AF insulator and the doped metallic AF is continuous. At large $U$, we find in-gap states similar to those observed in scanning tunneling microscopy. We predict that, contrary to the Hubbard bands, these states are only slightly spin polarized.

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