arXiv subjects

Michel Ferrero

Publications and source records attributed to Michel Ferrero.

At least 37 records · Page 2Linked to original sources

arXiv2021

Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model

The Hubbard model represents the fundamental model for interacting quantum systems and electronic correlations. Using the two-dimensional half-filled Hubbard model at weak coupling as a testing ground, we perform a comparative study of a comprehensive set of state of the art quantum many-body methods. Upon cooling into its insulating antiferromagnetic ground-state, the model hosts a rich sequence of distinct physical regimes with crossovers between a high-temperature incoherent regime, an intermediate temperature metallic regime and a low-temperature insulating regime with a pseudogap created by antiferromagnetic fluctuations. We assess the ability of each method to properly address these physical regimes and crossovers through the computation of several observables probing both quasiparticle properties and magnetic correlations, with two numerically exact methods (diagrammatic and determinantal quantum Monte Carlo) serving as a benchmark. By combining computational results and analytical insights, we elucidate the nature and role of spin fluctuations in each of these regimes. Based on this analysis, we explain how quasiparticles can coexist with increasingly long-range antiferromagnetic correlations, and why dynamical mean-field theory is found to provide a remarkably accurate approximation of local quantities in the metallic regime. We also critically discuss whether imaginary time methods are able to capture the non-Fermi liquid singularities of this fully nested system.

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arXiv2020

Efficient One-Loop-Renormalized Vertex Expansions with Connected Determinant Diagrammatic Monte Carlo

We present a technique that enables the evaluation of perturbative expansions based on one-loop-renormalized vertices up to large expansion orders. Specifically, we show how to compute large-order corrections to the random phase approximation in either the particle-hole or particle-particle channels. The algorithm's efficiency is achieved by the summation over contributions of all symmetrized Feynman diagram topologies using determinants, and by integrating out analytically the two-body long-range interactions in order to yield an effective zero-range interaction. Notably, the exponential scaling of the algorithm as a function of perturbation order leads to a polynomial scaling of the approximation error with computational time for a convergent series. To assess the performance of our approach, we apply it to the non-perturbative regime of the square-lattice fermionic Hubbard model away from half-filling and report, as compared to the bare interaction expansion algorithm, significant improvements of the Monte Carlo variance as well as the convergence properties of the resulting perturbative series.

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arXiv2020

Renormalized perturbation theory at large expansion orders

We present a general formalism that allows for the computation of large-order renormalized expansions in the spacetime representation, effectively doubling the numerically attainable perturbation order of renormalized Feynman diagrams. We show that this formulation compares advantageously to the currently standard techniques due to its high efficiency, simplicity, and broad range of applicability. Our formalism permits to easily complement perturbation theory with non-perturbative information, which we illustrate by implementing expansions renormalized by the addition of a gap or the inclusion of Dynamical Mean-Field Theory. As a result, we present numerically-exact results for the square-lattice Fermi-Hubbard model in the low temperature non-Fermi-liquid regime and show the momentum-dependent suppression of fermionic excitations in the antinodal region.

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arXiv2020

Real-frequency Diagrammatic Monte Carlo at Finite Temperature

Diagrammatic expansions are a central tool for treating correlated electron systems. At thermal equilibrium, they are most naturally defined within the Matsubara formalism. However, extracting any dynamic response function from a Matsubara calculation ultimately requires the ill-defined analytical continuation from the imaginary- to the real-frequency domain. It was recently proposed [Phys. Rev. B 99, 035120 (2019)] that the internal Matsubara summations of any interaction-expansion diagram can be performed analytically by using symbolic algebra algorithms. The result of the summations is then an analytical function of the complex frequency rather than Matsubara frequency. Here we apply this principle and develop a diagrammatic Monte Carlo technique which yields results directly on the real-frequency axis. We present results for the self-energy $Σ(ω)$ of the doped 32x32 cyclic square-lattice Hubbard model in a non-trivial parameter regime, where signatures of the pseudogap appear close to the antinode. We discuss the behavior of the perturbation series on the real-frequency axis and in particular show that one must be very careful when using the maximum entropy method on truncated perturbation series. Our approach holds great promise for future application in cases when analytical continuation is difficult and moderate-order perturbation theory may be sufficient to converge the result.

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arXiv2019

Not all doped Mott insulators have a pseudogap: key role of van Hove singularities

The Mott insulating phase of the parent compounds is frequently taken as starting point for the underdoped high-$T_c$ cuprate superconductors. In particular, the pseudogap state is often considered as deriving from the Mott insulator. In this work, we systematically investigate different weakly-doped Mott insulators on the square and triangular lattice to clarify the relationship between the pseudogap and Mottness. We show that doping a two-dimensional Mott insulator does not necessarily lead to a pseudogap phase. Despite its inherent strong-coupling nature, we find that the existence or absence of a pseudogap depends sensitively on non-interacting band parameters and identify the crucial role played by the van Hove singularities of the system. Motivated by a SU(2) gauge theory for the pseudogap state, we propose and verify numerically a simple equation that governs the evolution of characteristic features in the electronic scattering rate.

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arXiv2019

Finite temperature density matrix embedding theory

We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order in the Hamiltonian, or the Hamiltonian up to a given order in the density matrix. We assess the performance of the finite-temperature density matrix embedding on the 1D Hubbard model both at half-filling and away from it, and the 2D Hubbard model at half-filling, comparing to exact data where available, as well as results from finite-temperature density matrix renormalization group, dynamical mean-field theory, and dynamical cluster approximations. The accuracy of finite-temperature density matrix embedding appears comparable to that of the ground-state theory, with at most a modest increase in bath size, and competitive with that of cluster dynamical mean-field theory.

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arXiv2019

Cancellation of vacuum diagrams and long-time limit in out-of-equilibrium diagrammatic Quantum Monte Carlo

We express the recently introduced real-time diagrammatic Quantum Monte Carlo, Phys. Rev. B 91, 245154 (2015), in the Larkin-Ovchinnikov basis in Keldysh space. Based on a perturbation expansion in the local interaction $U$, the special form of the interaction vertex allows to write diagrammatic rules in which vacuum Feynman diagrams directly vanish. This reproduces the main property of the previous algorithm, without the cost of the exponential sum over Keldysh indices. In an importance sampling procedure, this implies that only interaction times in the vicinity of the measurement time contribute. Such an algorithm can then directly address the long-time limit needed in the study of steady states in out-of-equilibrium systems. We then implement and discuss different variants of Monte Carlo algorithms in the Larkin-Ovchinnikov basis. A sign problem reappears, showing that the cancellation of vacuum diagrams has no direct impact on it.

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arXiv2018

Topological order in the pseudogap metal

We compute the electronic Green's function of the topologically ordered Higgs phase of a SU(2) gauge theory of fluctuating antiferromagnetism on the square lattice. The results are compared with cluster extensions of dynamical mean field theory, and quantum Monte Carlo calculations, on the pseudogap phase of the strongly interacting hole-doped Hubbard model. Good agreement is found in the momentum, frequency, hopping, and doping dependencies of the spectral function and electronic self-energy. We show that lines of (approximate) zeros of the zero-frequency electronic Green's function are signs of the underlying topological order of the gauge theory, and describe how these lines of zeros appear in our theory of the Hubbard model. We also derive a modified, non-perturbative version of the Luttinger theorem that holds in the Higgs phase.

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arXiv2018

Pseudogap and Fermi surface topology in the two-dimensional Hubbard model

One of the distinctive features of hole-doped cuprate superconductors is the onset of a `pseudogap' below a temperature $T^*$. Recent experiments suggest that there may be a connection between the existence of the pseudogap and the topology of the Fermi surface. Here, we address this issue by studying the two-dimensional Hubbard model with two distinct numerical methods. We find that the pseudogap only exists when the Fermi surface is hole-like and that, for a broad range of parameters, its opening is concomitant with a Fermi surface topology change from electron- to hole-like. We identify a common link between these observations: the pole-like feature of the electronic self-energy associated with the formation of the pseudogap is found to also control the degree of particle-hole asymmetry, and hence the Fermi surface topology transition. We interpret our results in the framework of an SU(2) gauge theory of fluctuating antiferromagnetism. We show that a mean-field treatment of this theory in a metallic state with U(1) topological order provides an explanation of this pole-like feature, and a good description of our numerical results. We discuss the relevance of our results to experiments on cuprates.

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arXiv2018

Determinant Monte Carlo algorithms for dynamical quantities in fermionic systems

We introduce and compare three different Monte Carlo determinantal algorithms that allow one to compute dynamical quantities, such as the self-energy, of fermionic systems in their thermodynamic limit. We show that the most efficient approach expresses the sum of a factorial number of one-particle-irreducible diagrams as a recursive sum of determinants with exponential complexity. By comparing results for the two-dimensional Hubbard model with those obtained from state-of-the-art diagrammatic Monte Carlo, we show that we can reach higher perturbation orders and greater accuracy for the same computational effort.

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arXiv2018

Practical consequences of Luttinger-Ward functional multivaluedness for cluster DMFT methods

The Luttinger-Ward functional (LWF) has been a starting point for conserving approximations in many-body physics for 50 years. The recent discoveries of its multivaluedness and the associated divergence of the two-particle irreducible vertex function $Γ$ have revealed an inherent limitation of this approach. Here we demonstrate how these undesirable properties of the LWF can lead to a failure of computational methods based on an approximation of the LWF. We apply the Nested Cluster Scheme (NCS) to the Hubbard model and observe the existence of an additional stationary point of the self-consistent equations, associated with an unphysical branch of the LWF. In the strongly correlated regime, starting with the first divergence of $Γ$, this unphysical stationary point becomes attractive in the standard iterative technique used to solve DMFT. This leads to an incorrect solution, even in the large cluster size limit, for which we discuss diagnostics.

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arXiv2018

Pseudogap and electronic structure of electron-doped Sr$_2$IrO$_4$

We present a theoretical investigation of the effects of correlations on the electronic structure of the Mott insulator Sr$_2$IrO$_4$ upon electron doping. A rapid collapse of the Mott gap upon doping is found, and the electronic structure displays a strong momentum-space differentiation at low doping level: The Fermi surface consists of pockets centered around $(π/2,π/2)$, while a pseudogap opens near $(π,0)$. Its physical origin is shown to be related to short-range spin correlations. The pseudogap closes upon increasing doping, but a differentiated regime characterized by a modulation of the spectral intensity along the Fermi surface persists to higher doping levels. These results, obtained within the cellular dynamical mean-field theory framework, are discussed in comparison to recent photoemission experiments and an overall good agreement is found.

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arXiv2017

Spin-Orbit Coupling and Electronic Correlations in Sr2RuO4

We investigate the interplay of spin-orbit coupling (SOC) and electronic correlations in Sr2RuO4 using dynamical mean-field theory. We find that SOC does not affect the correlation-induced renormalizations, which validates the Hund's metal picture of ruthenates even in the presence of the sizable SOC relevant to these materials. Nonetheless, SOC found to change significantly the electronic structure at k-points where a degeneracy applies in its absence. We explain why these two observations are consistent with one another and calculate effects of SOC on the correlated electronic structure. The magnitude of these effects is found to depend on the energy of the quasiparticle state under consideration, leading us to introduce the notion of an "energy-dependent quasiparticle spin-orbit coupling". This notion is generally applicable to all materials in which both the spin-orbit coupling and electronic correlations are sizable.

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arXiv2016

Controlling Feynman diagrammatic expansions: physical nature of the pseudo gap in the two-dimensional Hubbard model

We introduce a method for summing Feynman's perturbation series based on diagrammatic Monte Carlo that significantly improves its convergence properties. This allows us to investigate in a controllable manner the pseudogap regime of the Hubbard model and to study the nodal/antinodal dichotomy at low doping and intermediate coupling. Marked differences from the weak coupling scenario are manifest, such as a higher degree of incoherence at the antinodes than at the `hot spots'. Our results show that the pseudogap and reduction of quasiparticle coherence at the antinode is due to antiferromagnetic spin correlations centered around the commensurate $(π,π)$ wavevector. In contrast, the dominant source of scattering at the node is associated with incommensurate momentum transfer. Umklapp scattering is found to play a key role in the nodal/antinodal dichotomy.

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arXiv2016

Enhancing superconductivity in A3C60 fullerides

Motivated by the recent experimental report of a possible light-induced superconductivity in A3C60 at high temperature [Mitrano et al., Nature 530, 451 (2016)], we investigate theoretical mechanisms for enhanced superconductivity in A3C60 fullerenes. We find that an `interaction imbalance' corresponding to a smaller value of the Coulomb matrix element for two of the molecular orbitals in comparison to the third one, efficiently enhances superconductivity. Furthermore, we perform first-principle calculations of the changes in the electronic structure and in the screened Coulomb matrix elements of A3C60, brought in by the deformation associated with the pumped T1u intra-molecular mode. We find that an interaction imbalance is indeed induced, with a favorable sign and magnitude for superconductivity enhancement. The physical mechanism responsible for this enhancement consists in a stabilisation of the intra-molecular states containing a singlet pair, while preserving the orbital fluctuations allowing for a coherent inter-orbital delocalization of the pair. Other perturbations have also been considered and found to be detrimental to superconductivity. The light-induced deformation and ensuing interaction imbalance is shown to bring superconductivity further into the strong-coupling regime.

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arXiv2016

Large effects of subtle electronic correlations on the energetics of vacancies in alpha-Fe

We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic alpha-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in standard density-functional calculations and in excellent agreement with experiment. The reduction is caused by an enhancement of electronic correlations at the nearest neighbors of the vacancy. This effect is explained by subtle changes in the corresponding spectral function of the d-electrons. The local lattice relaxations around the vacancy are substantially increased by many-body effects.

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arXiv2016

TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-structure plotting or the calculation of transport properties are also implemented. The package comes with a fully charge self-consistent interface to the Wien2k band structure code, as well as a generic interface that allows to use TRIQS/DFTTools together with a large variety of DFT codes. It is distributed under the GNU General Public License (GPLv3).

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arXiv2015

Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed node approximation, unrestricted coupled cluster theory, and multi-reference projected Hartree-Fock. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

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