2D Hubbard Model Research Articles

Strong boundary and trap potential effects on emergent physics in ultra-cold fermionic gases

The field of quantum simulations in ultra-cold atomic gases has been remarkably successful. In principle it allows for an exact treatment of a variety of highly relevant lattice models and their emergent phases of matter. But so far there is a lack in the theoretical literature concerning the systematic study of the effects of the trap potential as well as the finite size of the systems, as numerical studies of such non periodic, correlated fermionic lattices models are numerically demanding beyond one dimension. We use the recently introduced real-space truncated unity functional renormalization group to study these boundary and trap effects with a focus on their impact on the superconducting phase of the 2D Hubbard model. We find that in the experiments not only lower temperatures need to be reached compared to current capabilities, but also system size and trap potential shape play a crucial role to simulate emergent phases of matter.

One-particle spectral functions of the one-dimensional Fermionic Hubbard model with one fermion per site at zero and finite magnetic fields

Here the line shape of the up- and down-spin one-particle spectral functions at and in the (k,energy)-plane's vicinity of their cusp singularities is studied for the Mott-Hubbard insulator described by the 1D Hubbard model with one fermion per site at zero and finite magnetic fields. At zero field they can be accessed in terms of electrons by photoemission experiments. At finite field, such functions and corresponding interplay of correlations and magnetic-field effects refer to an involved non-perturbative many-particle problem that is poorly understood. The Mott-Hubbard gap that separates the addition and removal spectral functions is calculated for all spin densities and interaction values. The qualitative differences in the one-particle properties of the Mott-Hubbard insulator and corresponding doped insulator are also investigated. The relation of our theoretical results and predictions to both condensed-matter and ultracold spin-1/2 atom systems is discussed.

Entropy in the Non-Fermi-Liquid Regime of the Doped 2D Hubbard Model.

We study thermodynamic properties of the doped Hubbard model on the square lattice in the regime of strong charge and spin fluctuations at low temperatures near the metal-to-insulator crossover and obtain results with controlled accuracy using the diagrammatic MonteCarlo method directly in the thermodynamic limit. The behavior of the entropy reveals a non-Fermi-liquid state at sufficiently high interactions near half filling: A maximum in the entropy at nonzero doping develops as the coupling strength is increased, along with an inflection point, evidencing a metal to non-Fermi-liquid crossover. The specific heat exhibits additional distinctive features of a non-Fermi-liquid state. Measurements of the entropy can, therefore, be used as a probe of the state of the system in quantum simulation experiments with ultracold atoms in optical lattices.

Superconductivity in the 2D Hubbard model: yes, no, or maybe?

Superconductivity in the 2D Hubbard model: yes, no, or maybe?

Exact solution of U → ∞ 1D Hubbard model in electric field

The U→+∞ one-dimensional Hubbard model in electric field has been exactly solved. The exact time-evolution states have been obtained, with which we have calculated the charge current exactly. We find that the charge current, despite the strong correlation interactions of electrons, can show undamped Bloch oscillations strangely, which has been further revealed to be mainly due to the temporal periodicity of the Hamiltonian in electric field.

Equation of motion truncation scheme based on partial orthogonalization

We introduce a general scheme to consistently truncate equations of motion for Green’s functions. Our scheme is guaranteed to generate physical Green’s functions with real excitation energies and positive spectral weights. There are free parameters in our scheme akin to mean field parameters that may be determined to get as good an approximation to the physics as possible. As a test case we apply our scheme to a two-pole approximation for the 2D Hubbard model. At half-filling we find an insulating solution with several interesting properties: it has low expectation value of the energy and it gives upper and lower Hubbard bands with the full non-interacting bandwidth in the large U limit. Away from half-filling, in particular in the intermediate interaction regime, our scheme allows for several different phases with different number of Fermi surfaces and topologies.Graphic abstract

Self-consistent effective Hamiltonian theory for fermionic many-body systems

Using a separable many-body variational wavefunction, we formulate a self-consistent effective Hamiltonian theory for fermionic many-body system. The theory is applied to the two-dimensional (2D) Hubbard model as an example to demonstrate its capability and computational effectiveness. Most remarkably for the Hubbard model in 2D, a highly unconventional quadruple-fermion non-Cooper pair order parameter is discovered.

Imaging the Holon string of the Hubbard model

It has been a long-sought goal of quantum simulation to find answers to outstanding questions in condensed-matter physics. A famous example is finding the ground state and the excitations of the two-dimensional (2D) Hubbard model with strong repulsion below half-filling. This system is a doped antiferromagnet and is of great interest because of its possible relation to high-[Formula: see text] superconductors. Theoretically, the fermion excitations of this model are believed to split up into holons and spinons, and a moving holon is believed to leave behind it a string of "wrong" spins that mismatch with the antiferromagnetic background. Here, we show that the properties of the ground-state wavefunction and the holon excitation of the 2D Hubbard model can be revealed in unprecedented detail by using the imaging and the interference technique in atomic physics. They allow one to reveal the Marshall sign of the doped antiferromagnet. The region of wrong Marshall sign indicates the location of the holon string.

Thermodynamics and magnetism in the two-dimensional to three-dimensional crossover of the Hubbard model

The realization of antiferromagnetic (AF) correlations in ultracold fermionic atoms on an optical lattice is a significant achievement. Experiments have been carried out in one, two, and three dimensions, and have also studied anisotropic configurations with stronger tunneling in some lattice directions. Such anisotropy is relevant to the physics of cuprate superconductors and other strongly correlated materials. Moreover, this anisotropy might be harnessed to enhance AF order. Here we numerically investigate, using Determinant Quantum Monte Carlo, a simple realization of anisotropy in the 3D Hubbard model in which the tunneling between planes, $t_\perp$, is unequal to the intraplane tunneling $t$. This model interpolates between the three-dimensional isotropic ($t_\perp = t$) and two-dimensional ($t_\perp =0$) systems. We show that at fixed interaction strength to tunneling ratio ($U/t$), anisotropy can enhance the magnetic structure factor relative to both 2D and 3D results. However, this enhancement occurs at interaction strengths below those for which the N\'eel temperature $T_{\rm N\acute{e}el}$ is largest, in such a way that the structure factor cannot be made to exceed its value in isotropic 3D systems at the optimal $U/t$. We characterize the 2D-3D crossover in terms of the magnetic structure factor, real space spin correlations, number of doubly-occupied sites, and thermodynamic observables. An interesting implication of our results stems from the entropy's dependence on anisotropy. As the system evolves from 3D to 2D, the entropy at a fixed temperature increases. Correspondingly, at fixed entropy, the temperature will decrease going from 3D to 2D. This suggests a cooling protocol in which the dimensionality is adiabatically changed from 3D to 2D.

Dual fermion method as a prototype of generic reference-system approach for correlated fermions

We present a purely diagrammatic derivation of the dual fermion scheme (Rubtsov et al., 2008). The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the same interaction term as the original system. Thereby no restrictions are imposed by the locality of the reference problem or by the nature of the original problem as a lattice one. We present new arguments in favour of keeping the dual denominator in the expression for the lattice self-energy independently of the truncation of the dual interaction. As an example we present the computational results for the half-filled 2D Hubbard model with the choice of a 2 × 2 plaquette with periodic boundary conditions as a reference system. We observe that obtained results are in a good agreement with numerically exact lattice quantum Monte Carlo data.

An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices

We report a random-sampling method for computing the expectation value of physical quantities based on the Gutzwiler variational wave function. As the first application, we calculated the double occupancy, which is a critical quantity for understanding the correlation effects in many-body systems, for single-band 1D and 2D lattices. We demonstrated that the random-sampling scheme is more efficient than an existing Metropolis Monte-Carlo algorithm. For the 1D Hubbard model with only nearest-neighbour hopping, our results are almost identical to the exact analytic solution. We have also studied systems to which analytic solutions are not available, including the 1D lattices with next-nearest-neighbour hopping and 2D lattices. In addition, constraints on real-space configurations can be easily implemented in the current scheme to further improve the Gutzwiller wave function. As an example, we calculated the double occupancy for 1D Hubbard model by applying the constraint that all double-occupied sites are paired with an empty site. With enhanced correlation between double-occupied and empty sites, the constraint results in much improved ground-state energy for 1D Hubbard model with strong on-site repulsion.

Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the impurity solver. However, the practical performance of DMET is often hindered by the numerical stability and the computational time of the correlation potential fitting procedure, which is defined on a single-particle level. Of particular difficulty are cases in which the effective single-particle system is gapless or nearly gapless. To alleviate these issues, we develop a semidefinite programming (SDP) based approach that can significantly enhance the robustness of the correlation potential fitting procedure compared to the traditional least squares fitting approach. We also develop a local correlation potential fitting approach, which allows one to identify the correlation potential from each fragment independently in each self-consistent field iteration, avoiding any optimization at the global level. We prove that the self-consistent solutions of DMET using this local correlation potential fitting procedure are equivalent to those of the original DMET with global fitting. We find that our combined approach, called L-DMET, in which we solve local fitting problems via semidefinite programming, can significantly improve both the robustness and the efficiency of DMET calculations. We demonstrate the performance of L-DMET on the 2D Hubbard model and the hydrogen chain. We also demonstrate with theoretical and numerical evidence that the use of a large fragment size can be a fundamental source of numerical instability in the DMET procedure.

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems.

We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange-correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials.

Scaling theory for Mott–Hubbard transitions-II: quantum criticality of the doped Mott insulator

We present a T = 0 K renormalization group (RG) phase diagram for the hole-doped 2D Hubbard model on the square lattice. The RG method employed is nonperturbative in treating quantum fluctuations of the single-particle occupation number via the unitarily decoupling of one electronic state at every RG step. As a result, the RG phase diagram possesses the quantum fluctuation energy scale (ω) as one of its axes. Using effective Hamiltonians and wavefunctions for the low-energy many-body eigenstates for the doped Mott liquid obtained from the stable fixed point of the RG flows, we demonstrate the collapse of the pseudogap for charge excitations (Mottness) at a quantum critical point (QCP) possessing a nodal non-Fermi liquid with superconducting fluctuations, and spin-pseudogapping near the antinodes. The QCP is characterised using both thermodynamic and quantum information-theoretic measures. d-wave superconducting order is shown to arise from this quantum critical state of matter. The pseudogap phase possesses a variety of fluctuations that lead to several symmetry-broken phases at low-energies. Benchmarking of the ground state energy per particle and the double-occupancy fraction obtained from a finite-size scaling analysis against existing numerical results yields excellent agreement. We present detailed insight into the T = 0 origin of several experimentally observed findings in the cuprates, including Homes law and Planckian dissipation. We also establish that the heirarchy of temperature scales for the pseudogap (TPG), onset temperature for pairing (Tons), formation of the Mott liquid (TML) and superconductivity (TC) obtained from our analysis is quantitatively consistent with that observed experimentally for some members of the cuprates. Our results offer insight on the ubiquitous origin of superconductivity in doped Mott insulating states, and pave the way towards a systematic search for higher superconducting transition temperatures in such systems.

Phase Diagram and Mechanism of Superconductivity in Strongly Correlated Electrons

We investigate the phase diagram of two-dimensional (2D) Hubbard model by employing the optimization variational Monte Carlo method. The 2D Hubbard model is the most simple electronic model for cuprate high-temperature superconductors. The phase diagram consists of three regions; they are antiferromagnetic insulator region, superconducting region, and the coexistent region of superconductivity and antiferromagnetism. The phase diagram obtained by numerical calculations well agrees with the experimental phase diagram for high-temperature cuprates.

Spin and Charge Correlations across the Metal-to-Insulator Crossover in the Half-Filled 2D Hubbard Model.

The 2D Hubbard model with nearest-neighbor hopping on the square lattice and an average of one electron per site is known to undergo an extended crossover from metallic to insulating behavior driven by proliferating antiferromagnetic correlations. We study signatures of this crossover in spin and charge correlation functions and present results obtained with controlled accuracy using the diagrammatic MonteCarlo approach in the range of parameters amenable to experimental verification with ultracold atoms in optical lattices. The qualitative changes in charge and spin correlations associated with the crossover are observed at well-separated temperature scales, which encase the intermediary regime of non-Fermi-liquid character, where local magnetic moments are formed and nonlocal fluctuations in both channels are essential.

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.

Covariant Bethe-Salpeter approximation in models of strongly correlated electron systems.

Strongly correlated electron systems are generally described by tight-binding lattice Hamiltonians with strong local (onsite) interactions, the most popular being the Hubbard model. Although the half-filled Hubbard model can be simulated by Monte Carlo (MC), physically more interesting cases beyond half-filling are plagued by the sign problem. One therefore should resort to other methods. It was demonstrated recently that a systematic truncation of the set of Dyson-Schwinger equations for correlators of the Hubbard, supplemented by a "covariant" calculation of correlators leads to a convergent series of approximants. The covariance preserves all the Ward identities among correlators describing various condensed matter probes. While first-order (classical), second-order (Hartree-Fock or Gaussian), and third-order (Cubic) covariant approximation were worked out, the fourth-order (quartic) seems too complicated to be effectively calculable in fermionic systems. It turns out that the complexity of the quartic calculation in local interaction models,is manageable computationally. The quartic (Bethe-Salpeter-type) approximation is especially important in 1D and 2D models in which the symmetry-broken state does not exists (the Mermin-Wagner theorem), although strong fluctuations dominate the physics at strong coupling. Unlike the lower-order approximations, it respects the Mermin-Wagner theorem. The scheme is tested and exemplified on the single-band 1D and 2D Hubbard model.

An efficient method for strongly correlated electrons in two-dimensions.

This work deals with the problem of strongly correlated electrons in two-dimensions. We give a reduced density matrix (RDM) based tool through which the ground-state energy is given as a functional of the natural orbitals and their occupation numbers. Specifically, the Piris Natural Orbital Functional 7 (PNOF7) is used for studying the 2D Hubbard model and hydrogen square lattices. The singlet ground-state is studied, as well as the doublet mixed quantum state obtained by extracting an electron from the system. Our method satisfies two-index necessary N-representability conditions of the two-particle RDM (2RDM) and guarantees the conservation of the total spin. We show the ability of PNOF7 to describe strong correlation effects in two-dimensional (2D) systems by comparing our results with the exact diagonalization, density matrix renormalization group (DMRG), and auxiliary-field quantum Monte Carlo calculations. PNOF7 overcomes variational 2RDM methods with two- and three-index positivity N-representability conditions, reducing computational cost to mean-field scaling. Consistent results are obtained for small and large systems up to 144 electrons, weak and strong correlation regimes, and many filling situations. Unlike other methods, there is no dependence on dimensionality in the results obtained with PNOF7 and no particular difficulties have been observed to converge PNOF7 away from half-filling. Smooth double occupancy of sites is obtained, regardless of the filling. Symmetric dissociation of 2D hydrogen lattices shows that long-range nondynamic correlation dramatically affects electron detachment energies. PNOF7 compares well with DMRG along the dissociation curve.

Dual parquet scheme for the two-dimensional Hubbard model: Modeling low-energy physics of high- Tc cuprates with high momentum resolution

We present a method to treat the two-dimensional (2D) Hubbard model for parameter regimes which are relevant for the physics of the high-${T}_{c}$ superconducting cuprates. Unlike previous attempts to attack this problem, our approach takes into account all fluctuations in different channels on equal footing and is able to treat reasonable large lattice sizes up to $32\ifmmode\times\else\texttimes\fi{}32$. This is achieved by the following three-step procedure: (i) We transform the original problem to a representation (dual fermions) in which all purely local correlation effects from the dynamical mean field theory are already considered in the bare propagator and bare interaction of the new problem. (ii) The strong $1/{(i\ensuremath{\nu})}^{2}$ decay of the bare propagator allows us to integrate out all higher Matsubara frequencies aside from the lowest using low-order diagrams. The new effective action depends only on the two lowest Matsubara frequencies which allows us to (iii) apply the two-particle self-consistent parquet formalism, which takes into account the competition between different low-energy bosonic modes in an unbiased way, on much finer momentum grids than usual. In this way, we were able to map out the phase diagram of the 2D Hubbard model as a function of temperature and doping. Consistently with the experimental evidence for hole-doped cuprates and previous dynamical cluster approximation calculations, we find an antiferromagnetic region at low doping and a superconducting dome at higher doping. Our results also support the role of the van Hove singularity as an important ingredient for the high value of ${T}_{c}$ at optimal doping. At small doping, the destruction of antiferromagnetism is accompanied by an increase of charge fluctuations supporting the scenario of a phase-separated state driven by quantum critical fluctuations.