Two-dimensional Hubbard Model Research Articles

Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations.

Addressing both dynamic and static correlations accurately is a primary goal in electronic structure theory. Nonorthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by combining diverse reference states. Nevertheless, achieving quantitative accuracy requires the inclusion of the missing dynamic correlation. This work introduces a framework for compressing orthogonal single and double excitations into a NOCI of a much smaller dimension. This compression is repeated with each Slater determinant in a reference NOCI, resulting in another NOCI that includes all of its single and double excitations (NOCISD), effectively recovering the missing dynamic correlations from the reference. This compressed NOCISD is further refined through a selection process using metric and energy tests (SNOCISD). We validate the effectiveness of SNOCISD through its application to the dissociation of the nitrogen molecule and the hole-doped two-dimensional Hubbard model at various interaction strengths.

Coexistence of superconductivity with partially filled stripes in the Hubbard model

The Hubbard model is an iconic model in quantum many-body physics and has been intensely studied, especially since the discovery of high-temperature cuprate superconductors. Combining the complementary capabilities of two computational methods, we found superconductivity in both the electron- and hole-doped regimes of the two-dimensional Hubbard model with next-nearest-neighbor hopping. In the electron-doped regime, superconductivity was weaker and was accompanied by antiferromagnetic Néel correlations at low doping. The strong superconductivity on the hole-doped side coexisted with stripe order, which persisted into the overdoped region with weaker hole-density modulation. These stripe orders varied in fillings between 0.6 and 0.8. Our results suggest the applicability of the Hubbard model with next-nearest hopping for describing cuprate high–transition temperature ( T c ) superconductivity.

Dc conductivity of two-dimensional ionic Hubbard model extracted by analytic continuation

The ionic Hubbard model in a two-dimensional square lattice is revisited using determinant quantum Monte Carlo (DQMC) and numerical analytic continuation. From the dc conductivity extracted by stochastic maximum entropy of the DQMC data, we find that the band insulator induced by a staggered potential [Formula: see text] goes through a metallic phase before entering a Mott insulator as the on-site Hubbard interaction U is increased. Moreover, we map out the phase diagram in the [Formula: see text] plane, and reveal a smaller metallic region than that found in the previous studies. Our results provide a more exact location of the phase boundaries, and are an important complement to those obtained by an approximate approach.

Quasi-particle functional renormalisation group calculations in the two-dimensional t-t'-Hubbard model

We extend and apply a recently introduced quasi-particle functional renormalisation group scheme to the two-dimensional Hubbard model with next-nearest-neighbour hopping and away from half filling. We confirm the generation of superconducting correlations in some regions of the phase diagram, but also find that the inclusion of self-energy feedback by means of a decreasing quasi-particle weight can suppress superconducting tendencies more than anti-ferromagnetic correlations by which they are generated. As a supplement, we provide sample results for the self-energy in second-order perturbation theory and address some conceptual matters.

Two-dimensional extended Hubbard model: doping, next-nearest neighbor hopping and phase diagrams

Using the strong coupling diagram technique, we investigate the extended Hubbard model on a two-dimensional square lattice. This approach allows for charge and spin fluctuations and a short-range antiferromagnetic order at nonzero temperatures. The model features the first-order phase transition to states with alternating site occupations (SAO) at the intersite repulsion v = v c . In this work, we show that doping decreases v c . For a nonzero next-nearest neighbor hopping , less mobile carriers produce a stronger fall in v c . For half-filling and , we consider phase diagrams for a fixed temperature T, on-site U, and intersite repulsions. The diagrams contain regions of SAO, Mott insulator, and several metallic states distinguished by their densities of states. Two of them are characterized by a dip and a peak at the Fermi level. The dip originates from the Slater mechanism for itinerant electrons, while the peak to bound states of electrons with localized magnetic moments. The existence of these two metallic regions in the phase diagram is a manifestation of the Pomeranchuk effect. The boundary between these regions reveals itself as a kink in the curve v c (T) and as a maximum in the T dependence of the double occupancy D. Our calculated D for different values of v, U, and T are in semiquantitative agreement with Monte Carlo results.

Thermoelectric effect on diffusion in the two-dimensional Hubbard model

Thermoelectric effect on diffusion in the two-dimensional Hubbard model

Slow semiclassical dynamics of a two-dimensional Hubbard model in disorder-free potentials

Slow semiclassical dynamics of a two-dimensional Hubbard model in disorder-free potentials

Gaussian variational method to Fermi-Hubbard model in one and two dimensions

The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems, and is crucial for the understanding of notable quantum phenomena including superconductivity and magnetism. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high computational cost and is restricted to small samples, especially in two or higher dimensions. Here, we introduce a variational method in the frame of fermionic Gaussian states, and obtain the ground states of one- and two-dimensional attractive Hubbard models via imaginary-time evolution. We calculate the total energy and benchmark the results in a wide range of interaction strength and filling factor with those obtained via exact two-body results, the density matrix renormalization group based on matrix product states (MPS), and projector Quantum Monte Carlo (QMC) method. For both 1D and 2D cases, the Gaussian variational method presents accurate results for total energy with a maximum systematic error in the intermediate interaction region. The accuracy of these results has negligible dependence on the system size. We further calculate the double occupancy and find excellent agreement with MPS and QMC, as well as the experimental results of cold quantum gases in optical lattices. The results suggest that the Gaussian pairing state is a good approximation to the ground states of attractive Hubbard model, in particular in the strong and weak coupling limits. Moreover, we generalize the method to the attractive Hubbard model with a finite spin-polarization, which can be mapped to the repulsive interaction case via particle-hole transformation, and obtain accurate results of ground state energy and double occupancy. Our work demonstrates the ability of the Gaussian variational method to extract ground state properties of strongly correlated many-body systems with negligible computational cost, especially of large size and in higher dimensions.

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

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

Comprehensive mean-field analysis of magnetic and charge orders in the two-dimensional Hubbard model

Comprehensive mean-field analysis of magnetic and charge orders in the two-dimensional Hubbard model

Evolution of magnetic correlation in an inhomogeneous square lattice

We explore the magnetic properties of a two-dimensional Hubbard model on an inhomogeneous square lattice, which provides a platform for tuning the bandwidth of the flat band. In its limit, this inhomogeneous square lattice turns into a Lieb lattice, and it exhibits abundant properties due to the flat band structure at the Fermi level. By using the determinant quantum Monte Carlo simulation, we calculate the spin susceptibility, double occupancy, magnetization, spin structure factor, and effective pairing interaction of the system. It is found that the antiferromagnetic correlation is suppressed by the inhomogeneous strength and that the ferromagnetic correlation is enhanced. Both the antiferromagnetic correlation and ferromagnetic correlation are enhanced as the interaction increases. It is also found that the effective $d$-wave pairing interaction is suppressed by the increasing inhomogeneity. In addition, we also study the thermodynamic properties of the inhomogeneous square lattice, and the calculation of specific heat provides good support for our point. Our intensive numerical results provide a rich magnetic phase diagram over both the inhomogeneity and interaction.

Self-consistent optimization of the trial wave function within the constrained path auxiliary field quantum Monte Carlo method using mixed estimators

We propose a scheme to implement the self-consistent optimization of the trial wave function within the constrained path auxiliary field quantum Monte Carlo (CP-AFQMC) method in the framework of natural orbitals. In this scheme, a new trial wave function in the form of a Slater determinant is constructed from the CP-AFQMC results by diagonalizing the mixed estimator of the one-body reduced density matrix. We compare two ways (from real and mixed estimators in CP-AFQMC) to calculate the one-body reduced density matrix in the self-consistent process and study the ground state of a doped two-dimensional Hubbard model to test the accuracy of the two schemes. By comparing the local density, occupancy, and ground state energy we find the scheme in which a one-body reduced density matrix is calculated from the mixed estimator is computationally more efficient and provides more accurate results with less fluctuation. The local densities from the mixed estimator scheme agree well with the numerically exact values. This scheme provides a useful tool for studying strongly correlated electron systems.

Erratum: One- and two-particle properties of the weakly interacting two-dimensional Hubbard model in proximity to the van Hove singularity [Phys. Rev. B 106 , 035145 (2022)

Received 2 June 2023DOI:https://doi.org/10.1103/PhysRevB.107.239901©2023 American Physical SocietyPhysics Subject Headings (PhySH)TechniquesDiagrammatic methodsFeynman diagramsHubbard modelMonte Carlo methodsPerturbation theoryCondensed Matter, Materials & Applied Physics

Commensurate and spiral magnetic order in the doped two-dimensional Hubbard model: Dynamical mean-field theory analysis

We develop a dynamical mean-field theory approach for the spiral magnetic order, changing to a local coordinate frame with preferable spin alignment along the $z$-axis, which can be considered with the impurity solvers treating the spin diagonal local Green's function. We furthermore solve the Bethe-Salpeter equations for nonuniform dynamic magnetic susceptibilities in the local coordinate frame. We apply this approach to describe the evolution of magnetic order with doping in the $t-t'$ Hubbard model with $t'=0.15$, which is appropriate for the description of the doped La$_2$CuO$_4$ high-temperature superconductor. We find that with doping the antiferromagnetic order changes to the $(Q,\pi)$ incommensurate one, and then to the paramagnetic phase. The spectral weight at the Fermi level is suppressed near half filling and continuously increases with doping. The dispersion of holes in the antiferromagnetic phase shows qualitative agreement with the results of the $t$-$J$ model consideration. In the incommensurate phase we find two branches of hole dispersions, one of which crosses the Fermi level. The resulting Fermi surface forms hole pockets. We also consider the dispersion of the magnetic excitations, obtained from the non-local dynamic magnetic susceptibilities. The transverse spin excitations are gapless, fulfilling the Goldstone theorem; in contrast to the mean-field approach the obtained magnetic state is found to be stable. The longitudinal excitations are characterized by a small gap, showing the rigidity of the spin excitations. For realistic hopping and interaction parameters we reproduce the experimentally measured spin-wave dispersion of La$_2$CuO$_4$.

Spin-singlet topological superconductivity in the attractive Rashba-Hubbard model

Fully gapped, spin-singlet superconductors with antisymmetric spin-orbit coupling in a Zeeman magnetic field provide a promising route to realize superconducting states with non-Abelian topological order and therefore fault-tolerant quantum computation. Here we use a quantum Monte Carlo dynamical cluster approximation to study the superconducting properties of a doped two-dimensional attractive Hubbard model with Rashba spin-orbit coupling in a Zeeman magnetic field. We generally find that the Rashba coupling has a beneficial effect towards $s$-wave superconductivity. In the presence of a finite Zeeman field, when superconductivity is suppressed by Pauli pair breaking, the Rashba coupling counteracts the spin imbalance created by the Zeeman field by mixing the spins, and thus restores superconductivity at finite temperatures. We show that this favorable effect of the spin-orbit coupling is traced to a spin-flip driven enhancement of the amplitude for the propagation of a pair of electrons in time-reversed states. Moreover, by inspecting the Fermi surface of the interacting model, we show that for sufficiently large Rashba coupling and Zeeman field, the superconducting state is expected to be topologically nontrivial.

Tangent Space Approach for Thermal Tensor Network Simulations of the 2D Hubbard Model.

Accurate simulations of the two-dimensional (2D) Hubbard model constitute one of the most challenging problems in condensed matter and quantum physics. Here we develop a tangent space tensor renormalization group (tanTRG) approach for the calculations of the 2D Hubbard model at finite temperature. An optimal evolution of the density operator is achieved in tanTRG with a mild O(D^{3}) complexity, where the bond dimension D controls the accuracy. With the tanTRG approach we boost the low-temperature calculations of large-scale 2D Hubbard systems on up to a width-8 cylinder and 10×10 square lattice. For the half-filled Hubbard model, the obtained results are in excellent agreement with those of determinant quantum MonteCarlo (DQMC). Moreover, tanTRG can be used to explore the low-temperature, finite-doping regime inaccessible for DQMC. The calculated charge compressibility and Matsubara Green's function are found to reflect the strange metal and pseudogap behaviors, respectively. The superconductive pairing susceptibility is computed down to a low temperature of approximately 1/24 of the hopping energy, where we find d-wave pairing responses are most significant near the optimal doping. Equipped with the tangent-space technique, tanTRG constitutes a well-controlled, highly efficient and accurate tensor network method for strongly correlated 2D lattice models at finite temperature.

Pairing susceptibility of the two-dimensional Hubbard model in the thermodynamic limit

We compute the diagrammatic expansion of the particle-particle susceptibility via algorithmic Matsubara integration and compute the correlated pairing susceptibility in the thermodynamic limit of the 2D Hubbard Model. We study the static susceptibility and its dependence on the pair momentum $\mathbf{q}$ for a range of temperature, interaction strength, and chemical potential. We show that $d_{x^2-y^2}$-wave pairing is expected in the model in the $U/t\to 0^+ $ limit from direct perturbation theory. From this, we identify key second and third-order diagrams that support pairing processes and note that the diagrams responsible are not a part of charge or spin susceptibility expansions. We find two key components for pairing at momenta $(0,0)$ and $(\pi,\pi)$ that can be well fit as separate bosonic modes. We extract amplitudes and correlation length scales where we find a predominantly local $(\pi,\pi)$ pairing and non-local $\mathbf{q}=(0,0)$ pairs and present the relative weights of these modes for variation in temperature, doping, and interaction strength.

Higher-order magnetic skyrmions in nonuniform magnetic fields

For a two-dimensional Hubbard model with spin-orbit Rashba coupling in external magnetic field the structure of effective spin interactions is studied in the regime of strong electron correlations and at half-filling. It is shown that in the third order of perturbation theory, the scalar and vector chiral spin-spin interactions of the same order arise. The emergence of the latter is due to orbital effects of magnetic field. It is shown that for nonuniform fields, scalar chiral interaction can lead to stabilization of axially symmetric skyrmion states with arbitrary topological charges. Taking into account the hierarchy of effective spin interactions, an analytical theory on the optimal sizes of such states, the higher-order magnetic skyrmions, is developed for axially symmetric magnetic fields of the form $h(r)\ensuremath{\sim}{r}^{\ensuremath{\beta}}$ with $\ensuremath{\beta}\ensuremath{\in}\mathbb{R}$.

Two-dimensional extended Hubbard model at half-filling

We consider the extended Hubbard model on a two-dimensional square lattice at half-filling. The model is investigated using the strong coupling diagram technique. We sum infinite series of ladder diagrams allowing for full-scale charge and spin fluctuations and the actual short-range antiferromagnetic order for nonzero temperatures. In agreement with earlier results, we find the first-order phase transition in the charge subsystem occurring at v = v c ≳ U/4 with v and U the intersite and on-site Coulomb repulsion constants. The transition reveals itself in an abrupt sign change of a sharp maximum in the zero-frequency charge susceptibility at the corner of the Brillouin. States arising at the transition have alternating deviations of electron occupations from the mean value on neighboring sites. Due to fluctuations, these alternating occupation deviations have short-range order. For the considered parameters, such behavior is found for U ≲ 5t with t the hopping constant. For the insulating case U ≳ 6t, in which the transition is not observed, we find a continuous growth of the Mott gap with v. The evolution of the electron density of states with increasing v is also considered.

Determination of the Fermi surface by charge density correlations

The Fermi surface topology plays a crucial role in the study of high-temperature superconductivity cuprates. The conventional method for determining the Fermi surface is the maximum spectral intensity method, which involves numerical analytical continuation of Matsubara data for the one-body Green's function. However, the numerical analytical continuation is sensitive to the noise or the precision of the Matsubara data, and hence is not always reliable. With this in mind, we propose a simple and specific notion as a reference for the Fermi surface. It is the derivative of the momentum distribution function ${n}_{\mathbit{k}}$ with respect to the chemical potential $\ensuremath{\mu}$. Our analysis of the noninteracting system shows that the momentum, at which $d{n}_{\mathbit{k}}/d\ensuremath{\mu}$ takes the maximum value, constitutes a surface, which coincides with the Fermi surface. The relationship between $d{n}_{\mathbit{k}}/d\ensuremath{\mu}$ and the Fermi surface in general cases is also analyzed. In order to numerically demonstrate this relationship, we calculate and compare on the two-dimensional Hubbard model within the HGW method. The results show that, at least in the weak and intermediate coupling regimes, using the notion of $d{n}_{\mathbit{k}}/d\ensuremath{\mu}$ to determine the Fermi surface is reliable. We further studied the cases with model parameters standing for realistic materials, and found the surface determined by $d{n}_{\mathbit{k}}/d\ensuremath{\mu}$ exhibits topological transition with the charge filling, similar to the Fermi surface in the cuprates. We believe that using the derivative of the momentum distribution function with respect to the chemical potential to determine the Fermi surface is a reasonable, efficient, and potentially valuable approach.