2D Hubbard Model Research Articles

Fermi surface evolution of the 2D Hubbard model within a novel four-pole approximation

We present a novel solution of the 2D Hubbard model in the framework of the Composite Operator Method within a four-pole approximation. We adopt a basis of four fields: the two Hubbard operators plus two fields describing the Hubbard transitions dressed by nearest-neighbor spin fluctuations. We include these nonlocal operators because spin fluctuations play a dominant role in strongly correlated electronic systems with respect to other types of nonlocal charge, pair and double-occupancy fluctuations. The approximate solution performs very well once compared with advanced (semi-) numerical methods from the weak-to the strong-coupling regime, being by far less computational-resource demanding. We adopt this solution to study the single-particle properties of the model in the strong coupling regime, where the effects of strong short-range magnetic correlations are more relevant and could be responsible for anomalous features. In particular, we will focus on the characterization of the Fermi surface and of its evolution with doping.

The composite operator method route to the 2D Hubbard model and the cuprates

In this review paper, we illustrate a possible route to obtain a reliable solution of the 2D Hubbard model and an explanation for some of the unconventional behaviours of underdoped high-$T_\text{c}$ cuprate superconductors within the framework of the composite operator method. The latter is described exhaustively in its fundamental philosophy, various ingredients and robust machinery to clarify the reasons behind its successful applications to many diverse strongly correlated systems, controversial phenomenologies and puzzling materials.

Absence of ballistic charge transport in the half-filled 1D Hubbard model

Whether in the thermodynamic limit of lattice length L→∞, hole concentration mηz=−2Sηz/L=1−ne→0, nonzero temperature T>0, and U/t>0 the charge stiffness of the 1D Hubbard model with first neighbor transfer integral t and on-site repulsion U is finite or vanishes and thus whether there is or there is no ballistic charge transport, respectively, remains an unsolved and controversial issue, as different approaches yield contradictory results. (Here Sηz=−(L−Ne)/2 is the η-spin projection and ne=Ne/L the electronic density.) In this paper we provide an upper bound on the charge stiffness and show that (similarly as at zero temperature), for T>0 and U/t>0 it vanishes for mηz→0 within the canonical ensemble in the thermodynamic limit L→∞. Moreover, we show that at high temperature T→∞ the charge stiffness vanishes as well within the grand-canonical ensemble for L→∞ and chemical potential μ→μu where (μ−μu)≥0 and 2μu is the Mott–Hubbard gap. The lack of charge ballistic transport indicates that charge transport at finite temperatures is dominated by a diffusive contribution. Our scheme uses a suitable exact representation of the electrons in terms of rotated electrons for which the numbers of singly occupied and doubly occupied lattice sites are good quantum numbers for U/t>0. In contrast to often less controllable numerical studies, the use of such a representation reveals the carriers that couple to the charge probes and provides useful physical information on the microscopic processes behind the exotic charge transport properties of the 1D electronic correlated system under study.

Universal thermodynamics of the one-dimensional attractive Hubbard model

The one-dimensional (1D) Hubbard model, describing electrons on a lattice with an on-site repulsive interaction, provides a paradigm for the physics of quantum many-body phenomena. Here by solving the thermodynamic Bethe ansatz equations we study the universal thermodynamics, quantum criticality and magnetism of the 1D attractive Hubbard model. We show that the compressibility and the susceptibility of the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO)-like state obey simple additivity rules at low temperatures, indicating an existence of two free quantum fluids. The magnetic properties, such as magnetization and susceptibility, reveal three physical regions: quantum fluids at low temperatures, a non-Fermi liquid at high temperatures and the quantum fluid to non-Fermi liquid crossover in between. The lattice interaction is seen to significantly influence the nature of the FFLO-like state in 1D. Furthermore, we show that the dimensionless Wilson ratio provides an ideal parameter to map out the various phase boundaries and to characterize the two free fluids of the FLLO-like state. The quantum scaling functions for the thermal and magnetic properties yield the same dynamic critical exponent $z=2$ and correlation critical exponent $\nu=1/2$ in the quantum critical region whenever a phase transition occurs. Our results provide a rigorous understanding of quantum criticality and free fluids of many-body systems on a 1D lattice.

Asymptotic correlation functions and FFLO signature for the one-dimensional attractive Hubbard model

We study the long-distance asymptotic behavior of various correlation functions for the one-dimensional (1D) attractive Hubbard model in a partially polarized phase through the Bethe ansatz and conformal field theory approaches. We particularly find the oscillating behavior of these correlation functions with spatial power-law decay, of which the pair (spin) correlation function oscillates with a frequency ΔkF (2ΔkF). Here ΔkF=π(n↑−n↓) is the mismatch in the Fermi surfaces of spin-up and spin-down particles. Consequently, the pair correlation function in momentum space has peaks at the mismatch k=ΔkF, which has been observed in recent numerical work on this model. These singular peaks in momentum space together with the spatial oscillation suggest an analog of the Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) state in the 1D Hubbard model. The parameter β representing the lattice effect becomes prominent in critical exponents which determine the power-law decay of all correlation functions. We point out that the backscattering of unpaired fermions and bound pairs within their own Fermi points gives a microscopic origin of the FFLO pairing in 1D.

Finite-temperature dynamics of the Mott insulating Hubbard chain

We study the dynamical response of the half-filled one-dimensional(1d) Hubbard model for a range of interaction strengths $U$ and temperatures $T$ by a combination of numerical and analytical techniques. Using time-dependent density matrix renormalization group (tDMRG) computations we find that the single-particle spectral function undergoes a crossover to a spin-incoherent Luttinger liquid regime at temperatures $T \sim J=4t^2/U$ for sufficiently large $U > 4t$. At smaller values of $U$ and elevated temperatures the spectral function is found to exhibit two thermally broadened bands of excitations, reminiscent of what is found in the Hubbard-I approximation. The dynamical density-density response function is shown to exhibit a finite temperature resonance at low frequencies inside the Mott gap, with a physical origin similar to the Villain mode in gapped quantum spin chains. We complement our numerical computations by developing an analytic strong-coupling approach to the low-temperature dynamics in the spin-incoherent regime.

P -wave superconductivity in weakly repulsive 2D Hubbard model with Zeeman splitting and weak Rashba spin-orbit coupling

We study the superconducting order in a two-dimensional square lattice Hubbard model with weak repulsive interactions, subject to a Zeeman field and weak Rashba spin-orbit interactions. Diagonalizing the non-interacting Hamiltonian leads to two separate bands, and by deriving an effective low-energy interaction we find the mean field gap equations for the superconducting order parameter on the bands. Solving the gap equations just below the critical temperature, we find that superconductivity is caused by Kohn-Luttinger type interaction, while the pairing symmetry of the bands are indirectly affected by the spin-orbit coupling. The dominating attractive momentum channel of the Kohn-Luttinger term depends on the filling fraction $n$ of the system, and it is therefore possible to change the momentum dependence of the order parameter by tuning $n$. Moreover, $n$ also determines which band has the highest critical temperature. Rotating the magnetic field changes the momentum dependence from states that for small momenta reduce to a chiral $p_x \pm i p_y$ type state for out-of-plane fields, to a nodal p-wave type state for purely in-plane fields.

Crossover-Induced Spin Fluctuation and Electron Pairing in Strongly Correlated Electrons

We investigate the two-dimensional (2D) Hubbard model and d-p model as a model for cuprate high-temperature superconductors, by employing an optimized variational Monte Carlo method. We improved the many-body wave function starting from the simple Gutzwiller function. On the basis of optimized variational wave functions, we show that there is a superconducting phase in the ground state of the 2D Hubbard model. The on-site repulsive Coulomb interaction U can bring about high-temperature superconductivity because its characteristic energy is of the order of eV. The attractive interaction between electrons is induced by the crossover from weakly to strongly correlated regions. High-temperature superconductivity is possible in the strongly correlated region, where U is greater than the bandwidth.

Single-particle properties of the Hubbard model in a novel three-pole approximation

We study the 2D Hubbard model using the Composite Operator Method within a novel three-pole approximation. Motivated by the long-standing experimental puzzle of the single-particle properties of the underdoped cuprates, we include in the operatorial basis, together with the usual Hubbard operators, a field describing the electronic transitions dressed by the nearest-neighbor spin fluctuations, which play a crucial role in the unconventional behavior of the Fermi surface and of the electronic dispersion. Then, we adopt this approximation to study the single-particle properties in the strong coupling regime and find an unexpected behavior of the van Hove singularity that can be seen as a precursor of a pseudogap regime.

Validation of the Ability of Full Configuration Interaction Quantum Monte Carlo for Studying the 2D Hubbard Model**Supported by the Natural Science Foundation for Colleges and Universities of Jiangsu Province under Grant No 16KJB140008, the National Natural Science Foundation of China under Grant Nos 11447204 and 11647164, the Natural Science Foundation of Jiangsu Province under Grant No BK20151079, and the Scientific

To validate the ability of full configuration interaction quantum Monte Carlo (FCIQMC) for studying the 2D Hubbard model near half-filling regime, the ground state energies of a 4 × 4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization (i.e., the exact values for a given basis set) when the population of psi particles (psips) is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.

Semiclassical approach to dynamics of interacting fermions

Understanding the behaviour of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting fermions in arbitrary dimensions. As fermions are essentially non-classical objects, a phase-space is constructed out of all fermionic bilinears. Classical phase-space is thus comprised of highly non-local (hidden) variables representing these bilinears, and the cost of the method is that it scales quadratic rather than linear with system size. We demonstrate the strength of the method by comparing the results to the exact quantum dynamics of fermion expansion in the Hubbard model and quantum thermalization in the Sachdev–Ye–Kitaev (SYK) model for small systems, where the semiclassics nearly perfectly reproduces correct results. We furthermore analyse fermion expansion in a larger, intractable by exact methods, 2D Hubbard model, which is directly relevant to recent cold atom experiments.

Performance of Bootstrap Embedding for long-range interactions and 2D systems

ABSTRACTFragment embedding approaches offer the possibility of accurate description of strongly correlated systems with low-scaling computational expense. In particular, wave function embedding approaches have demonstrated the ability to subdivide systems across highly entangled regions, promising wide applicability for a number of challenging systems. In this paper, we focus on the wave function embedding method Bootstrap Embedding, extending it to the Pariser–Parr–Pople and 2D Hubbard models in order to evaluate the behaviour of the method in systems that are less amenable to local fragment embedding. We find that Bootstrap Embedding remains accurate for these systems, and we investigate how fragment size, shape, and choice of matching conditions affect the results. We also evaluate the properties of Bootstrap Embedding that lead to the method's favourable convergence properties.

Electronic correlations in the Hubbard model on a bi-partite lattice

In this work we study the Hubbard model on a bi-partite lattice using the coupled-cluster method (CCM). We first investigate how to implement this approach in order to reproduce the lack of magnetic order in the 1D model, as predicted by the exact Bethe-Ansatz solution. This result can only be reproduced if we include an algebraic correlation in some of the coupled-cluster model coefficients. Using the correspondence between the Heisenberg model and the Hubbard model in the large-coupling limit, we use very accurate results for the CCM applied to the Heisenberg and its generalisation, the XXZ model, to determine CCM coefficients with the correct properties. Using the same approach we then study the 2D Hubbard model on a square and a honeycomb lattice, both of which can be thought of as simplified models of real 2D materials. We analyse the charge and spin excitations, and show that with care we can obtain good results.

One-electron singular spectral features of the 1D Hubbard model at finite magnetic field

The momentum, electronic density, spin density, and interaction dependences of the exponents that control the (k,ω)-plane singular features of the σ=↑,↓ one-electron spectral functions of the 1D Hubbard model at finite magnetic field are studied. The usual half-filling concepts of one-electron lower Hubbard band and upper Hubbard band are defined in terms of the rotated electrons associated with the model Bethe-ansatz solution for all electronic density and spin density values and the whole finite repulsion range. Such rotated electrons are the link of the non-perturbative relation between the electrons and the pseudofermions. Our results further clarify the microscopic processes through which the pseudofermion dynamical theory accounts for the one-electron matrix elements between the ground state and excited energy eigenstates.

Crossover from Weakly to Strongly Correlated Regions in the Two-dimensional Hubbard Model — Off-diagonal Wave Function Monte Carlo Studies of Hubbard Model II —

The ground state of the two-dimensional (2D) Hubbard model is investigated by adopting improved wave functions that take into account intersite electron correlation beyond the Gutzwiller ansatz. The ground-state energy is lowered considerably, giving the best estimate of the ground-state energy for the 2D Hubbard model. There is a crossover from weakly to strongly correlated regions as the on-site Coulomb interaction $U$ increases. The antiferromagnetic correlation induced by $U$ is reduced for hole doping when $U$ is large, being greater than the bandwidth, thus increasing the kinetic energy gain. The spin and charge fluctuations are induced in the strongly correlated region. These antiferromagnetic and kinetic charge fluctuations induce electron pairings, which would result in high-temperature superconductivity.

Self-consistent RPA and the time-dependent density matrix approach

The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM.

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model.

We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a quantum compass model on those lattices. On the triangular lattice, the compass model exhibits collinear stripe antiferromagnetism, implying d-density wave charge order in the original Hubbard model. On the honeycomb lattice, the compass model has a unique, quantum disordered ground state that transforms nontrivially under lattice reflection. The ground state of the Hubbard model on the decorated honeycomb lattice is thus a 2D fermionic symmetry-protected topological phase. This state-protected by time-reversal and reflection symmetries-cannot be connected adiabatically to a free-fermion topological phase.

Many-electron expansion: A density functional hierarchy for strongly correlated systems

Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (${\ensuremath{\rho}}_{i}$). These one-electron densities are used to construct relevant two- (${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{j}$), three- (${\ensuremath{\rho}}_{i}+{\ensuremath{\rho}}_{j}+{\ensuremath{\rho}}_{k}$), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.

Exponents of the spectral functions and dynamical structure factor of the 1D Lieb–Liniger Bose gas

We study the (k,ω)-plane finite-energy line shape of the zero-temperature one-boson removal spectral function (ω<0), one-boson addition spectral function (ω>0), and charge dynamical structure factor (ω>0) of the 1D Lieb–Liniger Bose gas with repulsive boson interaction c>0. Our analysis of the problem focuses on the line shape at finite excitation energies in the vicinity of these functions spectrum upper (ω<0) or lower (ω>0) threshold. Specifically, we derive the exact momentum, interaction, and density dependences of the exponents controlling such a line shape in each of the N=1,2,3,… momentum subdomains k∈[(N−1)2πn,N2πn]. Here n=N/L is the boson density, N the boson number, and L the system length. In the thermodynamic limit considered in our study nearly all spectral weight of the dynamical correlation functions is for large values of n/c contained in the N=1 momentum subdomain k∈[0,2πn]. As n/c decreases a small fraction of that weight is transferred to the remaining set of N=2,3,4,… momentum subdomains, particularly to the N=2 subdomain. In the case of the momentum subdomain k∈[0,2πn], our exact results agree with those of previous studies. For that subdomain the above exponents are plotted as a function of the momentum for several n/c values. Our derivation of the line shapes of the three dynamical correlation functions relies on the use of a simplified form of the pseudofermion dynamical theory of the fermionic 1D Hubbard model suitably modified in this paper for the 1D Bose gas.

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction.

Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.