One-dimensional Hubbard Model Research Articles

Introducing screening in one-body density matrix functionals: Impact on charged excitations of model systems via the extended Koopmans' theorem

In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the extended Koopmans' theorem (EKT). Within the reduced density matrix functional theory (RDMFT) the EKT approach reduces to a matrix diagonalization, whose ingredients are the one- and two-body reduced density matrices. A striking feature of the EKT within RDMFT is that it opens a band gap, although it is too large, in strongly correlated materials, which are a challenge for state-of-the-art methods such as $GW$. Using the one-dimensional Hubbard model and the homogeneous electron gas as test cases, we find that (i) with exact or very accurate density matrices the EKT systematically overestimates the band gap in the Hubbard model and the bandwidth in the homogeneous electron gas and (ii) with approximate density matrices, instead, the EKT can benefit from error cancellation. In particular we test a new approximation which combines random-phase approximation screening with the power functional approximation to the two-body reduced density matrix introduced by Sharma et al. [Phys. Rev. B 78, 201103 (2008)]. An important feature of this approximation is that it reduces the EKT band gap in the studied models; it is hence a promising approximation for correcting the EKT band-gap overestimation in strongly correlated materials.

Excitonic effects on high-harmonic generation in Mott insulators

To study excitonic effects on high-harmonic generation (HHG) in Mott insulators, we investigate pumped nonequilibrium dynamics in the one-dimensional extended Hubbard model. By employing time-dependent calculations based on the exact diagonalization and infinite time-evolving block decimation methods, we find the strong enhancement of the HHG intensity around the exciton energy. The subcycle analysis in the sub-Mott-gap regime shows that the intensity region of the time-resolved spectrum around the exciton energy splits into two levels and oscillates following the driving electric field. This excitonic dynamics is qualitatively different from the dynamics of free doublon and holon but favorably contributes to HHG in the Mott insulator.

Superconductivity in the extended Hubbard chain with three-electron density interaction

At weak coupling and at half filling, we analytically study effects of an intersite three-electron density interaction (P) of the one-dimensional extended Hubbard model in addition to the usual two-electron density interactions (U,V). By the bosonization and renormalization group approaches, we obtain the ground-state phase diagram of the model. In particular, we find that even in the presence of repulsive U and V, the attractive P may give rise to the superconducting phases for 2V≤min{2|P|;4|P|−U}.

Tunable transport in the mass-imbalanced Fermi Hubbard model

The late-time dynamics of quantum many-body systems is organized in distinct dynamical universality classes, characterized by their conservation laws and thus by their emergent hydrodynamic transport. Here, we study transport in the one-dimensional Hubbard model with different masses of the two fermionic species. To this end, we develop a quantum Boltzmann approach valid in the limit of weak interactions. We explore the crossover from ballistic to diffusive transport, whose timescale strongly depends on the mass ratio of the two species. For timescales accessible with matrix product operators, we find excellent agreement between these numerically exact results and the quantum Boltzmann equation, even for intermediate interactions. We investigate two scenarios which have been recently studied with ultracold atom experiments. First, in the presence of a tilt, the quantum Boltzmann equation predicts that transport is significantly slowed down and becomes subdiffusive, consistent with previous studies. Second, we study transport probed by displacing a harmonic confinement potential and find good quantitative agreement with recent experimental data from [Oppong et al., arXiv:2011.12411]. Our results demonstrate that the quantum Boltzmann equation is a useful tool to study complex non-equilibrium states in inhomogeneous potentials, as often probed with synthetic quantum systems.

Efficient world-line-based quantum Monte Carlo method without Hubbard–Stratonovich transformation

By precisely writing down the matrix element of the local Boltzmann operator ({mathrm{e}}^{-tau h}, where h is the Hermitian conjugate pairs of off-diagonal operators), we have proposed a new path integral formulation for quantum field theory and developed a corresponding Monte Carlo algorithm. With the current formula, the Hubbard–Stratonovich transformation is not necessary, accordingly the determinant calculation is not needed, which can improve the computational efficiency. The results show that, the simulation time has the square-law scaling with system sizes, which is comparable with the usual first-principles calculations. The current formula also improves the accuracy of the Suzuki–Trotter decomposition. As an example, we have studied the one-dimensional half-filled Hubbard model at finite temperature. The obtained results are in excellent agreement with the known solutions. The new formula and Monte Carlo algorithm could be applied to various studies in future.

Quantum entanglement in the one-dimensional anyonic Hubbard model

Issues related to quantum entanglement in systems of indistinguishable particles, as discussed in the information theoretic approach, are extended to anyonic statistics. Local and non-local measurements discussed in this framework are carefully analyzed in the two-site anyonic Hubbard model which provides a concrete case-study. The von Neumann entropy, the single-particle reduced density matrix, the pair correlation function, and the pseudo-momentum distribution function are worked out paying special attention to the dependence on the statistics parameter. Restrictions arising from superselection rules for anyons are outlined.

Quantum correlations, entanglement spectrum, and coherence of the two-particle reduced density matrix in the extended Hubbard model

We study the ground state properties of the one-dimensional extended Hubbard model at half-filling from the perspective of its particle reduced density matrix. We focus on the reduced density matrix of $2$ fermions and perform an analysis of its quantum correlations and coherence along the different phases of the model. Specifically, we study its (i) entanglement entropy, (ii) $\ell_1$ norm of coherence, (iii) irreducible two-body cumulant matrix and (iv) entanglement spectrum. Our results show that these different properties are complementary to each other depending on the phase of the system, exhibiting peculiar behaviors such as discontinuities, maximum or minimum values at the quantum phase transitions, thus providing a qualitative view of the phase diagram of the model. In particular, in the superconducting region, we obtain that the entanglement spectrum signals a transition between a dominant singlet (SS) to triplet (TS) pairing ordering in the system. Moreover, from the analysis of the dominant eigenvector in the reduced state, we can relate the SS-TS transition to the spatial separation between the fermion pairs in the two different pairing orderings. The entanglement gap is also able to highlight a transition - at a few-body level - in the groundstate wavefunction, not discussed previously in the literature. While other quantifiers are less sensitive to few-body defects in the wavefunction, the entanglement gap can work as a magnifying glass for these, capturing such small fluctuations.

Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals

Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matrix embedding theory (DMET) and density-functional theory (DFT) within the simple but nontrivial one-dimensional Hubbard model. For that purpose, we use our recent reformulation of single-impurity DMET as a Householder transformed density-matrix functional embedding theory (Ht-DMFET). On the basis of well-identified density-functional approximations, a self-consistent local potential functional embedding theory (LPFET) is formulated and implemented. Combining both LPFET and DMET numerical results with our formally exact density-functional embedding theory reveals that a single statically embedded impurity can in principle describe the density-driven Mott–Hubbard transition, provided that a complementary density-functional correlation potential (which is neglected in both DMET and LPFET) exhibits a derivative discontinuity (DD) at half filling. The extension of LPFET to multiple impurities (which would enable to circumvent the modeling of DDs) and its generalization to quantum chemical Hamiltonians are left for future work.

A novel Bethe ansatz scheme for the one-dimensional Hubbard model

We propose a novel characterization of the exact solution of the one-dimensional Hubbard model with unparallel boundary magnetic fields. The non-diagonal boundary terms break the U(1) symmetry of the system and the number of electrons with fixed spin is not conserved. Thus it is difficult to study the physical quantities in the thermodynamic limit based on the previously obtained inhomogeneous T−Q relation and Bethe ansatz equations. In order to solve this problem, we propose the t−W scheme. The basic idea is that the eigenvalues of the transfer matrix can be expressed by its zero-roots instead of the usual Bethe roots. This method allows us to study thermodynamic properties of the system such as the ground state, surface energy, charge and spin excitations. The t−W scheme is universal and can be applied to the systems either with or without U(1) symmetry.

Temperature-Dependent Periodicity of the Persistent Current in Strongly Interacting Systems.

The persistent current in small isolated rings enclosing magnetic flux is the current circulating in equilibrium in the absence of an external excitation. While initially studied in superconducting and normal metals, recently, atomic persistent currents have been generated in ultracold gases spurring a new wave of theoretical investigations. Nevertheless, our understanding of the persistent currents in interacting systems is far from complete, especially at finite temperatures. Here we consider the fermionic one-dimensional Hubbard model and show that in the strong-interacting limit, the current can change its flux period and sign (diamagnetic or paramagnetic) as a function of temperature, features that cannot be explained within the single-particle or Luttinger liquid techniques. Also, the magnitude of the current can counterintuitively increase with temperature, in addition to presenting different rates of decay depending on the polarization of the system. Our work highlights the properties of the strongly interacting multicomponent systems that are missed by conventional approximation techniques, but can be important for the interpretation of experiments on persistent currents in ultracold gases.

Theoretical investigation of four-body interaction in the one-dimensional extended Hubbard model

In the weak-coupling regime, we analytically investigate phase diagram of a one-dimensional half-filled extended Hubbard model with nearest neighboring four-electron interaction (Q), in addition to the usual two-electron couplings (U,V>0). The additional four-electron coupling splits independent Gaussian and spin-gap transitions and also leads to the charge-gap transition. For the positive Q, the ground state exhibits three insulating phases, charge-density-wave (CDW), spin-density-wave (SDW) and bond-spin-density-wave (BSDW). For the negative Q, the phase diagram consists of five phases, which, besides the SDW and CDW phases, contain bond-charge-density-wave (BCDW), Luttinger liquid (LL) and Luther–Emery (LE) phases.

Exploring nonequilibrium phases of photo-doped Mott insulators with generalized Gibbs ensembles

Many experiments show that strong excitations of correlated quantum materials can cause non-thermal phases without equilibrium analogues. Understanding the origin and properties of these nonequilibrium states has been challenging due to the limitations of theoretical methods for nonequilibrium strongly correlated systems. In this work, we introduce a generalized Gibbs ensemble description that enables a systematic analysis of the long-time behavior of photo-doped states in Mott insulators based on equilibrium methods. We demonstrate the power of the method by mapping out the nonequilibrium phase diagram of the one-dimensional extended Hubbard model, which features η-pairing and charge density wave phases in a wide photo-doping range. We furthermore clarify that the peculiar kinematics of photo-doped carriers, and the interaction between them, play an essential role in the formation of these non-thermal phases. Our results establish a new path for the systematic analysis of nonequilibrium strongly correlated systems.

Regularized second-order correlation methods for extended systems.

Second-order Møller-Plesset perturbation theory (MP2) constitutes the simplest form of many-body wavefunction theory and often provides a good compromise between efficiency and accuracy. There are, however, well-known limitations to this approach. In particular, MP2 is known to fail or diverge for some prototypical condensed matter systems like the homogeneous electron gas (HEG) and to overestimate dispersion-driven interactions in strongly polarizable systems. In this paper, we explore how the issues of MP2 for metallic, polarizable, and strongly correlated periodic systems can be ameliorated through regularization. To this end, two regularized second-order methods (including a new, size-extensive Brillouin-Wigner approach) are applied to the HEG, the one-dimensional Hubbard model, and the graphene-water interaction. We find that regularization consistently leads to improvements over the MP2 baseline and that different regularizers are appropriate for the various systems.

Tracing the Mott-Hubbard transition in one-dimensional Hubbard models without Umklapp scattering

We apply the density-matrix renormalization group (DMRG) method to a one-dimensional Hubbard model that lacks Umklapp scattering and thus provides an ideal case to study the Mott-Hubbard transition analytically and numerically. The model has a linear dispersion and displays a metal-to-insulator transition when the Hubbard interaction $U$ equals the bandwidth ${U}_{\mathrm{c}}=W$, where the single-particle gap opens linearly, $\mathrm{\ensuremath{\Delta}}(U\ensuremath{\ge}W)=U\ensuremath{-}W$. The simple nature of the elementary excitations permits us to determine numerically with high accuracy the critical interaction strength and the gap function in the thermodynamic limit. The jump discontinuity of the momentum distribution ${n}_{k}$ at the Fermi wave number ${k}_{\mathrm{F}}=0$ cannot be used to locate accurately ${U}_{\mathrm{c}}$ from finite-size systems. However, the slope of ${n}_{k}$ at the band edges ${k}_{\mathrm{B}}=\ifmmode\pm\else\textpm\fi{}\ensuremath{\pi}$, reveals the formation of a single-particle bound state which can be used to determine ${U}_{\mathrm{c}}$ reliably from ${n}_{k}$ using accurate finite-size data.

One-dimensional repulsive Hubbard model with mass imbalance: Orders and filling anomaly

We investigate the phase diagram of the one-dimensional repulsive Hubbard model with mass imbalance. Using DMRG, we show that this model has a "triplet" paired phase (dubbed $\pi \mathrm{SG}$) at generic fillings, consistent with previous theoretical analysis. We study the topological aspect of $\pi \mathrm{SG}$ phase, determining long-range string orders and the filling anomaly which refers to the relation among the single particle gap, inversion symmetry, and filling imbalance for open chains. We also find, using DMRG, that at $1/3$ filling, commensurate effects lead to two additional phases: a crystal phase and a trion phase; we construct a description of these phases using Tomonaga-Luttinger liquid theory.

Yang-Baxter and the Boost: splitting the difference

In this paper we continue our classification of regular solutions of the Yang-Baxter equation using the method based on the spin chain boost operator developed in [1]. We provide details on how to find all non-difference form solutions and apply our method to spin chains with local Hilbert space of dimensions two, three and four. We classify all 16\times1616×16 solutions which exhibit \mathfrak{su}(2)\oplus \mathfrak{su}(2)𝔰𝔲(2)⊕𝔰𝔲(2) symmetry, which include the one-dimensional Hubbard model and the SS-matrix of the {AdS}_5 \times {S}^5AdS5×S5 superstring sigma model. In all cases we find interesting novel solutions of the Yang-Baxter equation.

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals $(i)$ mid-gap states related to parity-forbidden optical states, and $(ii)$ strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

Topological inheritance in two-component Hubbard models with single-component Su-Schrieffer-Heeger dimerization

The interplay between interparticle interactions and topological features may result in unusual phenomena. Interestingly, interactions may induce topological features in an originally trivial system, as we illustrate for the case of a one-dimensional two-component Hubbard model in which one component is subjected to Su-Schrieffer-Heeger(SSH) dimerization, whereas the other one is not. We show that due to inter-component interactions the topological properties of one component are induced in the originally trivial one. Although for large interactions topological inheritance may be readily explained by on-site pairing, we show that the threshold for full inheritance occurs at weak interactions, for which the components are not yet paired. We illustrate this inheritance by discussing both bulk and edge properties, as well as dynamical observables as mean chiral displacement and charge pumping.

Pairing and Pair Superfluid Density in One-Dimensional Two-Species Fermionic and Bosonic Hubbard Models.

We use unbiased computational methods to elucidate the onset and properties of pair superfluidity in two-species fermionic and bosonic systems with onsite interspecies attraction loaded in a uniform, i.e., with no confining potential, one-dimensional optical lattice. We compare results from quantum MonteCarlo (QMC) and density matrix renormalization group (DMRG), emphasizing the one-to-one correspondence between the Drude weight tensor, calculated with DMRG, and the various winding numbers extracted from the QMC. Our results show that, for any nonvanishing attractive interaction, pairs form and are the sole contributors to superfluidity; there are no individual contributions due to the separate species. For weak attraction, the pair size diverges exponentially, i.e., Bardeen-Cooper-Schrieffer (BCS) pairing, requiring huge systems to bring out the pair-only nature of the superfluid. This crucial property is largely overlooked in many studies, thereby misinterpreting the origin and nature of the superfluid. We compare and contrast this with the repulsive case and show that the behavior is very different, contradicting previous claims about drag superfluidity and the symmetry of properties for attractive and repulsive interactions. Finally, our results show that the situation is similar for soft-core bosons: superfluidity is due only to pairs, even for the smallest attractive interaction strength compatible with the largest system sizes that we could attain.

Insulating phases driven by unequal on-site repulsion in the 1D unconventional Hubbard model

The one-dimensional unconventional Hubbard model with alternating on-site interaction at odd (Uo) and even (Ue) lattice sites is analytically studied in the weak-coupling regime. The existence of unequal on-site repulsion (Uo≠Ue) makes a dramatic impact on the charge excitation behavior in one dimension. At quarter filling, the alternating Hubbard interaction leads to the occurrence of umklapp processes and to the generation of a charge gap. As usual, the low-energy spin excitation is still massless. The ground state shows insulating behavior, characterized by the coexisting spin-density-wave and charge-density-wave instabilities.