Hubbard Rings Research Articles

Ground and excited states of even-numbered Hubbard ring at half-filling: comparison of the extended Gutzwiller approach with exact diagonalization

It remains a great challenge in condensed matter physics to develop a method to treat strongly correlated many-body systems with balanced accuracy and efficiency. We introduce an extended Gutzwiller (EG) method incorporating a manifold technique, which builds an effective manifold of the many-body Hilbert space, to describe the ground-state (GS) and excited-state (ES) properties of strongly correlated electrons. We systematically apply an EG projector onto the GS and ES of a non-interacting system. Diagonalization of the true Hamiltonian within the manifold formed by the resulting EG wavefunctions gives the approximate GS and ES of the correlated system. To validate this technique, we implement it on even-numbered fermionic Hubbard rings at half-filling with periodic boundary conditions, and compare the results with the exact diagonalization (ED) method. The EG method is capable of generating high-quality GS and low-lying ES wavefunctions, as evidenced by the high overlaps of wavefunctions between the EG and ED methods. Favorable comparisons are also achieved for other quantities including the total energy, the double occupancy, the total spin and the staggered magnetization. With the capability of accessing the ESs, the EG method can capture the essential features of the one-electron removal spectral function that contains contributions from states deep in the excited spectrum. Finally, we provide an outlook on the application of this method on large extended systems.

Quantum embedding of multi-orbital fragments using the block-Householder transformation.

Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for embedding local molecular fragments [see Sekaran et al., Phys. Rev. B 104, 035121 (2021) and Sekaran et al., Computation 10, 45 (2022)]. In this work, we present an extension of this approach to the more general case of multi-orbital fragments using the block version of the Householder transformation applied to the one-body reduced density matrix, unlocking the applicability to general quantum chemistry/condensed matter physics Hamiltonians. A step-by-step construction of the block Householder transformation is presented. Both physical and numerical areas of interest of the approach are highlighted. The specific mean-field (noninteracting) case is thoroughly detailed as it is shown that the embedding of a given N spin-orbital fragment leads to the generation of two separated sub-systems: (1) a 2N spin-orbitals "fragment+bath" cluster that exactly contains N electrons and (2) a remaining cluster's "environment" described by so-called core electrons. We illustrate the use of this transformation in different cases of embedding scheme for practical applications. We particularly focus on the extension of the previously introduced Local Potential Functional Embedding Theory and Householder-transformed Density Matrix Functional Embedding Theory to the case of multi-orbital fragments. These calculations are realized on different types of systems, such as model Hamiltonians (Hubbard rings) and ab initio molecular systems (hydrogen rings).

Simulating a ring-like Hubbard system with a quantum computer

We develop a workflow to use current quantum computing hardware for solving quantum many-body problems, using the example of the fermionic Hubbard model. Concretely, we study a four-site Hubbard ring that exhibits a transition from a product state to an intrinsically interacting ground state as hopping amplitudes are changed. We locate this transition and solve for the ground state energy with high quantitative accuracy using a variational quantum algorithm executed on an IBM quantum computer. Our results are enabled by a variational ansatz that takes full advantage of the maximal set of commuting $\mathbb{Z}_2$ symmetries of the problem and a Lanczos-inspired error mitigation algorithm. They are a benchmark on the way to exploiting near term quantum simulators for quantum many-body problems.

Fluctuating local field approach to free energy of one-dimensional molecules with strong collective electronic fluctuations

The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative extension of a mean-field theory, where a self-consistent effective constant field is replaced by a fluctuating one. Integrating the fluctuating field out numerically exactly allows to account for collective electronic fluctuations mediated by this field without any assumptions on their magnitude, degree of nonlinearity, etc. Using a half-filled Hubbard ring as a benchmark system, we find that the FLF method noticeably improves a mean-field estimation for the free energy, in particular below the mean-field Ne\'el temperature. We further demonstrate that the mean-field result can be even more improved introducing a multi-mode FLF scheme that additionally takes into account sub-leading fluctuations. Possible applications for the thermodynamics of real molecules are also discussed.

Static properties of two linearly coupled discrete circuits

Bosonic two-ring ladders constitute an important class of atomtronic circuits, where coherent current flows not only can offer a new insight into many-body physics, but also can play the role of actual degrees of freedom, and hence allow for a viable implementation of cold-atom based devices and qubit systems. In this work, we exhaustively investigate the ground state properties and the low-lying energy spectrum of two linearly coupled Bose–Hubbard rings. We show that the competition among interactions, intra- and inter-ring hopping processes gives place to a rather rich physical scenario, where Mott-like states and (different kinds of) superfluid-like states emerge. The latter ones depend also on the (in)commensurate filling of the atoms. Our analysis, carried out within a simple analytical framework and by means of the exact numerical diagonalization of the system Hamiltonian, provides one with a rather complete characterization of the static properties of the two-ring ladder, including, but not limited to, coherence, fragmentation, correlations, and entanglement. We complement our investigation by studying how these indicators depend on the commensurability of the total number of bosons with respect to the total number of sites and show that the two stacked rings are always entangled for an odd number of atoms.

Diagonal Padé approximant of the one-body Green's function: A study on Hubbard rings

Pad\'e approximants to the many-body Green's function can be built by rearranging terms of its perturbative expansion. The hypothesis that the best use of a finite number of terms of such an expansion is given by the subclass of diagonal Pad\'e approximants is here tested, and largely confirmed, on a solvable model system, namely the Hubbard ring for a variety of site numbers, fillings and interaction strengths.

Four-body correlation embedded in antisymmetrized geminal power wave function

We extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave function, the total energy is rewritten in terms of the traces of geminals. This novel trace formula is applied to a simple model system consisting of one dimensional Hubbard ring with a site of strong correlation. Our scheme significantly improves the result obtained by the AGP-configuration interaction scheme of Uemura et al. and also achieves more efficient compression of the degrees of freedom of the wave function. We regard the result as a step toward a first-principles wave function theory for a strongly correlated point defect or adsorbate embedded in an AGP-based mean-field medium.

Anomalous Oscillations due to Aharonov–Bohm and Aharonov–Casher Effects of the One-Dimensional Hubbard Ring in the Strong Coupling Limit

We investigate anomalous oscillations due to the Aharonov–Bohm (AB) and Aharonov–Casher (AC) effects of the one-dimensional Hubbard ring with flux in the strong coupling limit. By using the exact diagonalization method and the Shiba transformation, we examine the energies of the ground-state and a few excited states in the presence of the flux producing the AB or AC effect, where the transformation not only reverses the sign of the interaction U but also exchanges the role between the AB and AC effects in the model Hamiltonian. We systematically classify the AB and AC oscillations by using the number of minima Nmin of the ground-state energy as a function of a normalized phase shift ϕ for 0 ≤ ϕ < 1, and clarify the close relationship between the AB and AC effects. For example, it is shown that Nmin is given by NL − Ne (NL − N↑ + N↓) for the AB (AC) effect in the very strong attraction, where NL, Ne, N↑, and N↓ are the system size, the total number of electrons, the number of electrons with up-spin, and th...

Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory

We perform a numerical study of interacting one-dimensional Hubbard rings with a single impurity potential and pierced by a magnetic flux. Our calculations are carried out at the level of current lattice density functional theory (CLDFT) for the Hubbard model and compared to known results obtained in the thermodynamical limit from the Bethe ansatz. In particular, we investigate the effects of disorder and Coulomb interaction on the persistent current (PC) and the Drude weight. It is found that CLDFT is able to accurately describe qualitative and quantitative features of these ground state properties in the presence of disorder and electronic interaction. When the impurity potential is switched off, the CLDFT approach describes well the velocity of the Luttinger liquid excitations as a function of both interaction strength and electron filling. Then, when the impurity scattering potential is finite, we find the PC to vanish as for large L and independent on the strength of the scattering potential, in good agreement with Luttinger liquid theory.

Circulating current in 1D Hubbard rings with long-range hopping: Comparison between exact diagonalization method and mean-field approach

The interplay between Hubbard interaction, long-range hopping and disorder on persistent current in a mesoscopic one-dimensional conducting ring threaded by a magnetic flux ϕ is analyzed in detail. Two different methods, exact numerical diagonalization and Hartree–Fock mean field theory, are used to obtain numerical results from the many-body Hamiltonian. The current in a disordered ring gets enhanced as a result of electronic correlation and it becomes more significant when contributions from higher order hoppings, even if they are too small compared to nearest-neighbor hopping, are taken into account. Certainly this can be an interesting observation in the era of long-standing controversy between theoretical and experimental results of persistent current amplitudes. Along with these we also find half-flux quantum periodic current for some typical electron fillings and kink-like structures at different magnetic fluxes apart from ϕ=0 and ±ϕ0/2. The scaling behavior of current is also discussed for the sake of completeness of our present analysis.

Local density approximation in site-occupation embedding theory

ABSTRACTSite-occupation embedding theory (SOET) is a density functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory is presented here for the Hubbard Hamiltonian. In contrast to conventional DFT approaches, the site (or orbital) occupations are deduced in SOET from a partially interacting system consisting of one (or more) impurity site(s) and non-interacting bath sites. The correlation energy of the bath is then treated implicitly by means of a site-occupation functional. In this work, we propose a simple impurity-occupation functional approximation based on the two-level (2L) Hubbard model which is referred to as two-level impurity local density approximation (2L-ILDA). Results obtained on a prototypical uniform eight-site Hubbard ring are promising. The extension of the method to larger systems and more sophisticated model Hamiltonians is currently in progress.

Dynamical vertex approximation in its parquet implementation: Application to Hubbard nanorings

We have implemented the dynamical vertex approximation (D$\Gamma$A) in its full parquet-based version to include spatial correlations on all length scales and in {\sl all} scattering channels. The algorithm is applied to study the electronic self-energies and the spectral properties of finite-size one-dimensional Hubbard models with periodic boundary conditions (nanoscopic Hubbard rings). From a methodological point of view, our calculations and their comparison to the results obtained within dynamical mean-field theory, plain parquet approximation, and the exact numerical solution, allow us to evaluate the performance of the D$\Gamma$A algorithm in the most challenging situation of low dimensions. From a physical perspective, our results unveil how non-local correlations affect the spectral properties of nanoscopic systems of various sizes in different regimes of interaction strength.

Symmetry-driven compression of the set of states of a Hubbard ring

We present a method of the reduction of the system size driven by the system symmetry, as applied to a quantum system. Here we analyse the state space formed by possible states of a ring of atoms, within the single-band Hubbard model in the atomic limit. We show that all states may be divided into some number of classes, which allows for a significant reduction of the system size.

Efficient MPS Algorithm for Periodic Boundary Conditions and Applications Section: Solid matter Original Author's Text: English Abstract: We present the implementation of an efficient algorithm for the calculation of the spectrum of one-dimensional quantum systems with periodic boundary conditions. This algorithm is based on a matrix product representation for quantum states (MPS) and a similar representation for Hamiltonians and other

We present an implementation of an efficient algorithm for the calculation of the spectrum of one-dimensional quantum systems with periodic boundary conditions. This algorithm is based on a matrix product representation for quantum states (MPS), and a similar representation for Hamiltonians and other operators (MPO). It is significantly more efficient for systems of about 100 sites and more than for small quantum systems. We apply the formalism to calculate the ground state and first excited state of a spin-1 Heisenberg ring and deduce the size of the Haldane gap. The results are compared to previous high-precision DMRG calculations. Furthermore, we study spin-1 systems with a biquadratic nearest-neighbor interaction and show first results of an application to a mesoscopic Hubbard ring of spinless Fermions which carries a persistent current.

Anomalous Flux Quantization in the Spin-Imbalanced Attractive Hubbard Ring

We investigate the one-dimensional Hubbard ring with attractive interaction in the presence of imbalanced spin populations by using the exact diagonalization method. The singlet pairing correlation function is found to show spatial oscillations with power-law decay as expected in the Fulde-Ferrell-Larkin-Ovchinnikov state of a Tomonaga-Luttinger liquid. In the strong coupling regime, the system shows an anomalous flux quantization of period h=4e, half of the superconducting flux quantum of h=2e, as recently predicted by mean-field analysis, together with various flux quanta smaller than h=4e. Notably, the observed flux quanta are determined by the difference between the system size NL and electron number N_e as h=(N_L-N_e)e.

Fractional periodicity of persistent current in coupled quantum rings

We study the transmission properties of a few-site Hubbard rings with up to second-nearest neighbor coupling embedded to a ring-shaped lead using exact diagonalization. The approach captures all the correlation effects and enables us to include interactions both in the ring and in the ring-shaped lead, and study on an equal footing weak and strong coupling between the ring and the lead as well as asymmetry. In the weakly coupled case, we find fractional periodicity at all electron fillings at sufficiently high Hubbard U, similar to isolated rings. For strongly coupled rings, on the contrary, fractional periodicity is only observed at sufficiently large negative gate voltages and high interaction strengths. This is explained by the formation of a bound correlated state in the ring that is effectively weakly coupled to the lead.

Exact diagonalization results for resonant inelastic x-ray scattering spectra of one-dimensional Mott insulators

We examine the momentum-dependent excitation spectra of indirect as well as direct resonant inelastic x-ray scattering (RIXS) processes in half-filled (extended) Hubbard rings. We determine the fundamental features of the groundstate RIXS response and discuss the experimental conditions that can allow for the low-energy part of these features to be distinguished in one-dimensional copper-oxide materials, focusing particularly on the different magnetic excitations occurring in indirect and direct RIXS processes. We study the dependence of spin and charge excitations on the choice of and detuning from resonance. Moreover, final state excitation weights are calculated as a function of the core-hole potential strength and lifetime. We show that these results can be used to determine material characteristics, such as the core-hole properties, from RIXS measurements.

Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory

The Bethe ansatz local density approximation (LDA) to lattice density functional theory (LDFT) for the one-dimensional repulsive Hubbard model is extended to current-LDFT (CLDFT). The transport properties of mesoscopic Hubbard rings threaded by a magnetic flux are then systematically investigated by this scheme. In particular we present calculations of ground state energies, persistent currents and Drude weights for both a repulsive homogeneous and a single impurity Hubbard model. Our results for the ground state energies in the metallic phase compare favorably well with those obtained with numerically accurate many-body techniques. Also the dependence of the persistent currents on the Coulomb and the impurity interaction strength, and on the ring size are all well captured by LDA-CLDFT. Our study demonstrates the value of CLDFT in describing the transport properties of one-dimensional correlated electron systems. As its computational overheads are rather modest, we propose this method as a tool for studying problems where both disorder and interaction are present.

Spin-depairing transition of attractive Fermi gases on a ring driven by synthetic gauge fields

Motivated by the recent experimental realization of synthetic gauge fields in ultracold atoms, we investigate one-dimensional attractive Fermi gases with a time-dependent gauge flux on the spin sector. By combining the methods of the Bethe ansatz with complex twists and Landau-Dykhne, it is shown that a spin-depairing transition occurs, which may represent a nonequilibrium transition from fermionic superfluids to normal states with spin currents caused by a many-body quantum tunneling. For the case of the Hubbard ring at half filling, our finding forms a dual concept with the dielectric breakdown of the Mott insulator discussed in [Phys. Rev. B 81, 033103 (2010)]. We analyze cases of arbitrary filling and continuum model, and show how filling affects the transition probability.

Magnetic response in mesoscopic Hubbard rings: A mean field study

The present work proposes an idea to remove the long standing controversy between the calculated and measured current amplitudes carried by a small conducting ring upon the application of an Aharonov–Bohm (AB) flux ϕ . Within a mean field Hartree–Fock (HF) approximation we numerically calculate persistent current, Drude weight, low-field magnetic susceptibility and related issues. Our analysis may be inspiring for studying magnetic response in nano-scale loop geometries.