Two-site Hubbard Model Research Articles

Effects of Coulomb Blockade on the Charge Transport through the Topological States of Finite Armchair Graphene Nanoribbons and Heterostructures.

In this study, we investigate the charge transport properties of semiconducting armchair graphene nanoribbons (AGNRs) and heterostructures through their topological states (TSs), with a specific focus on the Coulomb blockade region. Our approach employs a two-site Hubbard model that takes into account both intra- and inter-site Coulomb interactions. Using this model, we calculate the electron thermoelectric coefficients and tunneling currents of serially coupled TSs (SCTSs). In the linear response regime, we analyze the electrical conductance (Ge), Seebeck coefficient (S), and electron thermal conductance (κe) of finite AGNRs. Our results reveal that at low temperatures, the Seebeck coefficient is more sensitive to many-body spectra than electrical conductance. Furthermore, we observe that the optimized S at high temperatures is less sensitive to electron Coulomb interactions than Ge and κe. In the nonlinear response regime, we observe a tunneling current with negative differential conductance through the SCTSs of finite AGNRs. This current is generated by electron inter-site Coulomb interactions rather than intra-site Coulomb interactions. Additionally, we observe current rectification behavior in asymmetrical junction systems of SCTSs of AGNRs. Notably, we also uncover the remarkable current rectification behavior of SCTSs of 9-7-9 AGNR heterostructure in the Pauli spin blockade configuration. Overall, our study provides valuable insights into the charge transport properties of TSs in finite AGNRs and heterostructures. We emphasize the importance of considering electron-electron interactions in understanding the behavior of these materials.

Quench dynamics in the one-dimensional mass-imbalanced ionic Hubbard model

Using the time-dependent Lanczos method, we study the nonequilibrium dynamics of the one-dimensional ionic-mass imbalanced Hubbard chain driven by a quantum quench of the on-site Coulomb interaction, where the system is prepared in the ground state of the Hamiltonian with a different Hubbard interaction. The exact diagonalization method (Lanczos algorithm) is adopted to study the zero temperature phase diagram in equilibrium, which is shown to be in good agreement with previous studies using density matrix renormalization group (DMRG). We then study the nonequilibrium quench dynamics of the spin and charge order parameters by fixing the initial and final Coulomb interactions while changing the quenching time protocols. Our study shows that the time evolution of the charge and spin order parameters strongly depend on the quenching time protocols. In particular, the effective temperature of the system will decrease monotonically as the quenching time is increased. By taking the final Coulomb interaction strength to be in the strong coupling regime, we find that the oscillation frequency of the charge order parameter increases monotonically with the Coulomb interaction. By contrast, the frequency of the spin order parameter decreases monotonically with increasing Coulomb interaction. We explain this result using an effective spin model and a two-site Hubbard model in the strong coupling limit. Finally, we take the final Coulomb interaction strength to be in the weak coupling regime and find that the oscillation frequency of both the charge and spin order parameters increases monotonically with decreasing Coulomb interaction. Our study suggests strategies to engineer the relaxation behavior of interacting quantum many-particle systems.

Toward perturbation theory methods on a quantum computer.

Perturbation theory, used in a wide range of fields, is a powerful tool for approximate solutions to complex problems, starting from the exact solution of a related, simpler problem. Advances in quantum computing, especially over the past several years, provide opportunities for alternatives to classical methods. Here, we present a general quantum circuit estimating both the energy and eigenstates corrections that is far superior to the classical version when estimating second-order energy corrections. We demonstrate our approach as applied to the two-site extended Hubbard model. In addition to numerical simulations based on qiskit, results on IBM's quantum hardware are also presented. Our work offers a general approach to studying complex systems with quantum devices, with no training or optimization process needed to obtain the perturbative terms, which can be generalized to other Hamiltonian systems both in chemistry and physics.

Non-equilibrium thermodynamics in a single-molecule quantum system

Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to single-electron devices. To date, these methods have relied on (quasi-)equilibrium conditions between the nanoscale quantum system and its environment, which constitutes only a small subset of the experimental conditions available. In this paper, we establish a thermodynamic analysis method based on stochastic thermodynamics, that is valid far from equilibrium conditions, is applicable to a broad range of single-electron devices and allows us to find the difference in entropy between the charge states of the nanodevice, as well as a characteristic of any selection rules governing electron transfers. We apply this non-equilibrium entropy measurement protocol to a single-molecule device in which the internal dynamics can be described by a two-site Hubbard model.

Multi-Dimensional Quantum Capacitance of the Two-Site Hubbard Model: The Role of Tunable Interdot Tunneling.

Few-electron states confined in quantum-dot arrays are key objects in quantum computing. The discrimination between these states is essential for the readout of a (multi-)qubit state, and can be achieved through a measurement of the quantum capacitance within the gate-reflectometry approach. For a system controlled by several gates, the dependence of the measured capacitance on the direction of the oscillations in the voltage space is captured by the quantum capacitance matrix. Herein, we apply this tool to study a double quantum dot coupled to three gates, which enable the tuning of both the bias and the tunneling between the two dots. Analytical solutions for the two-electron case are derived within a Hubbard model, showing the overall dependence of the quantum capacitance matrix on the applied gate voltages. In particular, we investigate the role of the tunneling gate and reveal the possibility of exploiting interdot coherences in addition to charge displacements between the dots. Our results can be directly applied to double-dot experimental setups, and pave the way for further applications to larger arrays of quantum dots.

Effective calculation of the Green's function in the time domain on near-term quantum processors

We propose an improved quantum algorithm to calculate the Green's function through real-time propagation, and use it to compute the retarded Green's function for the 2-, 3- and 4-site Hubbard models. This novel protocol significantly reduces the number of controlled operations when compared to those previously suggested in literature. Such reduction is quite remarkable when considering the 2-site Hubbard model, for which we show that it is possible to obtain the exact time propagation of the $|N\pm 1\rangle$ states by exponentiating one single Pauli component of the Hamiltonian, allowing us to perform the calculations on an actual superconducting quantum processor.

Non-equilibrium dynamics of a dissipative two-site Hubbard model simulated on IBM quantum computers

Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are coupled to an environment that introduces decoherence and dissipation. In our approach, the electronic system is represented in the framework of a two-site Hubbard model while the environment is modelled by a spin bath. To simulate the non-equilibrium population probabilities of the different states on a quantum computer we have encoded the electronic states and environmental degrees of freedom into qubits and ancilla qubits (bath), respectively. The total evolution time was divided into short time intervals, during which the system evolves. After each of these time steps, the system interacts with ancilla qubits representing the bath in thermal equilibrium. We have specifically studied spin baths leading to both, unital and non-unital dynamics of the electronic system and have found that electron correlations clearly enhance the electron transfer rates in the latter case. For short time periods, the simulation on the quantum computer is found to be in very good agreement with the exact results if error mitigation methods are applied. Our method to simulate also non-unitary time-evolution on a quantum computer can be well extended to simulate electronic systems in correlated spin baths as well as in bosonic and fermionic baths.

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.

Calculating the Green’s function of two-site fermionic Hubbard model in a photonic system

The Green’s function has been an indispensable tool to study many-body systems that remain one of the biggest challenges in modern quantum physics for decades. The complicated calculation of the Green’s function impedes the research of many-body systems. The appearance of the noisy intermediate-scale quantum devices and quantum–classical hybrid algorithm inspire a new method to calculate the Green’s function. Here we design a programmable quantum circuit for photons with utilizing the polarization and the path degrees of freedom to construct a highly-precise variational quantum state of a photon, and first report the experimental realization for calculating the Green’s function of the two-site fermionic Hubbard model, a prototypical model for strongly-correlated materials, in photonic systems. We run the variational quantum eigensolver to obtain the ground state and excited states of the model, and then evaluate the transition amplitudes among the eigenstates. The experimental results present the spectral function of the Green’s function, which agrees well with exact results. Our demonstration provides the further possibility of the photonic system in quantum simulation and applications in solving complicated problems in many-body systems, biological science and so on.

A tale of two kinds of exceptional point in a hydrogen molecule

We study the parity and time-reversal symmetric quantum physics in a non-Hermitian non-relativistic hydrogen molecule with local (Hubbard type) Coulomb interaction. We consider non-Hermiticity generated from both kinetic and orbital energies of the atoms and encounter the existence of two different types of exceptional points (EPs) in pairs. These two kinds of EP are characteristically different and depend differently on the interaction strength. Our discovery may open the gates of a rich physics emerging out of a simple Hamiltonian resembling a two-site Hubbard model.

Optimizing quantum phase estimation for the simulation of Hamiltonian eigenstates

We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.

Dzyaloshinskii–Moriya Interaction between Multipolar Moments in 5d1 Systems

We propose a new type of Dzyaloshinskii-Moriya (DM) interactions which act on high-rank multipolar moments such as quadrupolar and octupolar moments. Here we consider 5d1 systems with broken spatial inversion symmetry, where the interplay of electron correlation, the spin-orbit coupling, and inversion symmetry breaking plays a crucial role. Using a numerical diagonalization on a two-site multiorbital Hubbard model, we reveal that anti-symmetric products of multipole operators have finite expectation values, indicating the existence of DM interactions for multipoles. We also find that the spin-orbit coupling dependences of DM interactions for multipoles are significantly different depending on the lattice structure. Finally, we discuss the numerical results for small and large spin-orbit coupling region by using perturbative analysis.

Quantum to classical crossover of Floquet engineering in correlated quantum systems

Light-matter coupling involving classical and quantum light offers a wide range of possibilities to tune the electronic properties of correlated quantum materials. Two paradigmatic results are the dynamical localization of electrons and the ultrafast control of spin dynamics, which have been discussed within classical Floquet engineering and in the deep quantum regime where vacuum fluctuations modify the properties of materials. Here we discuss how these two extreme limits are interpolated by a cavity which is driven to the excited states. In particular, this is achieved by formulating a Schrieffer-Wolff transformation for the cavity-coupled system, which is mathematically analogous to its Floquet counterpart. Some of the extraordinary results of Floquet-engineering, such as the sign reversal of the exchange interaction or electronic tunneling, which are not obtained by coupling to a dark cavity, can already be realized with a single-photon state (no coherent states are needed). The analytic results are verified and extended with numerical simulations on a two-site Hubbard model coupled to a driven cavity mode. Our results generalize the well-established Floquet-engineering of correlated electrons to the regime of quantum light. It opens up a new pathway of controlling properties of quantum materials with high tunability and low energy dissipation.

Benchmarking the simplest slave-particle theory with Hubbard dimer**Project supported by the National Natural Science Foundation of China (Grant Nos. 11674139, 11704166, and 11834005), the Fundamental Research Funds for the Central Universities, China, and Program for Changjiang Scholars and Innovative Research Team in University, China (Grant No. IRT-16R35).

Slave-particle method is a powerful tool to tackle the correlation effect in quantum many-body physics. Although it has been successfully used to comprehend various intriguing problems, such as Mott metal–insulator transition and Kondo effect, there is still no convincing theory so far on the availability and limitation of this method. The abuse of slave-particle method may lead to wrong physics. As the simplest slave-particle method, slave spin, which is widely applied to many strongly correlated problems, is highly accessible and researchable. In this work, we will uncover the nature of the slave-spin method by studying a two-site Hubbard model. After exploring aspects of properties of this toy model, we make a comparative analysis of the results obtained by three methods: (i) slave-spin method on mean-field level, (ii) slave-spin method with gauge constraint, and (iii) the exact solution as a benchmark. We find that, protected by the particle–hole symmetry, the slave-spin mean-field method can recover the static properties of ground state exactly at half filling. Furthermore, in the parameter space where both U and T are small enough, the slave-spin mean-field method is also reliable in calculating the dynamic and thermal dynamic properties. However, when U or T is considerably large, the mean-field approximation gives ill-defined behaviors, which result from the unphysical states in the enlarged Hilbert space. These findings lead to our conclusion that the accuracy of slave particle can be guaranteed if we can exclude all unphysical states by enforcing gauge constraints. Our work demonstrates the promising prospect of slave-particle method in studying complex strongly correlated models with specific symmetry or in certain parameter space.

Complete set of commuting observables for a two-site Hubbard model

The aim of this paper is to present an exact solution of the Hubbard model in a simplified case. Considering the simplest problem of a two-site entity, a solution of the model is obtained by using a suitable complete set of commuting observables. Owing to this approach, we show that some features of the physics of insulating and metallic systems may be understood within a simple unified picture. Furthermore, we are confident that this purely quantum mechanical approach turns out to be of particular interest for a general reader and undergraduate or graduate physics students.

Thermal stitching: Combining the advantages of different quantum fermion solvers

For quantum fermion problems, many accurate solvers are limited by the temperature regime in which they can be usefully applied. The Mermin theorem implies the uniqueness of an effective potential from which both the exact density and free energy at a target temperature can be found, via a calculation at a different, reference temperature. We derive exact expressions for both the potential and the free energy in such a calculation, and introduce three controllable approximations that reduce the cost of such calculations. We illustrate the effective potential and its free energy, and test the approximations, on the asymmetric two-site Hubbard model at finite temperature.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Landscape of an exact energy functional

One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to conceptualize. In this paper, the asymmetric two-site Hubbard model is studied, which has a two-dimensional universe of density matrices. The exact functional becomes a simple function of two variables whose three dimensional energy landscape can be visualized and explored. A walk on this unique landscape, tilted to an angle defined by the one-electron Hamiltonian, gives a valley whose minimum is the exact total energy. This is contrasted with the landscape of some approximate functionals, explaining their failure for electron transfer in the strongly correlated limit. We show concrete examples of pure-state density matrices that are not $v$-representable due to the underlying non-convex nature of the energy landscape. For the first time, the exact functional is calculated for all numbers of electrons, including fractional, allowing the derivative discontinuity to be visualized and understood. The fundamental gap for all possible systems is obtained solely from the derivatives of the exact functional.

Coexistence and competition of on-site and intersite Coulomb interactions in Mott-molecular-dimers

Abstract We reveal the interplay between on-site ( U ) and intersite ( V ) Coulomb interactions in the extended two-site Hubbard model. Due to its atomic-like form quantum correlations intrinsic to Mott-molecular-dimers are exactly computed. Our results for physical quantities such as double occupancy and specific heat are consistent with those obtained for the one-band Hubbard model, suggesting that a two-site dimer model is able to capture the essential thermodynamic properties of strongly interacting electron systems. It is noted that intersite Coulomb interactions promote the formation of doublons, which compete with the spin-singlet state induced by the on-site Coulomb repulsion. Our results are expected to be relevant for understanding electronic and thermodynamical properties of interacting electrons in systems with strongly coupled magnetic atoms.

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: exactly solvable two-site Hubbard model

Self-consistent solutions of Hedin’s equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity ( (GW approximation), from the first-order perturbation theory, and the exact vertex ). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green’s functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work’s approximations and its relation to the general accuracy of the schemes used is provided.