Double Occupied Sites Research Articles

Frustrated fermionic [formula omitted] model with pairing interaction

We study the effects of a BCS-like pairing mechanism on the frustrated J1−J2 model on the square lattice. The model is expressed in a fermionic formulation, in which the fermions that represent the magnetic moments can also participate in the pair formation. A cluster mean-field approach allows to get an effective self-consistent problem in the grand canonical potential at half-filling. The competing antiferromagnetic (AF) interactions lead to a phase diagram with different AF orders separated by a discontinuous phase transition at the highly frustrated regime. As the strength of pairing increases, the criticality of the highly frustrated region is affected, with the arising of a triple point. Beyond a pairing strength threshold, the system exhibits absence of magnetic orders with a high density of double occupied sites near the highly frustrated point. Therefore, the frustration can assist the pairing by weakening the magnetic orders, giving possibility to a nonmagnetic ground-state.

Gutzwiller wave function on a digital quantum computer

The determination of the ground state of quantum many-body systems via digital quantum computers rests upon the initialization of a sufficiently educated guess. This requirement becomes more stringent the greater the system. Preparing physically-motivated ans\"{a}tze on quantum hardware is therefore important to achieve quantum advantage in the simulation of correlated electrons. In this spirit, we introduce the Gutzwiller Wave Function (GWF) within the context of the digital quantum simulation of the Fermi-Hubbard model. We present a quantum routine to initialize the GWF that comprises two parts. In the first, the noninteracting state associated with the $U = 0$ limit of the model is prepared. In the second, the non-unitary Gutzwiller projection that selectively removes states with doubly-occupied sites from the wave function is performed by adding to every lattice site an ancilla qubit, the measurement of which in the $|0\rangle$ state confirms the projection was made. Due to its non-deterministic nature, we estimate the success rate of the algorithm in generating the GWF as a function of the lattice size and the interaction strength $U/t$. The scaling of the quantum circuit metrics and its integration in general quantum simulation algorithms are also discussed.

Thermodynamics and magnetism in the two-dimensional to three-dimensional crossover of the Hubbard model

The realization of antiferromagnetic (AF) correlations in ultracold fermionic atoms on an optical lattice is a significant achievement. Experiments have been carried out in one, two, and three dimensions, and have also studied anisotropic configurations with stronger tunneling in some lattice directions. Such anisotropy is relevant to the physics of cuprate superconductors and other strongly correlated materials. Moreover, this anisotropy might be harnessed to enhance AF order. Here we numerically investigate, using Determinant Quantum Monte Carlo, a simple realization of anisotropy in the 3D Hubbard model in which the tunneling between planes, $t_\perp$, is unequal to the intraplane tunneling $t$. This model interpolates between the three-dimensional isotropic ($t_\perp = t$) and two-dimensional ($t_\perp =0$) systems. We show that at fixed interaction strength to tunneling ratio ($U/t$), anisotropy can enhance the magnetic structure factor relative to both 2D and 3D results. However, this enhancement occurs at interaction strengths below those for which the N\'eel temperature $T_{\rm N\acute{e}el}$ is largest, in such a way that the structure factor cannot be made to exceed its value in isotropic 3D systems at the optimal $U/t$. We characterize the 2D-3D crossover in terms of the magnetic structure factor, real space spin correlations, number of doubly-occupied sites, and thermodynamic observables. An interesting implication of our results stems from the entropy's dependence on anisotropy. As the system evolves from 3D to 2D, the entropy at a fixed temperature increases. Correspondingly, at fixed entropy, the temperature will decrease going from 3D to 2D. This suggests a cooling protocol in which the dimensionality is adiabatically changed from 3D to 2D.

An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices

We report a random-sampling method for computing the expectation value of physical quantities based on the Gutzwiler variational wave function. As the first application, we calculated the double occupancy, which is a critical quantity for understanding the correlation effects in many-body systems, for single-band 1D and 2D lattices. We demonstrated that the random-sampling scheme is more efficient than an existing Metropolis Monte-Carlo algorithm. For the 1D Hubbard model with only nearest-neighbour hopping, our results are almost identical to the exact analytic solution. We have also studied systems to which analytic solutions are not available, including the 1D lattices with next-nearest-neighbour hopping and 2D lattices. In addition, constraints on real-space configurations can be easily implemented in the current scheme to further improve the Gutzwiller wave function. As an example, we calculated the double occupancy for 1D Hubbard model by applying the constraint that all double-occupied sites are paired with an empty site. With enhanced correlation between double-occupied and empty sites, the constraint results in much improved ground-state energy for 1D Hubbard model with strong on-site repulsion.

From dynamical localization to bunching in interacting Floquet systems

We show that a quantum many-body system may be controlled by means of Floquet engineering, i.e., their properties may be controlled and manipulated by employing periodic driving. We present a concrete driving scheme that allows control over the nature of mobile units and the amount of diffusion in generic many-body systems. We demonstrate these ideas for the Fermi-Hubbard model, where the drive renders doubly occupied sites (doublons) the mobile excitations in the system. In particular, we show that the amount of diffusion in the system and the level of fermion-pairing may be controlled and understood solely in terms of the doublon dynamics. We find that under certain circumstances the diffusion in 11D systems may be eliminated completely for extremely long times. We conclude our work by generalizing these ideas to generic many-body systems.

Clock spectroscopy of interacting bosons in deep optical lattices

We report on high-resolution optical spectroscopy of interacting bosonic 174Yb atoms in deep optical lattices with negligible tunneling. We prepare Mott insulator phases with singly- and doubly-occupied isolated sites and probe the atoms using an ultra-narrow ‘clock’ transition. Atoms in singly-occupied sites undergo long-lived Rabi oscillations. Atoms in doubly-occupied sites are strongly affected by interatomic interactions, and we measure their inelastic decay rates and energy shifts. We deduce from these measurements all relevant collisional parameters involving both clock states, in particular the intra- and inter-state scattering lengths.

Using superlattice potentials to probe long-range magnetic correlations in optical lattices

In Pedersen et al. (2011) we proposed a method to utilize a temporally dependent superlattice potential to mediate spin-selective transport, and thereby probe long and short range magnetic correlations in optical lattices. Specifically this can be used for detecting antiferromagnetic ordering in repulsive fermionic optical lattice systems, but more generally it can serve as a means of directly probing correlations among the atoms by measuring the mean value of an observable, the number of double occupied sites. Here, we provide a detailed investigation of the physical processes which limit the effectiveness of this "conveyer belt method". Furthermore we propose a simple ways to improve the procedure, resulting in an essentially perfect (error-free) probing of the magnetic correlations. These results shows that suitably constructed superlattices constitute a promising way of manipulating atoms of different spin species as well as probing their interactions.

Control of Resonant Interaction between Electronic Ground and Excited States

We observe magnetic Feshbach resonances in a collision between the ground and metastable states of two-electron atoms of ytterbium (Yb). We measure the on-site interaction of doubly occupied sites of an atomic Mott-insulator state in a three-dimensional optical lattice as a collisional frequency shift in a high-resolution laser spectroscopy. The observed spectra are well fitted by a simple theoretical formula, in which two particles with an s-wave contact interaction are confined in a harmonic trap. This analysis reveals a wide variation of the interaction with a resonance behavior around a magnetic field of about 1.1 G for the energetically lowest magnetic sublevel of 170Yb, as well as around 360 mG for the energetically highest magnetic sublevel of 174Yb. The observed Feshbach resonance can only be induced by an anisotropic interatomic interaction. This scheme will open the door to a variety of studies using two-electron atoms with tunable interaction.

Lattice and surface effects in the out-of-equilibrium dynamics of the Hubbard model

We study, by means of the time-dependent Gutzwiller approximation, the out of equilibrium dynamics of a half-filled Hubbard-Holstein model of correlated electrons interacting with local phonons. Inspired by pump-probe experiments, where intense light pulses selectively induce optical excitations that trigger a transient out-of-equilibrium dynamics, here we inject energy in the Hubbard bands by a non-equilibrium population of empty and doubly-occupied sites. We first consider the case of a global perturbation, acting over the whole sample, and find evidence of a mean-field dynamical transition where the lattice gets strongly distorted above a certain energy threshold, despite the weak strength of the electron-phonon coupling by comparison with the Hubbard repulsion. Next, we address a slab geometry for a correlated heterostructure and study the relaxation dynamics across the system when the perturbation acts locally on the first layer. While for weak deviations from equilibrium the excited surface is able to relax by transferring its excess energy to the bulk, for large deviations the excess energy stays instead concentrated into the surface layer. This self-trapping occurs both in the absence as well as in the presence of electron-phonon coupling. Phonons actually enforce the trapping by distorting at the surface.

Response to dynamical modulation of the optical lattice for fermions in the Hubbard model

Fermionic atoms in a periodic optical lattice provide a realization of the single-band Hubbard model. Using Quantum Monte Carlo simulations along with the Maximum Entropy Method, we evaluate the effect of a time-dependent perturbative modulation of the optical lattice amplitude on atomic correlations, revealed in the fraction of doubly-occupied sites. Our treatment extends previous approaches which neglected the time dependence of the on-site interaction, and shows that this term changes the results in a quantitatively significant way. The effect of modulation depends strongly on the filling-- the response of the double occupation is significantly different in the half-filled Mott insulator from the doped Fermi liquid region.

Effects of Long-Range Correlations on Nonmagnetic Mott Transitions in Hubbard Model on Square Lattice

The mechanism of Mott transition in the Hubbard model on the square lattice is studied without explicit introduction of magnetic and superconducting correlations, using a variational Monte Carlo method. In the trial wave functions, we consider various types of binding factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), like a long-range type as well as a conventional nearest-neighbor type, and add independent long-range D-D (H-H) factors. It is found that a wide choice of D-H binding factor leads to Mott transitions at critical values near the band width. We renew the D-H binding picture of Mott transitions by introducing two characteristic length scales, the D-H binding length l_{DH} and the minimum D-D distance l_{DD}, which we appropriately estimate. A Mott transition takes place at l_{DH}=l_{DD}. In the metallic regime (l_{DH}>l_{DD}), the domains of D-H pairs overlap with one another, thereby doublons and holons can move independently by exchanging the partners one after another. In contrast, the D-D factors give only a minor contribution to the Mott transition.

Mechanism of superfluid-insulator transition in two-dimensional Bose Hubbard model

To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions are studied for the S=0 Bose Hubbard model on the square lattice, using a variational Monte Carlo approach. In trial many-body wave functions, we introduce various types of attractive correlation factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), which play a central role for the transition. We propose an improved picture of D–H binding; a Mott transition occurs when the D–H pair length becomes equivalent to the minimum D–D distance, which lengths are appropriately estimated. We confirm this picture is valid for all the wave functions with attractive D–H factors we consider, and point out it can be universal for nonmagnetic Mott transitions.

Effect of Doublon–Holon Binding on Mott Transition–Variational Monte Carlo Study of Two-Dimensional Bose Hubbard Models

To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions in the S=0 Bose Hubbard model at unit filling are studied on the square and triangular lattices, using a variational Monte Carlo method. In trial many-body wave functions, we introduce various types of attractive correlation factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), which play a central role for Mott transitions, in addition to the onsite repulsive (Gutzwiller) factor. By optimizing distance-dependent parameters, we study various properties of this type of wave functions. With a hint from the Mott transition arising in a completely D-H bound state, we propose an improved picture of Mott transitions, by introducing two characteristic length scales, the D-H binding length $\xi_{\rm dh}$ and the minimum D-D exclusion length $\xi_{\rm dd}$. Generally, a Mott transition occurs when $\xi_{\rm dh}$ becomes comparable to $\xi_{\rm dd}$. In the conductive (superfluid) state, domains of D-H pairs overlap with each other ($\xi_{\rm dh}>\xi_{\rm dd}$); thereby D and H can propagate independently as density carriers by successively exchanging the partners. In contrast, intersite repulsive Jastrow (D-D and H-H) factors have little importance for the Mott transition.

Entanglement and double occupancy in many-electron states

The entanglement in many-electron states is investigated using a global entanglement measure, viz. average site mixedness. We have examined metallic states of noninteracting electrons, Nagaoka and Gutzwiller states of strongly-correlated electrons, and superconducting states. Uncorrelated metallic states at half filling seem to maximize entanglement, as these states optimize the number of holes, the number of doubly-occupied sites. Entanglement is calculated explicitly for Gutzwiller-projected many-electron states in one dimension, which have less entanglement as double occupancy is inhibited in these states. Entanglement in superconducting states, which tend to promote double occupancy, is calculated as a function of the energy gap, and found to be lower than the metallic state entanglement. There is a possibility of a regime with a nonzero single-site concurrence depending on the energy gap.

Properties of the Ut 2-electrons in two dimensions using the hubbard model

We examine the behaviour of 2 electrons on a 2 x 2 square lattice sites. The Hubbard model was used to model the system and was diagonalized using the configuration interaction method which is a variational method. The variations of the ground state energy ground state double occupied sites D, and the ground state kinetic energy with the interaction strength (u 0) were examined. The functions and were found to be parabolic functions of. This suggests that superconductivity is driven by both electron and hole doping. Key words: Hubbard model, Superconductivity, Configuration interaction and Electron correlation.

Superfluid State of Strongly-Correlated Bose–Fermi Mixtures on Optical Lattices at Commensurate Filling

Confinement of atoms by laser technology has opened up a new field of physics. Following the realization of Bose– Einstein condensation (BEC) of bosonic atoms, fermionic atom systems and even boson–fermion mixture systems were successfully trapped and cooled. Application of a periodic potential, so called optical lattice, could also unveil interesting nature of the atoms. One of the interesting phenomena of the atoms on optical lattice is Mott transition. Although there is a long history of the study on bosons or fermions on lattice, coexistence of bosons and fermions on lattice is a rather new topic to study. In particular, we have little knowledge about strongly-correlated bosons and fermions on lattice. In our previous works we performed numerical simulations of Bose–Fermi mixtures to clarify the phase diagram and the effect of the confinement potential. When the total number of bosonic and fermionic atoms per site takes an integer value and interatomic interactions are sufficiently strong, the system would undergo Mott transition where the local atom density is fixed to the integer value. A characteristic of this Mott insulating phase is that a boson and fermion located next to each other can exchange their positions by going through a virtual doubly-occupied state with the atom exchange energy t ’ tbtf=Ubf where tb and tf are the hopping energy of the bosons and fermions respectively and Ubf denotes the on-site interaction between the boson and the fermion. Although there still remain a number of open questions on the Mott state of Bose–Fermi mixtures, the property of superfluid state of the strongly-correlated bosons and fermions has yet to be revealed. In this short note we would like to focus on strongly-correlated Bose–Fermi mixtures at commensurate filling in a three-dimensional periodical potential and see characteristic behaviors, if any, of the superfluid phase close to the phase boundary to the Mott insulating phase. In the following analysis we assume uniformity of the system and thus neglect the possibility of the emergence of so-called supersolid where superfluidity and structural long-range order coexist. For simplicity we ignore all the internal degree of freedom of the atoms and the influence of the trap potential which in fact creates a nonuniform density profile of the bosons and fermions. For the system at commensurate filling on optical lattice, we assume that the interatomic interactions are weak enough to avoid formation of Mott state but strong enough to allow us to expect that there are only few empty or doublyoccupied sites and most sites are singly occupied. Namely we analyze the system that stays in a superfluid phase but lies close to the boundary to the Mott phase. Since a boson and fermion located next to each other can exchange their positions as stated above, the energy of the superfluid state of the mixture system is given mostly by the kinetic energy of the bosons and fermions exchanging their positions. We therefore express the Hamiltonian in the following form, ignoring the kinetic energy of the atoms at the empty sites and the interaction energy at the doubly-occupied sites:

Ramping fermions in optical lattices across a Feshbach resonance

We study the properties of ultracold Fermi gases in a three-dimensional optical lattice when crossing a Feshbach resonance. By using a zero-temperature formalism, we show that three-body processes are enhanced in a lattice system in comparison to the continuum case. This poses one possible explanation for the short molecule lifetimes found when decreasing the magnetic field across a Feshbach resonance. Effects of finite temperatures on the molecule formation rates are also discussed by computing the fraction of double-occupied sites. Our results show that current experiments are performed at temperatures considerably higher than expected: lower temperatures are required for fermionic systems to be used to simulate quantum Hamiltonians. In addition, by relating the double occupancy of the lattice to the temperature, we provide a means for thermometry in fermionic lattice systems, previously not accessible experimentally. The effects of ramping a filled lowest band across a Feshbach resonance when increasing the magnetic field are also discussed: fermions are lifted into higher bands due to entanglement of Bloch states, in good agreement with recent experiments.

Resonant control of spin dynamics in ultracold quantum gases by microwave dressing

We study experimentally interaction-driven spin oscillations in optical lattices in the presence of an off-resonant microwave field. We show that the energy shift induced by this microwave field can be used to control the spin oscillations by tuning the system either into resonance to achieve near-unity contrast or far away from resonance to suppress the oscillations. Finally, we propose a scheme based on this technique to create a flat sample with either singly- or doubly-occupied sites, starting from an inhomogeneous Mott insulator, where singly- and doubly-occupied sites coexist.

Probing Number Squeezing of Ultracold Atoms across the Superfluid-Mott Insulator Transition

The evolution of on-site number fluctuations of ultracold atoms in optical lattices is experimentally investigated by monitoring the suppression of spin-changing collisions across the superfluid-Mott insulator transition. For low atom numbers, corresponding to an average filling factor close to unity, large on-site number fluctuations are necessary for spin-changing collisions to occur. The continuous suppression of spin-changing collisions is thus direct evidence for the emergence of number-squeezed states. In the Mott insulator regime, we find that spin-changing collisions are suppressed until a threshold atom number, consistent with the number where a Mott plateau with doubly occupied sites is expected to form.

Two-component Bose gas in an optical lattice at single-particle filling

The Bose-Hubbard model of a two-fold degenerate Bose gas is studied in an optical lattice with one particle per site and virtual tunneling to empty and doubly-occupied sites. An effective Hamiltonian for this system is derived within a continued-fraction approach. The ground state of the effective model is studied in mean-field approximation for a modulated optical lattice. A dimerized mean-field state gives a Mott insulator whereas the lattice without modulations develops long-range correlated phase fluctuations due to a Goldstone mode. This result is discussed in comparison with the superfluid and the Mott-insulating state of a single-component hard-core Bose.