Gutzwiller Wave Function Research Articles

Chiral broken symmetry descendants of the kagome lattice chiral spin liquid

The breaking of chiral and time-reversal symmetries provides a pathway to exotic quantum phenomena and topological phases. Recent work has extensively explored the resulting emergence of chiral charge orders and chiral spin liquids (CSLs) on the kagome lattice. Such CSLs are closely tied to bosonic fractional quantum Hall states with anyonic quasiparticles; however, their connection to nearby ordered states has remained a mystery. Here, we use spin-wave theory, parton Gutzwiller wave functions, and exact diagonalization to show that two distinct magnetic orders with uniform scalar chirality---the XYZ umbrella state and the octahedral spin crystal--emerge as competing orders in close proximity to the CSL. In this letter, we highlight the intimate link between a topologically ordered liquid and broken symmetry states with nontrivial real-space topology.

Mott Transition in the Hubbard Model on Anisotropic Honeycomb Lattice with Implications for Strained Graphene: Gutzwiller Variational Study.

The modification of interatomic distances due to high pressure leads to exotic phenomena, including metallicity, superconductivity and magnetism, observed in materials not showing such properties in normal conditions. In two-dimensional crystals, such as graphene, atomic bond lengths can be modified by more than 10 percent by applying in-plane strain, i.e., without generating high pressure in the bulk. In this work, we study the strain-induced Mott transition on a honeycomb lattice by using computationally inexpensive techniques, including the Gutzwiller Wave Function (GWF) and different variants of Gutzwiller Approximation (GA), obtaining the lower and upper bounds for the critical Hubbard repulsion (U) of electrons. For uniaxial strain in the armchair direction, the band gap is absent, and electron correlations play a dominant role. A significant reduction in the critical Hubbard U is predicted. Model considerations are mapped onto the tight-binding Hamiltonian for monolayer graphene by the auxiliary Su-Schrieffer-Heeger model for acoustic phonons, assuming zero stress in the direction perpendicular to the strain applied. Our results suggest that graphene, although staying in the semimetallic phase even for extremely high uniaxial strains, may show measurable signatures of electron correlations, such as the band narrowing and the reduction in double occupancies.

A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems

We introduce a rotationally invariant approach combined with the Gutzwiller conjugate gradient minimization method to study correlated electron systems. In the approach, the Gutzwiller projector is parametrized based on the number of electrons occupying the onsite orbitals instead of the onsite configurations. The approach efficiently groups the onsite orbitals according to their symmetry and greatly reduces the computational complexity, which yields a speedup of in the minimal basis energy calculation of dimers. The computationally efficient approach promotes more accurate calculations beyond the minimal basis that is inapplicable in the original approach. A large-basis energy calculation of F2 demonstrates favorable agreements with standard quantum-chemical calculations Bytautas et al (2007 J. Chem. Phys. 127 164317)

Gutzwiller wave function on a quantum computer using a discrete Hubbard-Stratonovich transformation

We propose a quantum-classical hybrid scheme for implementing the nonunitary Gutzwiller factor using a discrete Hubbard-Stratonovich transformation, which allows us to express the Gutzwiller factor as a linear combination of unitary operators involving only single-qubit rotations, at the cost of the sum over the auxiliary fields. To perform the sum over the auxiliary fields, we introduce two approaches that have complementary features. The first approach employs a linear-combination-of-unitaries circuit, which enables one to probabilistically prepare the Gutzwiller wave function on a quantum computer, while the second approach uses importance sampling to estimate observables stochastically, similar to a quantum Monte Carlo method in classical computation. The proposed scheme is demonstrated with numerical simulations for the half-filled Fermi-Hubbard model. Furthermore, we perform quantum simulations using a real quantum device, demonstrating that the proposed scheme can reproduce the exact ground-state energy of the two-site Fermi-Hubbard model within error bars.

A random-sampling method as an efficient alternative to variational Monte Carlo for solving Gutzwiller wavefunctions

We present a random-sampling (RS) method for evaluating expectation values of physical quantities using the variational approach. We demonstrate that the RS method is computationally more efficient than the variational Monte Carlo method using the Gutzwiller wavefunctions applied on single-band Hubbard models as an example. Non-local constraints can also been easily implemented in the current scheme that capture the essential physics in the limit of strong on-site repulsion. In addition, we extend the RS method to study the antiferromagnetic states with multiple variational parameters for 1D and 2D Hubbard models.

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.

Enhancement of superconductivity due to kinetic-energy effect in the strongly correlated phase of the two-dimensional Hubbard model

We investigated kinetic properties of correlated pairing states in strongly correlated phase of the Hubbard model in two space dimensions. We employ an optimization variational Monte Carlo method, where we use the improved wave function ψλ=e−λKψG for the Gutzwiller wave function ψG with K being the kinetic part of the Hamiltonian. The Gutzwiller-BCS state is stabilized as the potential energy driven superconductivity because the Coulomb interaction energy is lowered while the kinetic energy increases in this state. In contrast, we show that in the ψλ-BCS wave function ψλ−BCS=e−λKPGψBCS, the Coulomb energy increases and instead the kinetic energy is lowered in the strongly correlated phase where the Coulomb repulsive interaction U is large. The correlated superconducting state is realized as a kinetic energy driven pairing state and this indicates the enhancement of superconductivity due to kinetic-energy effect.

On the Kinetic Energy Driven Superconductivity in the Two-Dimensional Hubbard Model

We investigate the role of kinetic energy for the stability of superconducting state in the two-dimensional Hubbard model on the basis of an optimization variational Monte Carlo method. The wave function is optimized by multiplying by correlation operators of site off-diagonal type. This wave function is written in an exponential-type form given as ψλ=exp(−λK)ψG for the Gutzwiller wave function ψG and a kinetic operator K. The kinetic correlation operator exp(−λK) plays an important role in the emergence of superconductivity in large-U region of the two-dimensional Hubbard model, where U is the on-site Coulomb repulsive interaction. We show that the superconducting condensation energy mainly originates from the kinetic energy in the strongly correlated region. This may indicate a possibility of high-temperature superconductivity due to the kinetic energy effect in correlated electron systems.

Mott transition and electronic excitation of the Gutzwiller wavefunction

The Mott transition is usually considered as resulting from the divergence of the effective mass of the quasiparticle in the Fermi-liquid theory; the dispersion relation around the Fermi level is considered to become flat towards the Mott transition. Here, to clarify the characterization of the Mott transition under the assumption of a Fermi-liquid-like ground state, the electron-addition excitation from the Gutzwiller wavefunction in the $t$-$J$ model is investigated on a chain, ladder, square lattice, and bilayer square lattice in the single-mode approximation using a Monte Carlo method. The numerical results demonstrate that an electronic mode that is continuously deformed from a non-interacting band at zero electron density loses its spectral weight and gradually disappears towards the Mott transition. It exhibits essentially the magnetic dispersion relation shifted by the Fermi momentum in the small-doping limit as indicated by recent studies for the Hubbard and $t$-$J$ models, even if the ground state is assumed to be a Fermi-liquid-like state exhibiting gradual disappearance of the quasiparticle weight. This implies that, rather than as the divergence of the effective mass or disappearance of the carrier density that is expected in conventional single-particle pictures, the Mott transition can be better understood as freezing of the charge degrees of freedom while the spin degrees of freedom remain active, even if the ground state is like a Fermi liquid.

Superconductivity and intra-unit-cell electronic nematic phase in the three-band model of cuprates

The intra-unit-cell nematic phase is studied within the three-band Emery model of the cuprates by using the diagrammatic expansion of the Gutzwiller wave function (DE-GWF). According to our analysis a spontaneous rotational (C4) symmetry breaking of the electronic wave function, leading to the nematic behavior, can appear due to electron correlations induced mainly by the onsite Coulomb repulsion, even in the absence of the corresponding intersite oxygen–oxygen repulsion term. The latter has been considered as the triggering factor of the nematic state formation in a number of previous studies. Also, we show that at the transition to the nematic phase, electron concentration transfer from d- to p-orbitals takes place, apart from the usually discussed px∕py polarization. The nematicity appears in a similar doping range as the paired phase, showing that both phases may have a common origin, even though they compete. As we show a coexistence region of both superconductivity and nematicity appears in a relatively wide doping range. The results are discussed in view of the experimental findings corresponding to the relation between nematicity and pseudogap behavior.Graphical abstract

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.

Extending the Gutzwiller approximation to intersite interactions

We develop an extension of the Gutzwiller approximation (GA) formalism that includes the effects of Coulomb interactions of arbitrary range (including density density, exchange, pair hopping, and Coulomb-assisted hopping terms). This formalism reduces to the ordinary GA formalism for the multiband Hubbard models in the presence of only local interactions. This is accomplished by combining the $1/z$ expansion---where $z$ is the coordination number, and only the leading-order terms contribute in the limit of infinite dimensions---with a ${P}_{R}^{\ifmmode\dagger\else\textdagger\fi{}}{P}_{R}\ensuremath{-}I$ expansion, where ${P}_{R}$ is the Gutzwiller projector on the site $R$. The method is conveniently formulated in terms of a Gutzwiller Lagrange function. We apply our theory to the extended single-band Hubbard model. Similarly to the usual Brinkman-Rice mechanism, we find a Mott transition. A valence skipping transition is observed, where the occupation of the empty and doubly occupied states for the Gutzwiller wave function is enhanced with respect to the uncorrelated Slater determinant wave function.

Phase diagram of cuprate high-temperature superconductors based on the optimization Monte Carlo method

It is important to understand the phase diagram of electronic states in the CuO2 plane to clarify the mechanism of high-temperature superconductivity. We investigate the ground state of electronic models with strong correlation by employing the optimization variational Monte Carlo method. We consider the two-dimensional Hubbard model as well as the three-band [Formula: see text]–[Formula: see text] model. We use the improved wave function that takes account of inter-site electron correlation to go beyond the Gutzwiller wave function. The ground state energy is lowered considerably, which now gives the best estimate of the ground state energy for the two-dimensional Hubbard model. The many-body effect plays an important role as an origin of spin correlation and superconductivity in correlated electron systems. We investigate the competition between the antiferromagnetic state and superconducting state by varying the Coulomb repulsion [Formula: see text], the band parameter [Formula: see text] and the electron density [Formula: see text] for the Hubbard model. We show phase diagrams that include superconducting and antiferromagnetic phases. We expect that high-temperature superconductivity occurs near the boundary between antiferromagnetic phase and superconducting one. Since the three-band [Formula: see text]–[Formula: see text] model contains many-band parameters, high-temperature superconductivity may be more likely to occur in the [Formula: see text]–[Formula: see text] model than in single-band models.

Superconducting properties of the hole-doped three-band d−p model studied with minimal-size real-space d -wave pairing operators

The three-band \emph{d-p} model is investigated by means of Variational Monte-Carlo (VMC) method with the BCS-like wave-function supplemented by the Gutzwiller and Jastrow correlators. The VMC optimization leads to $d$-$wave$ superconducting state with a characteristic dome-like shape of the order parameter for hole doping $\delta \lesssim 0.4$, in a good agreement with the experimental observations. Also, the off-diagonal pair-pair correlation functions, calculated within VMC, vindicates the results obtained very recently within the diagrammatic expansion of the Gutzwiller wave function method (DE-GWF) [cf. Phys. Rev. B \textbf{99}, 104511 (2019)]. Subsequently, the nature of the $d$-$wave$ pairing is investigated by means of recently proposed \emph{minimal-size real-space d-wave pairing operators} [Phys. Rev. B \textbf{100}, 214502 (2019)]. An emergence of the long-range superconducting ordering for both $d$ and $p$ orbitals is reported by analysing the corresponding off-diagonal pair-pair correlation functions. The dominant character of \emph{d-wave} pairing on $d$ orbitals is confirmed. Additionally, the trial wave-function is used to investigate the magnetic properties of the system. The analysis of spin-spin correlation functions is carried out and shows antiferromagnetic $\mathbf{q}=(\pi,\pi)$, short-range order, as expected. For the sake of completeness, the charge gap has been estimated, which for the parent compound takes the value $\Delta_{CG}\approx1.78\pm0.51\text{ eV}$, and agrees with values reported experimentally for the cuprates.

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H2, N2, and O2. Our calculations demonstrate the flexibility and reasonable accuracy of the method.

First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation

We propose an approach that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is demonstrated by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and 1D hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.

Incorporation of charge- and pair-density-wave states into the one-band model of d -wave superconductivity

We study the coexistence of pair- (PDW) and charge-density-wave (CDW) states within the single-band $t$-$J$-$U$ and Hubbard models of $d$-$wave$ superconductivity and discuss our results in the context of the experimental observations for the copper-based compounds. In order to take into account the correlation effects with a proper precision, we use the approach based on the diagrammatic expansion of the Gutzwiller wave function (DE-GWF), that goes beyond the renormalized mean field theory (RMFT) in a systematic manner. According to our analysis of the $t$-$J$-$U$ model, the transition between the pure $d$-$wave$ superconducting phase (SC) and the coexistent CDW+PDW phase takes place at $\delta\approx 0.18$ (close to the optimal doping), with the modulated phase located in the underdoped regime. The situation is slightly different for the case of the Hubbard model, where a narrow stability regime of a precursor nematic phase sets in preceding the formation of the modulated CDW+PDW state, with the decreasing hole doping. The results complete our discussion of the standard phase diagram for high-T$_C$ superconducting compounds within the DE-GWF variational approach in the single narrow-band case.

Stability of the coexistent superconducting-nematic phase under the presence of intersite interactions

We analyze the effect of intersite interactions on the stability of the coexisting superconducting-nematic phase (SC+N) within the extended Hubbard and t–J–U models on the square lattice. In order to take into account the correlation effects to a proper precision, we use the approach based on the diagrammatic expansion of the Gutzwiller wave function (DE-GWF), which goes beyond the renormalized mean-field theory (RMFT) in a systematic manner. As a starting point of our analysis we discuss the SC+N phase stability as a function of the intrasite Coulomb repulsion and hole doping for the case of the Hubbard model. Next, we show that the exchange interaction term enhances superconductivity while suppresses the nematicity, whereas the intersite Coulomb repulsion acts in the opposite manner. The competing character of the SC and N phases interplay is clearly visible throughout the analysis. A universal conclusion is that the nematic phase does not survive within the t–J–U model for the value of J integral typical for the high-TC cuprates (J ≈ 0.1 eV). This result is helpful in providing the understanding of the fundamental role of the nodal direction. For the sake of completeness, the effect of the correlated hopping term is also analyzed. Thus the present discussion contains all relevant two-site interactions which appear in the parametrized single-band model of correlated fermions. At the end, the influence of the higher-order terms of the DE on the rotational symmetry breaking is also shown by comparing the DE-GWF results with those of the RMFT.

Interplay of charge and spin dynamics after an interaction quench in the Hubbard model

We investigate the unitary dynamics following a sudden increase $\Delta U>0$ of repulsion in the paramagnetic sector of the half-filled Hubbard model on a Bethe lattice, by means of a variational approach that combines a Gutzwiller wavefunction with a partial Schrieffer-Wolff transformation, both defined through time-dependent variational parameters. Besides recovering at $\Delta U_c$ the known dynamical transition linked to the equilibrium Mott transition, we find pronounced dynamical anomaly at larger $\Delta U_*>\Delta U_c$ manifested in a singular behaviour of the long-time average of double occupancy. Although the real-time dynamics of the variational parameters at $\Delta U_*$ strongly resembles the one at $\Delta U_c$, careful frequency spectrum analysis suggests a dynamical crossover, instead of a dynamical transition, separating regions of a different behaviour of the spin-exchange.