arXiv subjects

Tomonori Shirakawa

Publications and source records attributed to Tomonori Shirakawa.

At least 37 records · Page 2Linked to original sources

arXiv2023

Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom

Understanding the complex phase diagram of cuprate superconductors is a long-standing challenging problem. Recent studies have shown that orbital degrees of freedom, both Cu $e_g$ orbitals and O $p$ orbitals, are a key ingredient for a unified understanding of cuprate superconductors, including the material dependence. Here we investigate a four-band $d$-$p$ model derived from the first-principles calculations with the variational Monte Carlo method, which allows us to elucidate competing orders on an equal footing. The obtained results can consistently explain the doping dependence of superconductivity, antiferromagnetic and stripe phases, phase separation in the underdoped region, and also novel magnetism in the heavily-overdoped region. Our four-band $d$-$p$ model with neighbouring intersite interactions is a minimal model to describe the phase diagram comprehensively. The presence of $p$ orbitals is critical to the charge-stripe features, which induce two types of stripe phases with $s'$-wave and $d$-wave bond stripe. On the other hand, the presence of $d_{z^2}$ orbital is indispensable to material dependence of the superconducting transition temperature ($T_{\mathrm{c}}$), and enhances local magnetic moment as a source of novel magnetism in the heavily-overdoped region as well. These findings beyond one-band description could provide a major step toward a full explanation of unconventional normal state and high $T_{\mathrm{c}}$ in cuprate supercondutors.

cond-mat.supr-con↗

arXiv2023

Parametrized quantum circuit for weight-adjustable quantum loop gas

Motivated by the recent success of realizing the topologically ordered ground state of the exactly solvable toric code model by a quantum circuit on the real quantum device [K. J. Satzinger {\it et al}., Science \textbf{374}, 1237 (2021)], here we propose a parametrized quantum circuit (PQC) with the same real-device-performable optimal structure to represent quantum loop gas states with adjustably weighted loop configurations. Combining such a PQC with the variational quantum eigensolver, we obtain the accurate quantum circuit representation for the toric code model in an external magnetic field with any field strength, where the system is not exactly solvable. The topological quantum phase transition in this system is further observed in the optimized circuits by measuring the magnetization and topological entanglement entropy.

quant-ph↗

arXiv2022

Local multiplet formation around a single vacancy in graphene: an effective Anderson model analysis based on the block-Lanczos DMRG method

To better understand the electronic structure of a single vacancy in graphene, we study the ground state property of an effective Anderson model, consisting of three dangling $sp^2$ orbitals of the surrounding carbon atoms around the vacancy and the $π$ orbitals of carbon atoms that form the honeycomb lattice with a single vacancy. Employing the block-Lanczos density-matrix renormalization group method, we show that there are two phases in the relevant parameter space, i.e., a nonmagnetic phase in the weak coupling region and a free magnetic moment phase in the realistic parameter region. The systematic analysis finds that, in the free magnetic moment phase, local multiplets of the doubly degenerate irreducible representation of the $\mathcal{C}_3$ point group with spin 1 become dominant in the ground state, and approximately half of this local spin 1 is screened by electrons in the surrounding $π$ orbitals, indicating the emergence of the residual spin-1/2 free magnetic moment. Furthermore, we find that the emergence of the free magnetic moment is robust against carrier doping, which is in sharp contrast to the case of graphene with an adatom, thus explaining the qualitative difference observed experimentally in these two classes of systems. We also find the enhancement of the spin correlation function between $π$ electrons around the vacancy and those in the conduction band away from the vacancy in the undoped case, as compared to that in the doped case, while the spin correlation function between the $σ$ electrons in the $sp^2$ dangling orbitals around the vacancy and the $π$ electrons in the conduction band remains large in both undoped and doped cases. Our calculations thus support qualitatively the previous experiment that suggests the emergence of free magnetic moment with two distinct origins.

cond-mat.str-el↗

arXiv2021

Automatic quantum circuit encoding of a given arbitrary quantum state

We propose a quantum-classical hybrid algorithm to encode a given arbitrarily quantum state $\vert Ψ\rangle$ onto an optimal quantum circuit $\hat{\mathcal{C}}$ with a finite number of single- and two-qubit quantum gates. The proposed algorithm employs as an objective function the absolute value of fidelity $F = \langle 0 \vert \hat{\mathcal{C}}^{\dagger} \vert Ψ\rangle$, which is maximized iteratively to construct an optimal quantum circuit $\hat{\mathcal{C}}$ with controlled accuracy. The key ingredient of the algorithm is the sequential determination of a set of optimal two-qubit unitary operators one by one via the singular value decomposition of the fidelity tensor. Once the optimal unitary operators are determined, including the location of qubits on which each unitary operator acts, elementary quantum gates are assigned algebraically. With noiseless numerical simulations, we demonstrate the algorithm to encode a ground state of quantum many-body systems, including the spin-1/2 antiferromagnetic Heisenberg model and the spin-1/2 XY model. The results are also compared with the quantum circuit encoding of the same quantum state onto a quantum circuit in a given circuit structure. Moreover, we demonstrate that the algorithm can also be applied to construct an optimal quantum circuit for classical data such as a classical image that is represented as a quantum state by the amplitude encoding. Finally, we also experimentally demonstrate that a quantum circuit generated by the AQCE algorithm can indeed represent the original quantum state reasonably on a noisy real quantum device.

quant-ph↗

arXiv2021

Spin-charge conversion and current vortex in spin-orbit coupled systems

Using response theory, we calculate the charge-current vortex generated by spin pumping at a point-like contact in a system with Rashba spin-orbit coupling. We discuss the spatial profile of the current density for finite temperature and for the zero-temperature limit. The main observation is that the Rashba spin precession leads to a charge current that oscillates as a function of the distance from the spin-pumping source, which is confirmed by numerical simulations. In our calculations, we consider a Rashba model on a square lattice, for which we first review the basic properties related to charge and spin transport. In particular, we define the charge- and spin-current operators for the tight-binding Hamiltonian as the currents coupled linearly with the U(1) and SU(2) gauge potentials, respectively. By analogy to the continuum model, the spin-orbit-coupling Hamiltonian on the lattice is then introduced as the generator of the spin current.

cond-mat.mes-hall↗

arXiv2021

Unified description of cuprate superconductors using four-band $d$-$p$ model

In the 35 years since the discovery of cuprate superconductors, we have not yet reached a unified understanding of their properties, including their material dependence of the superconducting transition temperature $T_{\text{c}}$. The preceding theoretical and experimental studies have provided an overall picture of the phase diagram, and some important parameters for the $T_{\text{c}}$, such as the contribution of the Cu $d_{z^2}$ orbital to the Fermi surface and the site-energy difference $Δ_{dp}$ between the Cu $d_{x^2-y^2}$ and O $p$ orbitals. However, they are somewhat empirical and limited in scope, always including exceptions, and do not provide a comprehensive view of the series of cuprates. Here we propose a four-band $d$-$p$ model as a minimal model to study material dependence in cuprates. Using the variational Monte Carlo method, we theoretically investigate the phase diagram for the La$_2$CuO$_4$ and HgBa$_2$CuO$_4$ systems and the correlation between the key parameters and the superconductivity. Our results comprehensively account for the empirical correlation between $T_{\text{c}}$ and model parameters, and thus can provide a guideline for new material design. We also show that the effect of the nearest-neighbor $d$-$d$ Coulomb interaction $V_{dd}$ is actually quite important for the stability of superconductivity and phase competition.

cond-mat.supr-con↗

arXiv2021

Generation of current vortex by spin current in Rashba systems

Employing unbiased large-scale time-dependent density-matrix renormalization-group simulations, we demonstrate the generation of a charge-current vortex via spin injection in the Rashba system. The spin current is polarized perpendicular to the system plane and injected from an attached antiferromagnetic spin chain. We discuss the conversion between spin and orbital angular momentum in the current vortex that occurs because of the conservation of the total angular momentum and the spin-orbit interaction. This is in contrast to the spin Hall effect, in which the angular-momentum conservation is violated. Finally, we predict the electromagnetic field that accompanies the vortex with regard to possible future experiments.

cond-mat.mes-hall↗

arXiv2021

Discretized quantum adiabatic process for free fermions and comparison with the imaginary-time evolution

Motivated by recent progress of quantum technologies, we study a discretized quantum adiabatic process for a one-dimensional free fermion system described by a variational wave function, i.e., a parametrized quantum circuit. The wave function is composed of $M$ layers of two elementary sets of time-evolution operators, each set being decomposed into commutable local operators. The evolution time of each time-evolution operator is treated as a variational parameter so as to minimize the expectation value of the energy. We show that the exact ground state is reached by applying the layers of time-evolution operators as many as a quarter of the system size. This is the minimum number $M_B$ of layers set by the limit of speed, i.e., the Lieb-Robinson bound, for propagating quantum entanglement via the local time-evolution operators. Quantities such as the energy $E$ and the entanglement entropy $S$ of the optimized variational wave function with $M < M_B$ are independent of the system size $L$ but fall into some universal functions of $M$. The development of the entanglement in these ansatz is further manifested in the progressive propagation of single-particle orbitals in the variational wave function. We also find that the optimized variational parameters show a systematic structure that provides the optimum scheduling function in the quantum adiabatic process. We also investigate the imaginary-time evolution of this variational wave function, where the causality relation is absent due to the non-unitarity of the imaginary-time evolution operators, thus the norm of the wave function being no longer conserved. We find that the convergence to the exact ground state is exponentially fast, despite that the system is at the critical point, suggesting that implementation of the non-unitary imaginary-time evolution in a quantum circuit is highly promising to further shallow the circuit depth.

quant-ph↗

arXiv2020

Proximate Kitaev system for an intermediate magnetic phase in in-plane magnetic fields

Motivated by the magnetic phase transition of a proximate Kitaev system $α$-RuCl$_3$ in the presence of a magnetic field, we study the simplest but essential quantum spin model with the ferromagnetic nearest neighboring (NN) Kitaev interaction and additional antiferromagnetic third NN Heisenberg interaction. Employing both exact diagonalization and density matrix renormalization group methods, we demonstrate that the model shows the magnetic phase transition from the zigzag order phase to the spin polarized phase through an intermediate phase in both cases when an in-plane magnetic field is applied perpendicular to the NN bond direction and when an out-of-plane field is applied, in good agreement with experimental observations. Furthermore, we verify that additional symmetric off-diagonal $Γ$ interaction and ferromagnetic Heisenberg interaction between NN spins can both suppress the intermediate phase with the in-plane field. Our result gives important clues on determining relevant interactions in the field-induced magnetic phase transition of proximate Kiteav systems.

cond-mat.str-el↗

arXiv2020

General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants

We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed determined by the most general two electron pairing function, including both singlet and triplet channels, combined with a many-body Jastrow factor, including all possible spin-spin spin-density and density-density terms. The main technical ingredient to exploit this accuracy is the use of the Pfaffian for antisymmetrizing an highly correlated pairing function, thus recovering the Fermi statistics for electrons with an affordable computational cost. Moreover the application of the Diffusion Monte Carlo, within the fixed node approximation, allows us to obtain very accurate binding energies for the first preliminary calculations reported in this study: C$_2$, N$_2$ and O$_2$ and the benzene molecule. This is promising and remarkable, considering that they represent extremely difficult molecules even for computationally demanding multi-determinant approaches, and opens therefore the way for realistic and accurate electronic simulations with an algorithm scaling at most as the fourth power of the number of electrons.

physics.chem-ph↗

arXiv2020

Symmetry-adapted variational quantum eigensolver

We propose a scheme to restore spatial symmetry of Hamiltonian in the variational-quantum-eigensolver (VQE) algorithm for which the quantum circuit structures used usually break the Hamiltonian symmetry. The symmetry-adapted VQE scheme introduced here simply applies the projection operator, which is Hermitian but not unitary, to restore the spatial symmetry in a desired irreducible representation of the spatial group. The entanglement of a quantum state is still represented in a quantum circuit but the nonunitarity of the projection operator is treated classically as postprocessing in the VQE framework. By numerical simulations for a spin-$1/2$ Heisenberg model on a one-dimensional ring, we demonstrate that the symmetry-adapted VQE scheme with a shallower quantum circuit can achieve significant improvement in terms of the fidelity of the ground state and has a great advantage in terms of the ground-state energy with decent accuracy, as compared to the non-symmetry-adapted VQE scheme. We also demonstrate that the present scheme can approximate low-lying excited states that can be specified by symmetry sectors, using the same circuit structure for the ground-state calculation.

quant-ph↗

arXiv2020

Photoinduced $η$ pairing in the Kondo lattice model

The previous theoretical study has shown that pulse irradiation to the Mott insulating state in the Hubbard model can induce the enhancement of superconducting correlation due to the generation of $η$ pairs. Here, we show that the same mechanism can be applied to the Kondo lattice model, an effective model for heavy electron systems, by demonstrating that the pulse irradiation indeed enhances the $η$-pairing correlation. As in the case of the Hubbard model, the non-linear optical process is essential to increase the number of photoinduced $η$ pairs and thus the enhancement of the superconducting correlation. We also find the diffusive behavior of the spin dynamics after the pulse irradiation, suggesting that the increase of the number of $η$ pairs leads to the decoupling between the conduction band and the localized spins in the Kondo lattice model, which is inseparably related to the photodoping effect.

cond-mat.str-el↗

arXiv2019

Topological property of a $t_{2g}^5$ system with a honeycomb lattice structure

A $t_{2g}^5$ system with a honeycomb lattice structure such as Na$_2$IrO$_3$ was firstly proposed as a topological insulator even though Na$_2$IrO$_3$ and its isostructural materials in nature have been turned out to be a Mott insulator with magnetic order. Here we theoretically revisit the topological property based on a minimal tight-binding Hamiltonian for three $t_{2g}$ bands incorporating a strong spin orbit coupling and two types of the first nearest neighbor (NN) hopping channel between transition metal ions, i.e., the hopping ($t_1$) mediated by edge-shared ligands and the direct hopping ($t_1'$) between $t_{2g}$ orbitals via $ddσ$ bonding. We demonstrate that the topological phase transition takes place by varying only these hopping parameters with the relative strength parametrized by $θ$, i.e., $t_1=t\cosθ$ and $t_1'=t\sinθ$. We also explore the effect of the second and third NN hopping channels, and the trigonal distortion on the topological phase for the whole range of $θ$. Furthermore, we examine the electronic and topological phases in the presence of on-site Coulomb repulsion $U$. Employing the cluster perturbation theory, we show that, with increasing $U$, a trivial or topological band insulator in the absence of $U$ can be transferred into a Mott insulator with nontrivial or trivial band topology. We also show that the main effect of the Hund's coupling can be understood simply as the renormalization of $U$. We briefly discuss the relevance of our results to the existing materials.

cond-mat.str-el↗

arXiv2019

Possible superconductivity induced by a large spin-orbit coupling in carrier doped iridium oxide insulators: A weak coupling approach

We study possible superconductivity in a carrier-doped iridium oxide insulator Sr$_{2}$IrO$_{4}$ based on an effective $t_{2g}$ three-orbital Hubbard model on the square lattice with a large spin-orbit coupling (SOC). Numerically solving the linearized Eliashberg equation for the superconducting (SC) gap function with the random phase approximation, we systematically examine both singlet and triplet SC gap functions with possible pairing symmetries and the parameter dependence of the superconductivity. For the realistic SOC $λ$ and Hund's coupling $J/U$ relevant to Sr$_{2}$IrO$_{4}$, namely, for a large $λ$ and small $J/U$ region, we find that the intra-band antiferromagnetic (AF) pseudospin $\bm{j}_{\text{eff}} = -\bm{l}+\bm{s}$ fluctuations favor a $d_{x^{2}-y^{2}}$-wave pseudospin $j_{\text{eff}}=1/2$ singlet pairing in the electron-doping. We also find that the $d_{x^{2}-y^{2}}$-wave pairing is more stabilized with increasing the SOC and decreasing the Hund's coupling. Furthermore, we show for a small $λ$ and large $J/U$ region that an $s_{\pm}$-wave singlet pairing is favored in the hole-doped region. The origin of the $s_{\pm}$-wave pairing is due to the inter-band pair scattering arising from the intra-orbital AF spin $\bm s$ fluctuations. Although the possibility of a pseudospin triplet pairing is considered, we find it always unfavorable for all parameters studied here. The experimental consequences for other strongly correlated materials with a large SOC are also discussed.

cond-mat.supr-con↗

arXiv2019

Photoinduced $η$ Pairing in the Hubbard Model

By employing unbiased numerical methods, we show that pulse irradiation can induce unconventional superconductivity even in the Mott insulator of the Hubbard model. The superconductivity found here in the photoexcited state is due to the $η$-pairing mechanism, characterized by staggered pair-density-wave oscillations in the off-diagonal long-range correlation, and is absent in the ground-state phase diagram; i.e., it is induced neither by a change of the effective interaction of the Hubbard model nor by simple photocarrier doping. Because of the selection rule, we show that the nonlinear optical response is essential to increase the number of $η$ pairs and thus enhance the superconducting correlation in the photoexcited state. Our finding demonstrates that nonequilibrium many-body dynamics is an alternative pathway to access a new exotic quantum state that is absent in the ground-state phase diagram and also provides an alternative mechanism for enhancing superconductivity.

cond-mat.str-el↗

arXiv2018

Variational cluster approach to thermodynamic properties of interacting fermions at finite temperatures: A case study of the two-dimensional single-band Hubbard model at half filling

We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices, we explicitly show the branch-cut structure of logarithm of the complex determinant functions appearing in the self-energy-functional theory (SFT) and whereby construct an efficient scheme for the finite-temperature VCA. We first apply the method to explore the antiferromagnetic order in a half-filled Hubbard model by calculating the entropy, specific heat, and single-particle excitation spectrum for different values of on-site Coulomb repulsion $U$ and temperature $T$. We also calculate the $T$ dependence of the single-particle excitation spectrum in the strong coupling region, and discuss the overall similarities to and the fine differences from the spectrum obtained by the spin-density-wave mean-field theory at low temperatures and the Hubbard-I approximation at high temperatures. On the basis of the thermodynamic properties, we obtain a crossover diagram in the $(U,T)$-plane which separates a Slater-type insulator and a Mott-type insulator. Next, we demonstrate the finite-temperature scheme in the cluster-dynamical-impurity approximation (CDIA) and study the paramagnetic Mott metal-insulator transition in the half-filled Hubbard model. Formulating the finite-temperature CDIA, we first address a subtle issue regarding the treatment of the artificially introduced bath degrees of freedom which are absent in the originally considered Hubbard model. We then apply the finite-temperature CDIA to calculate the finite-temperature phase diagram in the $(U,T)$-plane. We find that the Mott transition at low temperatures is discontinuous, and the coexistence region of the metallic and insulating states persists down to zero temperature.

cond-mat.str-el↗

arXiv2018

Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene

The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not just energy) of strained graphene by an accurate off-lattice Quantum Monte Carlo (QMC) correlated ansatz of great variational flexibility. Following undistorted semimetallic graphene (SEM) at low strain, multi-determinant Heitler-London correlations stabilize between $\simeq$8.5% and $\simeq$15% strain an insulating Kekule-like dimerized (DIM) state. Closer to a crystallized resonating-valence bond than to a Peierls state, the DIM state prevails over the competing antiferromagnetic insulating (AFI) state favored by density-functional calculations which we conduct in parallel. The DIM stressed graphene insulator, whose gap is predicted to grow in excess of 1 eV before failure near 15% strain, is topological in nature, implying under certain conditions 1D metallic interface states lying in the bulk energy gap.

cond-mat.mtrl-sci↗

arXiv2018

Spin transport through a spin-1/2 XXZ chain contacted to fermionic leads

We employ matrix-product state techniques to numerically study the zero-temperature spin transport in a finite spin-1/2 XXZ chain coupled to fermionic leads with a spin bias voltage. Current-voltage characteristics are calculated for parameters corresponding to the gapless XY phase and the gapped Néel phase. In both cases, the low-bias spin current is strongly suppressed unless the parameters of the model are fine-tuned. For the XY phase, this corresponds to a conducting fixed point where the conductance agrees with the Luttinger-liquid prediction. In the Néel phase, fine-tuning the parameters similarly leads to an unsuppressed spin current with a linear current-voltage characteristic at low bias voltages. However, with increasing the bias voltage, there occurs a sharp crossover to a region where a current-voltage characteristic is no longer linear and the smaller differential conductance is observed. We furthermore show that the parameters maximizing the spin current minimize the Friedel oscillations at the interface, in agreement with the previous analyses of the charge current for inhomogeneous Hubbard and spinless fermion chains.

cond-mat.str-el↗