Density Matrix Renormalization Group Results Research Articles

Equation-of-Motion Block-Correlated Coupled Cluster Method for Excited Electronic States of Strongly Correlated Systems.

An equation-of-motion block-correlated coupled cluster method based on the generalized valence bond wave function (EOM-GVB-BCCC) is proposed to describe low-lying excited states for strongly correlated systems. The EOM-GVB-BCCC2b method with up to two-pair correlation has been implemented and tested for a few strongly correlated systems. For a water hexamer with stretched O-H bonds, which is beyond the capability of the CASSCF method, EOM-GVB-BCCC2b provides very close results as the density matrix renormalization group (DMRG). For four conjugated diradical species with triplet ground states, we found that their vertical S-T gaps from EOM-GVB-BCCC2b are also quite consistent with the DMRG results. This new method is expected to be a promising theoretical tool for describing the low-lying excited states of strongly correlated systems with large active spaces.

Density-Matrix Renormalization Group Algorithm for Simulating Quantum Circuits with a Finite Fidelity

We develop a density-matrix renormalization group (DMRG) algorithm for the simulation of quantum circuits. This algorithm can be seen as the extension of time-dependent DMRG from the usual situation of hermitian Hamiltonian matrices to quantum circuits defined by unitary matrices. For small circuit depths, the technique is exact and equivalent to other matrix product state (MPS) based techniques. For larger depths, it becomes approximate in exchange for an exponential speed up in computational time. Like an actual quantum computer, the quality of the DMRG results is characterized by a finite fidelity. However, unlike a quantum computer, the fidelity depends strongly on the quantum circuit considered. For the most difficult possible circuit for this technique, the so-called "quantum supremacy" benchmark of Google Inc. , we find that the DMRG algorithm can generate bit strings of the same quality as the seminal Google experiment on a single computing core. For a more structured circuit used for combinatorial optimization (Quantum Approximate Optimization Algorithm or QAOA), we find a drastic improvement of the DMRG results with error rates dropping by a factor of 100 compared with random quantum circuits. Our results suggest that the current bottleneck of quantum computers is their fidelities rather than the number of qubits.

Determination of superexchange interactions for the CuO2 chains in LiCu2O2

Starting from ab initio calculations, we derive a five-band Hubbard model to describe the ${\mathrm{CuO}}_{2}$ chains of ${\mathrm{LiCu}}_{2}{\mathrm{O}}_{2}$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor ${J}_{1}$ and next-nearest-neighbor ${J}_{2}$ interactions, combining perturbation theory, exact diagonalization calculations, and density matrix renormalization group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.

Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations.

In this work, we study the magnetic phases of a spatially modulated chain of spin-1 Rydberg excitons. Using the Density Matrix Renormalization Group (DMRG) technique, we study various magnetic and topologically nontrivial phases using both single-particle properties, such as local magnetization and quantum entropy, and many-body ones, such as pair-wise Néel and long-range string correlations. In particular, we investigate the emergence and robustness of the Haldane phase, a topological phase of anti-ferromagnetic spin-1 chains. Furthermore, we devise a hybrid quantum algorithm employing restricted Boltzmann machine to simulate the ground state of such a system that shows very good agreement with the results of exact diagonalization and DMRG.

Interacting stochastic topology and Mott transition from light response

We develop a stochastic description of the topological properties in an interacting Chern insulator. We confirm the Mott transition's first-order nature in the interacting Haldane model on the honeycomb geometry from a mean-field variational approach supported by density matrix renormalization group results and Ginzburg-Landau arguments. From the Bloch sphere, we make predictions for circular dichroism of light related to the quantum Hall conductivity on the lattice and in the presence of interactions. This analysis shows that the topological number can be measured from the light response at the Dirac points. Electron-electron interactions can also produce a substantial number of particle-hole pairs above the band gap, which leads us to propose a stochastic Chern number as an interacting measure of the topology. The stochastic Chern number can describe disordered situations with a fluctuating staggered potential, and we build an analogy between interaction-induced particle-hole pairs and temperature effects. Our stochastic approach is physically intuitive, easy to implement, and leads the way to further studies of interaction effects.

Dimensional crossover and phase transitions in coupled chains: Density matrix renormalization group results

Quasi-one-dimensional (Q1D) systems, i.e., three- and two-dimensional (3D/2D) arrays composed of weakly coupled one-dimensional lattices of interacting quantum particles, exhibit rich and fascinating physics. They are studied across various areas of condensed matter and ultracold atomic lattice-gas physics, and are often marked by dimensional crossover as the coupling between one-dimensional systems is increased or temperature decreased, i.e., the Q1D system goes from appearing largely 1D to largely 3D. Phase transitions occurring along the crossover can strongly enhance this effect. Understanding these crossovers and associated phase transitions can be challenging due to the very different elementary excitations of 1D systems compared to higher-dimensional ones. In the present work, we combine numerical matrix product state (MPS) methods with mean-field (MF) theory to study paradigmatic cases of dimensional crossovers and the associated phase transitions in systems of both hard-core and soft-core lattice bosons, with relevance to both condensed matter physics and ultracold atomic gases. We show that the superfluid-to-insulator transition is a first order one, as opposed to the isotropic cases and calculate transition temperatures for the superfluid states, finding excellent agreement with analytical theory. At the same time, our MPS+MF approach keeps functioning well where the current analytical framework cannot be applied. We further confirm the qualitative and quantitative reliability of our approach by comparison to exact quantum Monte Carlo calculations for the full 3D arrays.

Spin-symmetry adaptation to the Monte Carlo correction configuration interaction wave functions.

We propose a method to adapt the spin-symmetry to the Monte Carlo correction configuration interaction (MC3I) wave function which is expanded by the selected Slater determinants (SDs). The spin-symmetry of the MC3I wave function is usually broken because the Monte Carlo method is used to select the SDs, and this problem becomes worse as the electron correlation becomes stronger. In the present method, the S^2 operator is applied to the set of the SDs in the MC3I wave function iteratively until the set becomes closed under S^2. The spin-symmetry adapted MC3I wave functions are calculated by diagonalization of the Hamiltonian matrix which is spanned by the converged set of SDs. The present method is tested by the application to the excited states of C2 in the bond dissociation region and the 100 lowest states of [Fe2S2(SCH3)4]3-. The deviations of S (total spin angular momentum) of some states were too large to assign the electronic states in the original MC3I calculations, while all states have the correct S after spin-symmetry adaptation and become comparable with the full configuration interaction and density matrix renormalization group results. With the present spin-symmetry adaptation, the MC3I method becomes applicable to strong electron correlation systems.

Field-induced incommensurate ordering in Heisenberg chains coupled by Ising interaction: Model for ytterbium aluminum perovskite YbAlO3

We study isotropic antiferromagnetic Heisenberg chains coupled by antiferromagnetic Ising interaction as an effective spin model for the ytterbium aluminum perovskite YbAlO$_3$. Using the density-matrix renormalization group (DMRG) method we calculate the magnetization curve, local spin, central charge, and dynamical spin structure factors in the presence of magnetic field. From the fitting of the experimental magnetization curve, the effective intrachain and interchain couplings are estimated as $J=2.3$K and $J_{\rm ic}=0.8$K, respectively. We can quantitatively explain the experimental observations: (i) phase transition from antiferromagnetic to incommensurate order at field 0.35T, and (ii) quantum critical behaviors at the saturation field of 1.21T. Furthermore, the low-energy excitations in the experimental inelastic neutron scattering spectra can be well described by our DMRG results of the dynamical structure factors.

Large magnetic thermal conductivity induced by frustration in low-dimensional quantum magnets

We study the magnetic field-dependence of the thermal conductivity due to magnetic excitations in frustrated spin-1/2 Heisenberg chains. Near the saturation field, the system is described by a dilute gas of weakly-interacting fermions (free-fermion fixed point). We show that in this regime the thermal conductivity exhibits a non-monotonic behavior as a function of the ratio $\alpha= J_2/J_1$ between second and first nearest-neighbor antiferromagnetic exchange interactions. This result is a direct consequence of the splitting of the single-particle dispersion minimum into two minima that takes place at the Lifshitz point $\alpha=1/4$. Upon increasing $\alpha$ from zero, the inverse mass vanishes at $\alpha=1/4$ and it increases monotonically from zero for $\alpha \geq 1/4$. By deriving an effective low-energy theory of the dilute gas of fermions, we demonstrate that the Drude weight $K_{\rm th}$ of the thermal conductivity exhibits a similar dependence on $\alpha$ near the saturation field. Moreover, this theory predicts a transition between a two-component Tomonaga-Luttinger liquid and a vector-chiral phase at a critical value $\alpha=\alpha_c$ that agrees very well with previous density matrix renormalization group results. We also show that the resulting curve $K_{\rm th}(\alpha)$ is in excellent agreement with exact diagonalization (ED) results. Our ED results also show that $K_{\rm th}(\alpha)$ has a pronounced minimum at $\alpha\simeq 0.7$ and it decreases for sufficiently large $\alpha$ at lower magnetic field values. We also demonstrate that the thermal conductivity is significantly affected by the presence of magnetothermal coupling.

Two-hole ground state wavefunction: Non-BCS pairing in a t−J two-leg ladder

Superconductivity is usually described in the framework of the Bardeen-Cooper-Schrieffer (BCS) wavefunction, which even includes the resonating-valence-bond (RVB) wavefunction proposed for the high-temperature superconductivity in the cuprate. A natural question is \emph{if} any fundamental physics could be possibly missed by applying such a scheme to strongly correlated systems. Here we study the pairing wavefunction of two holes injected into a Mott insulator/antiferromagnet in a two-leg ladder using variational Monte Carlo (VMC) approach. By comparing with density matrix renormalization group (DMRG) calculation, we show that a conventional BCS or RVB pairing of the doped holes makes qualitatively wrong predictions and is incompatible with the fundamental pairing force in the $t$-$J$ model, which is kinetic-energy-driven by nature. By contrast, a non-BCS-like wavefunction incorporating such novel effect will result in a substantially enhanced pairing strength and improved ground state energy as compared to the DMRG results. We argue that the non-BCS form of such a new ground state wavefunction is essential to describe a doped Mott antiferromagnet at finite doping.

Phase transitions of the five-state clock model on the square lattice**Project supported by the Fundamental Research Funds for the Central Universities, China (Grant No. 531107040857), the Natural Science Foundation of Hunan Province, China (Grant No. 851204035), and the National Natural Science Foundation of China (Grant No. 11774420).

Using the tensor renormalization group method based on the higher-order singular value decomposition, we have studied the phase transitions of the five-state clock model on the square lattice. The temperature dependence of the specific heat indicates the system has two phase transitions, as verified clearly by the correlation function at three representative temperatures. By calculating the magnetic susceptibility, we obtained only the upper critical temperature as Tc2 = 0.9565(7). Investigating the fixed-point tensor, we precisely locate the transition temperatures at Tc1 = 0.9029(1) and Tc2 = 0.9520(1), consistent well with the Monte Carlo and the density matrix renormalization group results.

Discrete lattice symmetry breaking in a two-dimensional frustrated spin-1 Heisenberg model

Spontaneous discrete symmetry breaking can be described in the framework of Projected Entangled Pair States (PEPS) by linearly superposing local tensors belonging to two (or more) symmetry classes of tensors. This is illustrated in the case of a frustrated spin-1 Heisenberg model on the square lattice, which hosts a nematic spin liquid spontaneously breaking lattice $\pi/2$-rotation symmetry. A superposition of SU(2)-symmetric PEPS tensors belonging to two irreducible representations of the lattice point group is shown to capture accurately the properties of the nematic phase, as shown from a comparison to Exact Diagonalisations and Density Matrix Renormalization Group results.

Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and FLEX results

We study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (RPA+FLEX). Our calculations reveal that RPA+FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly-interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the RPA+FLEX approximation. For the charge response, RPA+FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that RPA+FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard $U$ values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.

Tuning the Drude weight of Dirac-Weyl fermions in one-dimensional ring traps

We study the response to an applied flux of an interacting system of Dirac-Weyl fermions confined in a one-dimensional (1D) ring. Combining analytical calculations with density-matrix renormalization group results, we show that tuning of interactions leads to a unique many-body system that displays either a suppression or an enhancement of the Drude weight - the zero-frequency peak in the ac conductivity - with respect to the non-interacting value. An asymmetry in the interaction strength between same- and different-pseudospin Dirac-Weyl fermions leads to Drude weight enhancement. Viceversa, symmetric interactions lead to Drude weight suppression. Our predictions can be tested in mixtures of ultracold fermions in 1D ring traps.

Nonequilibrium dynamics in the one-dimensional Fermi-Hubbard model: Comparison of the nonequilibrium Green-functions approach and the density matrix renormalization group method

The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent years, there remains a need for the further development of theoretical tools that can account for both the nonequilibrium conditions and strong correlations. For instance, time-dependent theoretical quantum approaches based on the density matrix renormalization group (DMRG) methods have been primarily applied to one-dimensional setups. Recently, two-dimensional quantum simulations of the expansion of fermions based on nonequilibrium Green functions (NEGF) have been presented [Schluenzen et al., Phys. Rev. B 93, 035107 (2016)] that showed excellent agreement with the experiments. Here we present an extensive comparison of the NEGF approach to numerically accurate DMRG results. The results indicate that NEGF are a reliable theoretical tool for weak to intermediate coupling strengths in arbitrary dimensions and make long simulations possible. This is complementary to DMRG simulations which are particularly efficient at strong coupling.

Efficient perturbation theory to improve the density matrix renormalization group

Density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. In this work, we develop a perturbation theory of DMRG (PT-DMRG) to largely increase its accuracy in an extremely simple and efficient way. By using the canonical matrix product state (MPS) representation for the ground state of the considered system, a set of orthogonal basis functions $\left\lbrace | \psi_i \rangle \right\rbrace$ is introduced to describe the perturbations to the ground state obtained by the conventional DMRG. The Schmidt numbers of the MPS that are beyond the bond dimension cut-off are used to define such perturbation terms. The perturbed Hamiltonian is then defined as $\tilde{H}_{ij}= \langle \psi_i | \hat{H} | \psi_j \rangle$; its ground state permits to calculate physical observables with a considerably improved accuracy as compared to the original DMRG results. We benchmark the second-order perturbation theory with the help of one-dimensional Ising chain in a transverse field and the Heisenberg chain, where the precision of DMRG is shown to be improved $\rm O(10)$ times. Furthermore, for moderate length $L$ the errors of DMRG and PT-DMRG both scale linearly with $L^{-1}$. The linear relation between the dimension cut-off of DMRG and that of PT-DMRG with the same precision shows a considerable improvement of efficiency, especially for large dimension cut-off's. In thermodynamic limit we show that the errors of PT-DMRG scale with $\sqrt{L^{-1}}$. Our work suggests an effective way to define the tangent space of the ground state MPS, which may shed lights on the properties beyond the ground state. Such second-order PT-DMRG can be readily generalized to higher orders, as well as applied to the models in higher dimensions.

Variational Monte Carlo study of chiral spin liquid in quantum antiferromagnet on the triangular lattice

By using Gutzwiller projected fermionic wave functions and variational Monte Carlo technique, we study the spin-$1/2$ Heisenberg model with the first-neighbor (${J}_{1}$), second-neighbor (${J}_{2}$), and additional scalar chiral interaction ${J}_{\ensuremath{\chi}}{\mathbf{S}}_{i}\ifmmode\cdot\else\textperiodcentered\fi{}({\mathbf{S}}_{j}\ifmmode\times\else\texttimes\fi{}{\mathbf{S}}_{k})$ on the triangular lattice. In the nonmagnetic phase of the ${J}_{1}\ensuremath{-}{J}_{2}$ triangular model with $0.08\ensuremath{\lesssim}{J}_{2}/{J}_{1}\ensuremath{\lesssim}0.16$, recent density-matrix renormalization group (DMRG) studies [Zhu and White, Phys. Rev. B 92, 041105(R) (2015) and Hu, Gong, Zhu, and Sheng, Phys. Rev. B 92, 140403(R) (2015)] find a possible gapped spin liquid with the signal of a competition between a chiral and a ${Z}_{2}$ spin liquid. Motivated by the DMRG results, we consider the chiral interaction ${J}_{\ensuremath{\chi}}{\mathbf{S}}_{i}\ifmmode\cdot\else\textperiodcentered\fi{}({\mathbf{S}}_{j}\ifmmode\times\else\texttimes\fi{}{\mathbf{S}}_{k})$ as a perturbation for this nonmagnetic phase. We find that with growing ${J}_{\ensuremath{\chi}}$, the gapless U(1) Dirac spin liquid, which has the best variational energy for ${J}_{\ensuremath{\chi}}=0$, exhibits the energy instability towards a gapped spin liquid with nontrivial magnetic fluxes and nonzero chiral order. We calculate topological Chern number and ground-state degeneracy, both of which identify this flux state as the chiral spin liquid with fractionalized Chern number $C=1/2$ and twofold topological degeneracy. Our results indicate a positive direction to stabilize a chiral spin liquid near the nonmagnetic phase of the ${J}_{1}\ensuremath{-}{J}_{2}$ triangular model.

Fermionic approach to junctions of multiple quantum wires attached to Tomonaga-Luttinger liquid leads

Junctions of multiple one-dimensional quantum wires of interacting electrons have received considerable theoretical attention as a basic constituent of quantum circuits. While results have been obtained on these models using bosonization and Density Matrix Renormalization Group (DMRG) methods, another powerful technique is based on direct perturbation theory in the bulk interactions, combined with the Renormalization Group (RG) and summed in the Random Phase Approximation (RPA). This technique has so far only been applied to the case where finite length interacting wires are attached to non-interacting Fermi liquid leads. We reformulate it in terms of the single-particle S-matrix, formally unifying treatments of junctions of different numbers of leads, and extend this method to cover the case of infinite length interacting leads obtaining results on 2-lead and 3-lead junctions in good agreement with previous bosonization and DMRG results.

Unveiling hidden structure of many-body wave functions of integrable systems via sudden-expansion experiments

In the theory of Bethe-ansatz integrable quantum systems, rapidities play an important role as they are used to specify many-body states, apart from phases. The physical interpretation of rapidities going back to Sutherland is that they are the asymptotic momenta after letting a quantum gas expand into a larger volume making it dilute and noninteracting. We exploit this picture to make a direct connection to quantities that are accessible in sudden-expansion experiments with ultracold quantum gases. By a direct comparison of Bethe-ansatz and time-dependent density matrix renormalization group results, we demonstrate that the expansion velocity of a one-dimensional Fermi-Hubbard model can be predicted from knowing the distribution of occupied rapidities defined by the initial state. Curiously, an approximate Bethe-ansatz solution works well also for the Bose-Hubbard model.

Exact sign structure of the t–J chain and the single hole ground state

Injecting a single hole into a one-dimensional Heisenberg spin chain is probably the simplest case of doping a Mott insulator. The motion of such a single hole will generally induce a many-body phase shift, which can be identified by an exact sign structure of the model known as the phase string. We show that the sign structure is nontrivial even in this simplest problem, which is responsible for the essential properties of Mott physics. We find that the characteristic momentum structure, the Luttinger liquid behavior, and the quantum phase interference of the hole under a periodic boundary condition can all be attributed to it. We use the density matrix renormalization group (DMRG) numerical simulation to make a comparative study of the t–J chain and a model in which the sign structure is switched off. We further show that the key DMRG results can be reproduced by a variational wave function with incorporating the correct sign structure. Physical implications of the sign structure for doped Mott insulators in general are also discussed.