Dynamical Density-matrix Renormalization Group Research Articles

Emergent many-body composite excitations of interacting spin-1/2 trimers

Understanding exotic forms of magnetism in quantum spin systems is an emergent topic of modern condensed matter physics. Quantum dynamics can be described by particle-like carriers of information, known-as quasiparticles that appear from the collective behaviour of the underlying system. Spinon excitations, governing the excitations of quantum spin-systems, have been accurately calculated and precisely verified experimentally for the antiferromagnetic chain model. However, identification and characterization of novel quasiparticles emerging from the topological excitations of the spin system having periodic exchange interactions are yet to be obtained. Here, we report the identification of emergent composite excitations of the novel quasiparticles doublons and quartons in spin-1/2 trimer-chain antiferromagnet Na2Cu3Ge4O12 (having periodic intrachain exchange interactions J1-J1-J2) and its topologically protected quantum 1/3 magnetization-plateau state. The characteristic energies, dispersion relations, and dynamical structure factor of neutron scattering as well as macroscopic quantum 1/3 magnetization-plateau state are in good agreement with the state-of-the-art dynamical density matrix renormalization group calculations.

Resonating dimer\u2013monomer liquid state in a magnetization plateau of a spin-frac{1}{2} kagome-strip Heisenberg chain

Highly frustrated spin systems such as the kagome lattice are a treasure trove of new quantum states with large entanglements. Herein, we study the spin-frac{1}{2} Heisenberg model on a kagome-strip chain, which is a one-dimensional kagome lattice, using the density matrix renormalization group method. Calculating the central charge and entanglement spectrum for the kagome-strip chain, we find a gapless spin liquid state with doubly degenerate entanglement spectra in a 1/5 magnetization plateau. We also obtain a gapless low-lying continuum in the dynamic spin structure calculated using the dynamical density matrix renormalization group method. We then propose a resonating dimer–monomer liquid state that meets these features.

Spin Dynamics in the t–t′–J Model: Dynamical Density-Matrix Renormalization Group Study

The ground state of a hole-doped t-t'-J ladder with four legs favors a striped charge distribution. Spin excitation from the striped ground state is known to exhibit incommensurate spin excitation near q=(pi,pi) along the leg direction (qx direction). However, an outward dispersion from the incommensurate position toward q=(0,pi) is strong in intensity, inconsistent with inelastic neutron scattering (INS) experiment in hole-doped cuprates. Motivated by this inconsistency, we use the t-t'-J model with m x n=96 lattice sites by changing lattice geometry from four-leg (24x4) to rectangle (12x8) shape and investigate the dynamical spin structure factor by using the dynamical density matrix renormalization group. We find that the outward dispersion has weak spectral weights in the 12x8 lattice, accompanied with the decrease of excitation energy close to q=(pi,pi), being consistent with the INS data. In the 12x8 lattice, weakening of incommensurate spin correlation is realized even in the presence of the striped charge distribution. For further investigation of geometry related spin dynamics, we focus on direction dependent spin excitation reported by recent resonant inelastic x-ray scattering (RIXS) for cuprate superconductors and obtain a consistent result with RIXS by examining an 8x8 t-t'-J square lattice.

Finite Temperature Dynamical Density Matrix Renormalization Group for Spectroscopy in Frequency Domain.

We present a novel methodology through casting the dynamical density matrix renormalization group (DDMRG) into the matrix product state (MPS) formulation to calculate the spectroscopy at finite temperature for molecular aggregates. The frequency domain algorithm can avoid the time evolution accumulation of error and is naturally suitable for parallelization, in addition to facile graphic processing unit (GPU) acceleration. The high accuracy is demonstrated by simulating the optical spectra of vibronic model systems ranging from an exactly solvable dimer model to a more complex real-world perylene bisimide (PBI) J-aggregate. The relationship between the 0-0 emission strength and the exciton thermal coherent length is discussed for linearly stacked aggregates. The computing performance largely boosted by GPU demonstrates that DDMRG emerges as a promising method to study dynamical properties for complex systems.

Dynamical density matrix renormalization group study of spin and charge excitations in the four-leg t−t′−J ladder

The ground state of the t-t'-J ladder with four legs favors a striped charge distribution for the parameters corresponding to hole-doped cuprate superconductors. We investigate the dynamical spin and charge structure factors of the model by using the dynamical density matrix renormalization group (DMRG) and clarify the influence of the stripe on the structure factors. The dynamical charge structure factor along the momentum direction from q=(0,0) to (pi,0) clearly shows low-energy excitations corresponding to the stripe order in hole doping. On the other hand, the stripe order weakens in electron doping, resulting in fewer low-energy excitations in the charge channel. In the spin channel, we find incommensurate spin excitations near q=(pi,pi) forming an hourglass behavior in hole doping, while in electron doping we find clearly spin-wave-like dispersions starting from q=(pi,pi). Along the (0,0)-(pi,0) direction, the spin excitations are strongly influenced by the stripes in hole doping, resulting in two branches that form a discontinuous behavior in the dispersion. In contrast, the electron-doped systems show a downward shift in energy toward (pi,0). These behaviors along the (0,0)-(pi,0) direction are qualitatively similar to momentum-dependent spin excitations recently observed by resonant inelastic x-ray scattering experiments in hole- and electron-doped cuprate superconductors.

Width of the charge-transfer peak in the SU( N ) impurity Anderson model and its relevance to nonequilibrium transport

We calculate the width $2\Delta_{\text{CT}}$ and intensity of the charge-transfer peak (the one lying at the on-site energy $E_d$) in the impurity spectral density of states as a function of $E_d$ in the SU($N$) impurity Anderson model (IAM). We use the dynamical density-matrix renormalization group (DDMRG) and the noncrossing-approximation (NCA) for $N$=4, and a 1/$N$ variational approximation in the general case. In particular, while for $E_d \gg \Delta$, where $\Delta$ is the resonant level half-width, $\Delta_{\text{CT}}=\Delta$ as expected in the noninteracting case, for $-E_d \gg N \Delta$ one has $\Delta_{\text{CT}}=N\Delta$. In the $N$=2 case, some effects of the variation of $% \Delta_{\text{CT}}$ with $E_d$ were observed in the conductance through a quantum dot connected asymmetrically to conducting leads at finite bias [J. K\"onemann \textit{et al.}, Phys. Rev. B \textbf{73}, 033313 (2006)]. More dramatic effects are expected in similar experiments, that can be carried out in systems of two quantum dots, carbon nanotubes or other, realizing the SU(4) IAM.

Density-matrix renormalization group method for the conductance of one-dimensional correlated systems using the Kubo formula

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems.The dynamical DMRG is used to compute the linear response of a finite system to an applied AC source-drain voltage, then the low-frequency finite-system response is extrapolated to the thermodynamic limit to obtain the DC conductance of an infinite system. The method is demonstrated on the one-dimensional spinless fermion model at half filling. Our method is able to replicate several predictions of the Luttinger liquid theory such as the renormalization of the conductance in an homogeneous conductor, the universal effects of a single barrier, and the resonant tunneling through a double barrier.

Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians.

We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context to compute dynamical correlation functions of correlated systems. We analyze the strengths and weaknesses of the two methods in small model problems and propose two simple improved formulations, DDMRG++ and td-DMRG++, that give increased accuracy at the same bond dimension at a nominal increase in cost. We apply DDMRG++ to obtain the oxygen core-excitation energy in the water molecule in a quadruple-zeta quality basis, which allows us to estimate the remaining correlation error in existing coupled cluster results. Further, we use DDMRG++ to compute the local density of states and gaps and td-DMRG++ to compute the complex polarization function, in linear hydrogen chains with up to 50 H atoms, to study metallicity and delocalization as a function of bond length.

Spectral properties near the Mott transition in the two-dimensionalt−Jmodel

The single-particle spectral properties of the two-dimensional t-J model in the parameter regime relevant to cuprate high-temperature superconductors are investigated using cluster perturbation theory. Various anomalous features observed in cuprate high-temperature superconductors are collectively explained in terms of the dominant modes near the Mott transition in this model. Although the behavior of the dominant modes in the low-energy regime is similar to that in the two-dimensional Hubbard model, significant differences appear near the Mott transition for the high-energy electron removal excitations which can be considered to primarily originate from holon modes in one dimension. The overall spectral features are confirmed to remain almost unchanged as the cluster size is increased from 4x4 to 6x6 sites by using a combined method of the non-abelian dynamical density-matrix renormalization group method and cluster perturbation theory.

Density-Matrix Renormalization Group Study of Third Harmonic Generation in One-Dimensional Mott Insulator Coupled with Phonon

We examine the third-order non-linear optical response of a one-dimensional Mott insulator coupled with phonons. The Mott insulator is described by an extended Hubbard-Holstein model. The third harmonic generation (THG) of the model is calculated by dynamical density-matrix renormalization group. We find that the electron-phonon interaction enhances the intensity of THG if the on-site Coulomb interaction is comparable to the band width, but the enhancement is small for a realistic parameter value of a typical Mott insulator Sr$_2$CuO$_3$. The low-energy spin excitation does not contribute to the optical response if the electron-phonon coupling is neglected. We find that the THG spectrum can detect the spin excitations even for no electron-phonon coupling. The introduction of the electron-phonon coupling leads to a slight increase of low-energy weight in THG without peak structure through phonon-assisted spin excitation. To fully understand the phonon-assisted spin excitation, we additionally calculate the linear susceptibility of a doped Hubbard-Holstein model, showing a spectral distribution different from that at half filling.

Chebyshev expansion for impurity models using matrix product states

We improve a recently developed expansion technique for calculating real frequency spectral functions of any one-dimensional model with short-range interactions, by postprocessing computed Chebyshev moments with linear prediction. This can be achieved at virtually no cost and, in sharp contrast to existing methods based on the dampening of the moments, improves the spectral resolution rather than lowering it. We validate the method for the exactly solvable resonating level model and the single impurity Anderson model. It is capable of resolving sharp Kondo resonances, as well as peaks within the Hubbard bands when employed as an impurity solver for dynamical mean-field theory (DMFT). Our method works at zero temperature and allows for arbitrary discretization of the bath spectrum. It achieves similar precision as the dynamical density matrix renormalization group (DDMRG), at lower cost. We also propose an alternative expansion, of 1-exp(-tau H) instead of the usual H, which opens the possibility of using established methods for the time evolution of matrix product states to calculate spectral functions directly.

Dynamical correlation functions for the one-dimensional Bose-Hubbard insulator

We calculate the dynamical current and kinetic-energy correlation functions for the first Mott lobe of the one-dimensional Bose-Hubbard model. We employ the strong-coupling expansion up to sixth order in $x=t/U$ and the dynamical density-matrix renormalization group method on rings with 64 sites. The correlation functions are finite above the single-particle gap with a square-root onset, as also found from field theory close to the Mott transition. The correlation functions display a featureless superposition of the primary and tertiary Hubbard bands. We find very good agreement between all methods in the interaction and frequency regimes where they are applicable.

Nonequilibrium photo dynamics of low-dimensional strongly correlated electron systems

One of the outstanding contemporary challenges in condensed matter physics is to understand the dynamics of interacting quantum systems exposed to an external perturbation. We theoretically examine nonequilibrium photo dynamics and its interplay of charge, spin, and lattice degrees of freedom on a Hubbard-Holstein chain in one dimension and a t-J-Holstein square lattice in two dimensions. In the chain, performing dynamical density-matrix renormalization group calculations, we find that many phonons generated dynamically after photo irradiation in Mott insulators cause initial relaxation process. On the other hand, in the square lattice with model parameters as relevant for cuprates, a Lanczos-type exact diagonalization calculation shows that the majority of absorbed energy flows into spin subsystem rather than phonon subsystem.

Local density of states of the one-dimensional spinless fermion model

We investigate the local density of states of the one-dimensional half-filled spinless fermion model with nearest-neighbour hopping t > 0 and interaction V in its Luttinger liquid phase −2t < V ≤ 2t. The bulk density of states and the local density of states in open chains are calculated over the full band width ∼4t with an energy resolution ≤0.08t using the dynamical density-matrix renormalization group (DDMRG) method. We also perform DDMRG simulations with a resolution of 0.01t around the Fermi energy to reveal the power-law behaviour D(ϵ) ∼ |ϵ − ϵF|α predicted by the Luttinger liquid theory for bulk and boundary density of states. The exponents α are determined using a finite-size scaling analysis of DDMRG data for lattices with up to 3200 sites. The results agree with the exact exponents given by the Luttinger liquid theory combined with the Bethe Ansatz solution. The crossover from boundary to bulk density of states is analysed. We have found that boundary effects can be seen in the local density of states at all energies, even far away from the chain edges.

Discrete antiferromagnetic spin-wave excitations in the giant ferric wheel Fe18

The low-temperature elementary spin excitations in the AFM molecular wheel Fe18 were studied experimentally by inelastic neutron scattering and theoretically by modern numerical methods, such as dynamical density matrix renormalization group or quantum Monte Carlo techniques, and analytical spin-wave theory calculations. Fe18 involves eighteen spin-5/2 Fe(III) ions with a Hilbert space dimension of 10^14, constituting a physical system that is situated in a region between microscopic and macroscopic. The combined experimental and theoretical approach allowed us to characterize and discuss the magnetic properties of Fe18 in great detail. It is demonstrated that physical concepts such as the rotational-band or L&E-band concepts developed for smaller rings are still applicable. In particular, the higher-lying low-temperature elementary spin excitations in Fe18 or AFM wheels in general are of discrete antiferromagnetic spin-wave character.

Characterization of Mott-insulating and superfluid phases in the one-dimensional Bose-Hubbard model

We use strong-coupling perturbation theory, the variational cluster approach (VCA), and the dynamical density-matrix renormalization group (DDMRG) method to investigate static and dynamical properties of the one-dimensional Bose--Hubbard model in both the Mott-insulating and superfluid phases. From the von Neumann entanglement entropy we determine the central charge and the transition points for the first two Mott lobes. Our DMRG results for the ground-state energy, momentum distribution function, boson correlation function decay, Mott gap, and single particle-spectral function are reproduced very well by the strong-coupling expansion to fifth order, and by VCA with clusters up to 12 sites as long as the ratio between the hopping amplitude and on-site repulsion, t/U, is smaller than 0.15 and 0.25, respectively. In addition, in the superfluid phase VCA captures well the ground-state energy and the sound velocity of the linear phonon modes. This comparison provides an authoritative estimate for the range of applicability of these methods. In strong-coupling theory for the Mott phase, the dynamical structure factor is obtained from the solution of an effective single-particle problem with an attractive potential. The resulting resonances show up as double-peak structure close to the Brillouin zone boundary. These high-energy features also appear in the superfluid phase which is characterized by a pronounced phonon mode at small momenta and energies, as predicted by Bogoliubov and field theory. In one dimension, there are no traces of an amplitude mode in the dynamical single-particle and two-particle correlation functions.

Spectral properties of trapped one-dimensional ultracold fermions loaded on optical lattices

We examine spectral properties on one-dimensional (1D) trapped ultracold Fermi atoms loaded on optical lattices by using the dynamical density-matrix renormalization group (DDMRG) method. We find that spectra are very rich due to the interplay of free or repulsive interaction and the harmonic-trap potential. One of the rich examples is that a 1D Tomonaga-Luttinger (TL) liquid spectrum emerges beneath multiple bound-state flat levels in the Mott-plateau phase and the TL spectrum gradually disappears with a partial breakdown of the central Mott plateau by increasing the trap strength. A more striking example is the growth of a distinct low-energy broadened band from the bound-state flat levels together with the breakdown. It demonstrates a carrier doping effect into the Mott phase in optical lattice systems.

Strong-coupling approach to the Mott-Hubbard insulator on a Bethe lattice in dynamical mean-field theory

We calculate the Hubbard bands for the half-filled Hubbard model on a Bethe lattice with infinite coordination number up to and including third order in the inverse Hubbard interaction. We employ the Kato--Takahashi perturbation theory to solve the self-consistency equation of the Dynamical Mean-Field Theory analytically for the single-impurity Anderson model in multi-chain geometry. The weight of the secondary Hubbard sub-bands is of fourth order so that the two-chain geometry is sufficient for our study. Even close to the Mott--Hubbard transition, our results for the Mott--Hubbard gap agree very well with those from numerical Dynamical Density-Matrix Renormalization Group (DDMRG) calculations. The density of states of the lower Hubbard band also agrees very well with DDMRG data, apart from a resonance contribution at the upper band edge which cannot be reproduced in low-order perturbation theory.

Spin Excitation and Phonon Effect for Frustrated Spin-Peierls Model

We study spin excitation for a spin-Peierls chain with nearest-neighbour and next-nearest-neighbour Heisenberg spin exchange interactions. Lattice degree of freedom is introduced as a gapped and dispersionless (Einstein) phonon, and its effect is renormalized to the spin exchange interactions. We apply a dynamical density matrix renormalization group method to calculate the dynamical spin structure factor of the renormalized spin model. By using this method, we can obtain differences in spin excitation between the spin-liquid phase and the dimer phase.

Density matrix renormalization group study of optical conductivity in the one-dimensional Mott insulatorSr2CuO3

Applying newly developed dynamical density matrix renormalization group techniques at zero and finite temperatures to a Hubbard-Holstein model at half-filling, we examine the optical conductivity of a typical one-dimensional Mott insulator Sr_2CuO_3. We find a set of parameters in the Hubbard-Holstein model, which can describe optical conductivity for both Mott-gap excitation in the high-energy region and phonon-assisted spin excitation in the low-energy region. We also find that electron-phonon interaction gives additional broadening in the temperature dependence of the Mott-gap excitation.