Density Matrix Renormalization Group Method Research Articles

Fingerprints of an orbital-selective Mott phase in the block magnetic state of BaFe2Se3 ladders

Resonant Inelastic X-Ray Scattering (RIXS) experiments on the iron-based ladder BaFe2Se3 unveiled an unexpected two-peak structure associated with local orbital (dd) excitations in a block-type antiferromagnetic phase. A mixed character between correlated band-like and localized excitations was also reported. Here, we use the density matrix renormalization group method to calculate the momentum-resolved charge- and orbital-dynamical response functions of a multi-orbital Hubbard chain. Remarkably, our results qualitatively resemble the BaFe2Se3 RIXS data, while also capturing the presence of long-range magnetic order as found in neutron scattering, only when the model is in an exotic orbital-selective Mott phase (OSMP). In the calculations, the experimentally observed zero-momentum transfer RIXS peaks correspond to excitations between itinerant and Mott insulating orbitals. We provide experimentally testable predictions for the momentum-resolved charge and orbital dynamical structures, which can provide further insight into the OSMP regime of BaFe2Se3.

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.

Ground state and low-energy excitations of the Kitaev-Heisenberg two-leg ladder

We study the ground state and low-lying excited states of the Kitaev-Heisenberg model on a ladder geometry using the density matrix renormalization group and Lanczos exact diagonalization methods. The Kitaev and Heisenberg interactions are parametrized as $K=\sin\phi$ and $J=\cos\phi$ with an angle parameter $\phi$. Based on the results for several types of order parameters, excitation gaps, and entanglement spectra, the $\phi$-dependent ground-state phase diagram is determined. Remarkably, the phase diagram is quite similar to that of the Kitaev-Heisenberg model on a honeycomb lattice, exhibiting the same long-range ordered states, namely rung-singlet (analog to N\'eel in 3D), zigzag, ferromagnetic, and stripy; and the presence of Kitaev spin liquids around the exactly solvable Kitaev points $\phi=\pm\pi/2$. We also calculate the expectation value of a plaquette operator corresponding to a $\pi$-flux state in order to establish how the Kitaev spin liquid extends away from the $\phi=\pm\pi/2$. Furthermore, we determine the dynamical spin structure factor and discuss the effect of the Kitaev interaction on the spin-triplet dispersion.

A Numerically Exact Approach to Quantum Impurity Problems in Realistic Lattice Geometries

We review a completely unbiased and controlled numerical approach to quantum impurity problems consisting of exactly mapping the complete lattice Hamiltonian onto an equivalent one dimensional system through a unitary transformation. The resulting dimensional and entanglement reduction allows one to study single particle problems on arbitrary $d$-dimensional lattices using the density matrix renormalization group (DMRG) method. The real-space resolution allows one to position the impurities at the boundary or bulk of the sample and to study screening effects due to edge or surface modes. We describe how to generalize this approach to multi-impurity problems, discuss applications and possible extensions.

Spectral function of Mott-insulating Hubbard ladders: From fractionalized excitations to coherent quasiparticles

We study the spectral function of two-leg Hubbard ladders with the time-dependent density matrix renormalization group method (tDMRG). The high-resolution spectrum displays features of spin-charge separation and a scattering continuum of excitations with coherent bands of bound states `leaking' from it. As the inter-leg hopping is increased, the continuum in the bonding channel moves to higher energies and spinon and holon branches merge into a single coherent quasi-particle band. Simultaneously, the spectrum undergoes a crossover from a regime with two minima at incommensurate values of $k_x$ (a Mott insulator), to one with a single minimum at $k_x=\pi$ (a band insulator). We identify the presence of a continuum of scattering states consisting of a triplon and a polaron. We analyze the processes leading to quasiparticle formation by studying the time evolution of charge and spin degrees of freedom in real space after the hole is created. At short times, incoherent holons and spinons are emitted but after a characteristic time $\tau$ charge and spin form polarons that propagate coherently.

Parity dependent phase diagrams in spin-cluster two-leg ladders

Motivated by the recent experiment on $\rm{K_2Cu_3O\left(SO_4\right)_3}$, an edge-shared tetrahedral spin-cluster compound [M. Fujihala \textit{et al.}, Phys. Rev. Lett. \textbf{120}, 077201 (2018)], we investigate two-leg spin-cluster ladders with the plaquette number $n_p$ in each cluster up to six by the density-matrix renormalization group method. We find that the phase diagram of such ladders strongly depends on the parity of $n_p$. For even $n_p$, the phase diagram has two phases, one is the Haldane phase, and the other is the cluster rung-singlet phase. For odd $n_p$, there are four phases, which are a cluster-singlet phase, a cluster rung-singlet phase, a Haldane phase and an even Haldane phase. Moreover, in the latter case the region of the Haldane phase increases while the cluster-singlet phase and the even Haldane phase shrink as $n_p$ increases. We thus conjecture that in the large $n_p$ limit, the phase diagram will become independent of $n_p$. By analysing the ground-state energy and entanglement entropy we obtain the order of the phase transtions. In particular, for $n_p=1$ there is no phase transition between the even Haldane phase and the cluster-singlet phase while for other odd $n_p$ there is a first-order phase transition. Our work provides comprehensive phase diagrams for these cluster-based models and may be helpful to understand experiments on related materials.

Cavity-induced superconducting and 4kF charge-density-wave states

We propose two experimental setups for fermionic atoms in a high-finesse optical resonator in which either a superconducting state with s-wave symmetry of the pairs or a 4k F charge density wave can self-organize. In order to stabilize the s-wave pairing, a two component attractively in- teracting fermionic gas is confined to a one dimensional chain structure by an optical lattice. The tunneling of the atoms along the chains is suppressed initially by an energy offset between neighbor- ing sites. A Raman transition using the cavity mode and a transversal pump laser then reintroduces a cavity-assisted tunneling. The feedback mechanism between the cavity field and the atoms leads to a spontaneous occupation of the cavity field and of a state of the fermionic atoms which is dominated by s-wave pairing correlations. Extending the setup to a quasi-one-dimensional ladder structure where the tunneling of atoms along the rungs of the ladder is cavity-assisted, the repul- sively interacting fermionic atoms self-organize into a 4k F charge density wave. We use adiabatic elimination of the cavity field combined with state-of-the-art density matrix renormalization group methods in finite systems in order to identify the steady state phases of the system.

Magnetic Properties of Quasi-One-Dimensional Crystals Formed by Graphene Nanoclusters and Embedded Atoms of the Transition Metals

Using the density-matrix renormalization group method and quantum Monte Carlo simulation, we studied numerically the energy spectrum and thermodynamics of the quantum Heisenberg spin model for narrow graphene nanoribbons and their derivatives with periodically embedded heteroatoms. For several nanoribbon structures we found macroscopic ground state spin, gapless lowest excitation spectra and intermediate magnetization plateaus at low temperatures. We also studied the lowest energy states of frustrated systems formed by triangular graphitic clusters connected by bridged ions of transition metals. On the base of many-body perturbation theory and the exact diagonalization method, we showed the possibility of spin switching for this model due to the change the corresponding coupling parameters.

The gapless energy spectrum and spin-Peierls instability of 1D Heisenberg spin systems in polymeric complexes of transition metals and hypothetical carbon allotropes

We investigate the spin-Peierls instability of some periodic 1D Heisenberg spin systems having a gapless energy spectrum at different values of coupling J between the unit cells. Using the density-matrix renormalization group method we numerically study the dependence of critical exponents p of spin-Peierls transition of above spin systems on the value of J. In contrast to chain systems, we find significantly non-monotonous dependence p (J) for three-legs ladder system. In the limit of weak coupling J we derive effective spin s chain Hamiltonians describing the low-energy states of the system considered by means of perturbation theory. The value of site spin s coincides with the value of the ground-state spin of the isolated unit cell of the system considered. This means that at small J values all the systems with the singlet ground state and the same half-integer value of s should have a similar critical behavior which is in agreement with our numerical study. The presence of gapped excitations inside the unit cells at small values of J should give, for our spin systems, at least one intermediate plateau in field dependence of magnetization at low temperatures. The stability of this plateau against the increase of the values of J and temperature is studied using the quantum Monte-Carlo method.

Nonlocal string order parameter in the S=12 Kitaev-Heisenberg ladder

We study the spin-$\frac{1}{2}$ Kitaev-Heisenberg (KJ) model in a two-leg ladder. Without a Heisenberg interaction, the Kitaev phase in the ladder model has Majorana fermions with local Z$_2$ gauge fields, and is usually described as a disordered phase without any order parameter. Here we prove the existence of a non-local string order parameter (SOP) in the Kitaev phase which survives with a finite Heisenberg interaction. The SOP is obtained by relating the Kitaev ladder, through a non-local unitary transformation, to a one-dimensional $XY$ chain with an Ising coupling to a dangling spin at every site. This differentiates the Kitaev phases from other nearby phases including a rung singlet. Two phases with non-zero SOP corresponding to ferromagnetic and antiferromagnetic Kitaev interactions are identified. The full phase diagram of the KJ ladder is determined using exact diagonalization and density matrix renormalization group methods, which shows a striking similarity to the KJ model on a two-dimensional honeycomb lattice.

Charge density wave in a doped Kondo chain

We report the existence of the charge density wave (CDW) in the ground state of 1D Kondo lattice model at the filling of n=0.75 in the weak coupling region. The CDW is driven by the effective Coulomb repulsion mediated by the localized spins. Based on our numerical results using the density matrix renormalization group method, we show that the CDW phase appears in the paramagnetic region previously known as the Tomonaga-Luttinger liquid. The emergence of this phase serves as an example of CDW phase induced without bare repulsive interactions, and enriches the phase diagram of the 1D Kondo lattice model.

Magnetization and entanglement after a geometric quench in the XXZ chain

We investigate the dynamics of the XXZ spin chain after a geometric quench, which is realized by connecting two half-chains prepared in their ground states with zero and maximum magnetizations, respectively. The profiles of magnetization after the subsequent time evolution are studied numerically by density-matrix renormalization group methods, and a comparison to the predictions of generalized hydrodynamics yields a very good agreement. We also calculate the profiles of entanglement entropy and propose an ansatz for the noninteracting XX case, based on arguments from conformal field theory. In the general interacting case, the propagation of the entropy front is studied numerically both before and after the reflection from the chain boundaries. Finally, our results for the magnetization fluctuations indicate a leading order proportionality relation to the entanglement entropy.

Ground-state properties of the symmetric single-impurity Anderson model on a ring from density-matrix renormalization group, Hartree-Fock, and Gutzwiller theory

We analyze the ground-state energy, magnetization, magnetic susceptibility, and Kondo screening cloud of the symmetric single-impurity Anderson model (SIAM) that is characterized by the band width $W$, the impurity interaction strength $U$, and the local hybridization $V$. We compare Gutzwiller variational and magnetic Hartree-Fock results in the thermodynamic limit with numerically exact data from the Density-Matrix Renormalization Group (DMRG) method on large rings. To improve the DMRG performance, we use a canonical transformation to map the SIAM onto a chain with half the system size and open boundary conditions. We compare to Bethe-Ansatz results for the ground-state energy, magnetization, and spin susceptibility that become exact in the wide-band limit. Our detailed comparison shows that the field-theoretical description is applicable to the SIAM on a ring for a broad parameter range. Hartree-Fock theory gives an excellent ground-state energy and local moment for intermediate and strong interactions. However, it lacks spin fluctuations and thus cannot screen the impurity spin. The Gutzwiller variational energy bound becomes very poor for large interactions because it does not describe properly the charge fluctuations. Nevertheless, the Gutzwiller approach provides a qualitatively correct description of the zero-field susceptibility and the Kondo screening cloud. The DMRG provides excellent data for the ground-state energy and the magnetization for finite external fields. At strong interactions, finite-size effects make it extremely difficult to recover the exponentially large zero-field susceptibility and the mesoscopically large Kondo screening cloud.

Cavity-induced spin-orbit coupling in an interacting bosonic wire

We consider theoretically ultra-cold interacting bosonic atoms confined to a wire geometry and coupled to the field of an optical cavity. A spin-orbit coupling is induced via Raman transitions employing a cavity mode and a transverse running wave pump beam, the transition imprints a spatial dependent phase onto the atomic wavefunction. Adiabatic elimination of the cavity field leads to an effective Hamiltonian for the atomic degrees of freedom, with a self-consistency condition. We map the spin-orbit coupled bosonic wire to a bosonic ladder in a magnetic field, by discretizing the spatial dimension. Using the numerical density matrix renormalization group method, we show that in the continuum limit the dynamical stabilization of a Meissner superfluid is possible, for parameters achievable by nowadays experiments.

Numerical study of the Kondo cloud using finite-U slave bosons

In this work, using the finite-U slave boson mean-field approximation to solve the single-impurity Anderson model, the authors apply two different strategies to study the Kondo cloud, by analyzing quantities that are dependent on the distance to the magnetic impurity and then finding a universal distance scale ${\ensuremath{\xi}}_{K}$ through the collapse of the results into an universal function. The first method is based on the analysis of the local density of states of the conduction electrons (denoted as ${\ensuremath{\xi}}_{K}^{L})$, while the second relies on the analysis of spin correlations $({\ensuremath{\xi}}_{K}^{\mathrm{\ensuremath{\Sigma}}})$. Our calculations show that there is exact quantitative agreement, in the way ${\ensuremath{\xi}}_{K}$ depends on $U/\mathrm{\ensuremath{\Gamma}}$, between ${\ensuremath{\xi}}_{K}^{\mathrm{\ensuremath{\Sigma}}}$ and the results obtained through the heuristic expression ${\ensuremath{\xi}}_{K}\ensuremath{\propto}{v}_{F}/{T}_{K}$, while there is very close quantitative agreement between ${\ensuremath{\xi}}_{K}^{\mathrm{\ensuremath{\Sigma}}}$ and ${\ensuremath{\xi}}_{K}^{L}$. The use of the slave boson technique to calculate the spin correlations, which eliminates finite size effects, allowed us to study very large Kondo clouds, something that is very difficult using other techniques, like the density matrix renormalization Group method, for example. In addition, the very smooth curves obtained for the spin correlations allowed us to qualitatively identify a region in the Kondo cloud, adjacent to the impurity, that had been connected to the free orbital fixed point in previous numerical renormalization group calculations [Phys. Rev. B 84, 115120 (2011)].

Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group

AbstractThe accurate and reliable calculation of different electronic states in transition metal systems is a persistent challenge for theoretical chemistry. The widespread use of density functional theory for computing the relative energies of states with different spin in transition metal complexes not only has not discouraged, but often, owing to its limitations, has motivated the development and refinement of first‐principles wavefunction–based methods, including both single‐reference and multireference approaches. A significant boost for the latter has been the emergence of the density matrix renormalization group (DMRG) as a reliable tool in applied quantum chemistry. By enabling the use of larger active spaces than conventionally possible, DMRG has opened up areas of transition metal chemistry that were previously inaccessible to multireference approaches. The present perspective provides an overview of representative studies that make use of DMRG methods and discusses recent applications to spin‐state energetics of transition metal systems. These range from mononuclear to exchange‐coupled systems that define an important emerging field of DMRG applications. Major achievements are highlighted and potential pitfalls are identified with a view toward future methodological developments as well as extensions in the applicability of DMRG‐based approaches to problems of spin‐state energetics and exchange‐coupling in transition metal chemistry.

Bosonic integer quantum Hall state without Landau levels on a square lattice

We study an interacting two-component hard-core bosons on square lattice for which, in the presence of staggered magnetic flux, the ground state is a bosonic integer quantum Hall (BIQH) state. Using a coupled-wire bosonization approach, we analytically show this model exhibits a BIQH state at total charge half filling associated with a symmetry-protected topological phase under $U(1)$ charge conservation. These theoretical expectations are verified, using the infinite density matrix renormalization group method, by providing numerical evidences for: (i) a quantized Hall conductance $\sigma_{xy}=\pm2$, and (ii) two counter-propagating gapless edge modes. Our model is a bosonic cousin of the fermionic Haldane model and serves as an additional case of analogy between bosonic and fermionic quantum Hall states.

Phase diagrams of Majorana-Hubbard ladders

Models of interacting Majorana modes may be realized in vortex lattices in superconducting films in contact with topological insulators and may be tuned to the strong-interaction regime by adjusting the chemical potential. Extending the results on one- and two-dimensional Majorana-Hubbard models, here we determine the phase diagrams of two- and four-leg ladders using both field theory and the density-matrix renormalization group (DMRG) methods.

Dynamics of multiple atoms in one-dimensional fields

We analyze the dynamics of a set of two-level atoms coupled to the electromagnetic environment within a waveguide. This problem is often tackled by assuming a weak coupling between the atoms and the environment as well as the associated Markov approximation. We show that the accuracy of such an approximation may be more limited than in the single-atom case and also be strongly determined by the presence of collective effects produced by atom-atom interactions. To this aim, we solve the full problem with exact diagonalization and also the time-dependent density matrix renormalization group method, and compare the result to that obtained within a weak-coupling master equation and with the Dicke approximation. Finally, we study the dynamics of the entanglement within the system when considering several inter-atomic distances and atomic frequencies.

Hybrid parallel optimization of density matrix renormalization group method

Density matrix renormalization group (DMRG), as a numerical method of solving the ground state of one-dimensional strongly-correlated lattice model with very high accuracy, requires expensive computational and memory cost when applied to two- and quasi-two-dimensional problems. The number of DMRG kept states is generally very large to achieve a reliable accuracy for these applications, which results in numerous matrix and vector operations and unbearably consuming time in the absence of the proper parallelization. However, due to its sequential nature, the parallelization of DMRG algorithm is usually not straightforward. In this work, we propose a new hybrid parallelization strategy for the DMRG method. It takes advantage of the computing capability of both central processing unit (CPU) and graphics processing unit (GPU) of the computer. In order to achieve as many as DMRG kept states within a limited GPU memory, we adopt the four-block formulation of the Hamiltonian rather than the two-block formulation. The later consumes much more memories, which has been used in another pioneer work on the hybrid parallelization of the DMRG algorithm, and only a small number of DMRG kept states are available. Our parallel strategy focuses on the diagonalization of the Hamiltonian, which is the most time-consuming part of the whole DMRG procedure. A hybrid parallelization strategy of diagonalization method is implemented, in which the required data for diagonalization are distributed on both the host and GPU memory, and the data exchange between them is negligible in our data partitioning scheme. The matrix operations are also shared on both CPU and GPU when the Hamiltonian acts on a wave function, while the distribution of these operations is determined by a load balancing strategy. Taking fermionic Hubbard model for example, we examine the running performance of the hybrid parallelization strategy with different DMRG kept states and provide corresponding performance benchmark. On a 4-leg ladder, we employ the conserved quantities with <i>U</i>(1) symmetry of the model and a good-quantum number based task scheduling to further reduce the GPU memory cost. We manage to obtain a moderate speedup of the hybrid parallelization for a wide range of DMRG kept states. In our example, the ground state energy with high accuracy is obtained by the extrapolation of the results, with different numbers of states kept, and we show charge stripes which are usually experimentally observed in high-temperature superconductors. In this case, we keep 10<sup>4</sup> DMRG states and the GPU memory cost is less than 12 Gigabytes.