Density Matrix Renormalization Group Method Research Articles

Charge density wave breakdown in a heterostructure with electron-phonon coupling

Understanding the influence of vibrational degrees of freedom on transport through a heterostructure poses considerable theoretical and numerical challenges. In this work, we use the density-matrix renormalization group (DMRG) method together with local basis optimization (LBO) to study the half-filled Holstein model in the presence of a linear potential, either isolated or coupled to tight-binding leads. In both cases, we observe a decay of charge-density-wave (CDW) states at a sufficiently strong potential strength. Local basis optimization selects the most important linear combinations of local oscillator states to span the local phonon space. These states are referred to as optimal modes. We show that many of these local optimal modes are needed to capture the dynamics of the decay, that the most significant optimal mode on the initially occupied sites remains well described by a coherent-state typical for small polarons, and that those on the initially empty sites deviate from the coherent-state form. Additionally, we compute the current through the structure in the metallic regime as a function of voltage. For small voltages, we reproduce results for the Luttinger parameters. As the voltage is increased, the effect of larger electron-phonon coupling strengths becomes prominent. Further, the most significant optimal mode remains almost unchanged when going from the ground state to the current-carrying state in the metallic regime.

Time-dependent density matrix renormalization group coupled with n-mode representation potentials for the excited state radiationless decay rate: Formalism and application to azulene

We propose a method for calculating the non-radiative decay rates for polyatomic molecules including anharmonic effects of the potential energy surface (PES) in the Franck-Condon region. The method combines the n-mode representation method to construct the ab initio PES and the nearly exact time-dependent density matrix renormalization group method (TD-DMRG) to simulate quantum dynamics. In addition, in the framework of TD-DMRG, we further develop an algorithm to calculate the final-state-resolved rate coefficient which is very useful to analyze the contribution from each vibrational mode to the transition process. We use this method to study the internal conversion (IC) process of azulene after taking into account the anharmonicity of the ground state PES. The results show that even for this semi-rigid molecule, the intramode anharmonicity enhances the IC rate significantly, and after considering the two-mode coupling effect, the rate increases even further. The reason is that the anharmonicity enables the C–H vibrations to receive electronic energy while C–H vibrations do not contribute on the harmonic PES as the Huang-Rhys factor is close to 0.

Quantum phases of a frustrated spin-1 system: The 5/7 skewed ladder

The quantum phases in a spin-1 skewed ladder system formed by alternately fusing five- and seven-membered rings are studied numerically using the exact diagonalization technique up to 16 spins and using the density matrix renormalization group method for larger system sizes. The ladder has a fixed isotropic antiferromagnetic (AF) exchange interaction (${J}_{2}=1$) between the nearest-neighbor spins along the legs and a varying isotropic AF exchange interaction (${J}_{1}$) along the rungs. As a function of ${J}_{1}$, the system shows many interesting ground states (gs) which vary from different types of nonmagnetic and ferrimagnetic gs. The study of various gs properties such as spin gap, spin-spin correlations, spin density, and bond order reveal that the system has four distinct phases, namely, the AF phase at small ${J}_{1}$; the ferrimagnetic phase with gs spin ${S}_{G}=n$ for $1.44<{J}_{1}<4.74$ and with ${S}_{G}=2n$ for ${J}_{1}>5.63$, where $n$ is the number of unit cells; and a reentrant nonmagnetic phase at $4.74<{J}_{1}<5.44$. The system also shows the presence of spin current at specific ${J}_{1}$ values due to simultaneous breaking of both reflection and spin parity symmetries.

Spin liquid in twisted homobilayers of group-VI dichalcogenides

Twisted transition metal dichalcogenide (TMD) homobilayers have recently emerged as a powerful platform for studying correlated insulating states. In the strongly correlated limit, we construct an effective spin Hamiltonian on a honeycomb lattice that includes the Heisenberg interaction and nonsymmetric interactions such as a Dzyaloshinskii-Moriya interaction and a Kane-Mele coupling for the Mott-insulating phase at half-filling. For the twisted TMD homobilayers, the spin-orbit coupling in the Hubbard model, which is expected to induce the antisymmetric exchange couplings in the effective spin Hamiltonian, is a highly tunable and experimentally accessible quantity that can be tuned by an applied electric field. In this study, we investigate classical and quantum phase diagrams of the effective spin Hamiltonian using analytical and numerical methods. We show that the model exhibits a rich classical phase diagram including an antiferromagnetic (AFM) phase, a planar spiral ordered phase with high classical degeneracy, a $z$-AFM phase, a noncoplanar phase, a noncollinear phase, and a 120$^{\circ}$-AFM phase. In the quantum treatment, we calculate low-energy magnon excitation spectrum, ground state energy, and static spin structure factor using linear spin-wave theory and density matrix renormalization group methods to compose the quantum phase diagram of the effective spin Hamiltonian. Beyond the Heisenberg interaction, we find that the existence of these antisymmetric couplings is responsible for the quantum spin liquid, $z$-AFM, noncoplanar, and 120$^{\circ}$ phases. Twisted TMD homobilayers, therefore, offer rich platforms for realizing rich phases of matter such as quantum spin liquid, noncoplanar, and 120$^{\circ}$, resulting from the spin-orbit coupling.

Magnetic states of the quasi-one-dimensional iron chalcogenide Ba2FeS3

Quasi-one-dimensional iron-based ladders and chains, with the $3d$ iron electronic density $n=6$, are attracting considerable attention. Recently, a new iron chain system ${\mathrm{Ba}}_{2}{\mathrm{FeS}}_{3}$, also with $n=6$, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered $\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\downarrow}\text{\ensuremath{-}}\ensuremath{\uparrow}\text{\ensuremath{-}}\ensuremath{\downarrow}$ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard $U$ coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large $U/W$ $(W=\mathrm{bandwidth})$, the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure ${\mathrm{Ba}}_{2}{\mathrm{FeS}}_{3}$ provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals $(i)$ mid-gap states related to parity-forbidden optical states, and $(ii)$ strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

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.

Prediction of Toric Code Topological Order from Rydberg Blockade

The physical realization of Z2 topological order as encountered in the paradigmatic toric code has proven to be an elusive goal. We predict that this phase of matter can be realized in a two-dimensional array of Rydberg atoms placed on the ruby lattice, at specific values of the Rydberg blockade radius. First, we show that the blockade model—also known as a “PXP” model—realizes a monomer-dimer model on the kagome lattice with a single-site kinetic term. This model can be interpreted as a Z2 gauge theory whose dynamics is generated by monomer fluctuations. We obtain its phase diagram using the numerical density matrix renormalization group method and find a topological quantum liquid (TQL) as evidenced by multiple measures including (i) a continuous transition between two featureless phases, (ii) a topological entanglement entropy of ln2 as measured in various geometries, (iii) degenerate topological ground states, and (iv) the expected modular matrix from ground state overlap. Next, we show that the TQL persists upon including realistic, algebraically decaying van der Waals interactions V(r)∼1/r6 for a choice of lattice parameters. Moreover, we can directly access topological loop operators, including the Fredenhagen-Marcu order parameter. We show how these can be measured experimentally using a dynamic protocol, providing a “smoking gun” experimental signature of the TQL phase. Finally, we show how to trap an emergent anyon and realize different topological boundary conditions, and we discuss the implications for exploring fault-tolerant quantum memories.12 MoreReceived 24 November 2020Accepted 19 May 2021DOI:https://doi.org/10.1103/PhysRevX.11.031005Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Research AreasTopological phases of matterTopological quantum computingPhysical SystemsRydberg atoms & moleculesCondensed Matter, Materials & Applied Physics

SU(3) spin-orbit coupled fermions in an optical lattice

We propose a scheme to realize the SU(3) spin–orbit coupled three-component fermions in an one-dimensional optical lattice. The topological properties of the single-particle Hamiltonian are studied by calculating the Berry phase, winding number and edge state. We also investigate the effects of the interaction on the ground-state topology of the system, and characterize the interaction-induced topological phase transitions, using a state-of-the-art density-matrix renormalization-group numerical method. Finally, we show the typical features of the emerging quantum phases, and map out the many-body phase diagram between the interaction and the Zeeman field. Our results establish a way for exploring novel quantum physics induced by the SOC with SU(N) symmetry.

Mutual information-assisted adaptive variational quantum eigensolver

Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits are adaptively constructed by selecting and adding entanglers from a predefined pool. In this work, we propose a way to construct entangler pools with reduced size by leveraging classical algorithms. Our method uses mutual information between the qubits in classically approximated ground state to rank and screen the entanglers. The density matrix renormalization group method is employed for classical precomputation in this work. We corroborate our method numerically on small molecules. Our numerical experiments show that a reduced entangler pool with a small portion of the original entangler pool can achieve same numerical accuracy. We believe that our method paves a new way for adaptive construction of ansatz circuits for variational quantum algorithms.

Accurate simulation for finite projected entangled pair states in two dimensions

Based on the scheme of variational Monte Carlo sampling, we develop an accurate and efficient two-dimensional tensor-network algorithm to simulate quantum lattice models. We find that Monte Carlo sampling shows huge advantages in dealing with finite projected entangled pair states, which allows significantly enlarged system size and improves the accuracy of tensor network simulation. We demonstrate our method on the square-lattice antiferromagnetic Heisenberg model up to $32 \times 32$ sites, as well as a highly frustrated $J_1-J_2$ model up to $24\times 24$ sites. The results, including ground state energy and spin correlations, are in excellent agreement with those of the available quantum Monte Carlo or density matrix renormalization group methods. Therefore, our method substantially advances the calculation of 2D tensor networks for finite systems, and potentially opens a new door towards resolving many challenging strongly correlated quantum many-body problems.

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the $(\pi,0)$ magnetic ordering at half-filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard $U$ coupling, other magnetic patterns, such as $(0,\pi)$, are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half-filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intra-orbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge-density-wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

Symmetry-Protected Topological Edge Modes and Emergent Partial Time-Reversal Symmetry Breaking in Open Quantum Many-Body Systems.

Symmetry-protected topological edge modes are one of the most remarkable phenomena in topological physics. Here, we formulate and quantitatively examine the effect of a quantum bath on these topological edge modes. Using the density matrix renormalization group method, we study the ground state of a composite system of spin-1 quantum chain, where the system and the bath degrees of freedom are treated on the same footing. We focus on the dependence of these edge modes on the global and partial symmetries of system-bath coupling and on the features of the quantum bath. It is shown that the time-reversal symmetry (TRS) plays a special role for an open quantum system, where an emergent partial TRS breaking will result in a TRS-protected topological mode diffusing from the system edge into the bath, thus make it useless for quantum computation.

Effective narrow ladder model for two quantum wires on a semiconducting substrate

We present a theoretical study of two spinless fermion wires coupled to a three dimensional semiconducting substrate. We develop a mapping of wires and substrate onto a system of two coupled two-dimensional ladder lattices using a block Lanczos algorithm. We then approximate the resulting system by narrow ladder models, which can be investigated using the density-matrix renormalization group method. In the absence of any direct wire-wire hopping we find that the substrate can mediate an effective wire-wire coupling so that the wires could form an effective two-leg ladder with a Mott charge-density-wave insulating ground state for arbitrarily small nearest-neighbor repulsion. In other cases the wires remain effectively uncoupled even for strong wire-substrate hybridizations leading to the possible stabilization of the Luttinger liquid phase at finite nearest-neighbor repulsion as found previously for single wires on substrates. These investigations show that it may be difficult to determine under which conditions the physics of correlated one-dimensional electrons can be realized in arrays of atomic wires on semiconducting substrates because they seem to depend on the model (and consequently material) particulars.

Quantum phase transitions in frustrated 1D Heisenberg spin systems

A class of frustrated one-dimensional periodic Heisenberg spin systems formed either by triangular unit cells with spin 1/2 or by composite unit cells formed by two different structural units, triangles and small linear segments formed by an odd number of spin-1/2 is investigated. Based on perturbative processing and numerical calculations of the density matrix renormalization group method, the gapless character of the exact energy spectrum of excitation for these systems was found. Their instability with respect to regular (Peierls) oscillations of interactions between structural units is demonstrated. The corresponding critical exponents for the energies of the ground state are estimated numerically. For some frustrated systems, a quantum phase transition associated with the spin symmetry of the ground state, caused by frustration, has been discovered.

Fractional quantum Hall effect of Bose-Fermi mixtures

Multicomponent quantum Hall effect, under the interplay between intercomponent and intracomponent correlations, leads us to new emergent topological orders. Here, we report the theoretical discovery of fractional quantum hall effect of strongly correlated Bose-Fermi mixtures classified by the $\mathbf{K}=\begin{pmatrix} m & 1\\ 1 & n\\ \end{pmatrix}$ matrix (even $m$ for boson and odd $n$ for fermion), using topological flat band models. Utilizing the state-of-the-art exact diagonalization and density-matrix renormalization group methods, we build up the topological characterization based on three inherent aspects: (i) topological $(mn-1)$-fold ground-state degeneracy equivalent to the determinant of the $\mathbf{K}$ matrix, (ii) fractionally quantized topological Chern number matrix equivalent to the inverse of the $\mathbf{K}$ matrix, and (iii) two parallel-propagating chiral edge branches with level counting $1,2,5,10$ consistent with the conformal field theory description.

From deconfined spinons to coherent magnons in an antiferromagnetic Heisenberg chain with long range interactions

We study the nature of the excitations of an antiferromagnetic (AFM) Heisenberg chain with staggered long range interactions using the time-dependent density matrix renormalization group method and by means of a multi-spinon approximation. The chain undergoes true symmetry breaking and develops long range order, transitioning from a gapless spin liquid to a gapless ordered AFM phase. The spin dynamic structure factor shows that the emergence of Néel order can be associated to the formation of bound states of spinons that become coherent magnons. The quasiparticle band leaks out from the two-spinon continuum that is pushed up to higher energies. Our physical picture is also supported by an analysis of the behavior of the excitations in real-time.

The Role of Triplet States in the Photodissociation of a Platinum Azide Complex by a Density Matrix Renormalization Group Method.

Platinum azide complexes are appealing anticancer photochemotherapy drug candidates because they release cytotoxic azide radicals upon light irradiation. Here we present a density matrix renormalization group self-consistent field (DMRG-SCF) study of the azide photodissociation mechanism of trans,trans,trans-[Pt(N3)2(OH)2(NH3)2], including spin–orbit coupling. We find a complex interplay of singlet and triplet electronic excited states that falls into three different dissociation channels at well-separated energies. These channels can be accessed either via direct excitation into barrierless dissociative states or via intermediate doorway states from which the system undergoes non-radiative internal conversion and intersystem crossing. The high density of states, particularly of spin-mixed states, is key to aid non-radiative population transfer and enhance photodissociation along the lowest electronic excited states.

Magnetic properties of alternating Hubbard ladders

We investigate the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite, with a non-equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order, while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The Density Matrix Renormalization Group (DMRG) method is used to obtain the ground state properties, e.g. excitation gaps, charge and spin densities as well as their correlation functions at half-filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

Unveiling the phase diagram of a bond-alternating spin- 12 K−Γ chain

The key to unraveling intriguing phenomena observed in various Kitaev materials lies in understanding the interplay of Kitaev ($K$) interaction and a symmetric off-diagonal $\Gamma$ interaction. To provide insight into the challenging problems, we study the quantum phase diagram of a bond-alternating spin-$1/2$ $g_x$-$g_y$ $K$-$\Gamma$ chain by density-matrix renormalization group method where $g_x$ and $g_y$ are the bond strengths of the odd and even bonds, respectively. The phase diagram is dominated by even-Haldane ($g_x > g_y$) and odd-Haldane ($g_x < g_y$) phases where the former is topologically trivial while the latter is a symmetry-protected topological phase. Near the antiferromagnetic Kitaev limit, there are two gapped $A_x$ and $A_y$ phases characterized by distinct nonlocal string correlators. In contrast, the isotropic ferromagnetic (FM) Kitaev point serves as a multicritical point where two topological phase transitions meet. The remaining part of the phase diagram contains three symmetry-breaking magnetic phases. One is a six-fold degenerate FM$_{U_6}$ phase where all the spins are parallel to one of the $\pm \hat{x}$, $\pm \hat{y}$, and $\pm \hat{z}$ axes in a six-site spin rotated basis, while the other two have more complex spin structures with all the three spin components being finite. Existence of a rank-2 spin-nematic ordering in the latter is also discussed.