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.

Theoretical model for the magnetic structure of the tellurite sulfates Na2Cu5(TeO3)(SO4)3(OH)4 and K2Cu5(TeO3)(SO4)3(OH)4

A theoretical model for two new tellurite-sulfates, namely Na$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$(OH)$_4$ and K$_2$Cu$_5$(TeO$_3$)(SO$_4$)$_3$ (OH)$_4$ is determined to be compatible with ab-initio calculations. The results obtained in this work show that some previous speculations in the literature about the couplings are correct, obtaining a model with a mixture of ferromagnetic and antiferromagnetic couplings. We use a combination of numerical techniques to study the magnetic properties of the model. Our numerical calculations based on the density-matrix renormalization group method reveal that the system presents Ising-like magnetization plateaux at rational values of the saturation magnetization.

Tuning the Topological θ -Angle in Cold-Atom Quantum Simulators of Gauge Theories

The topological θ-angle in gauge theories engenders a series of fundamental phenomena, including violations of charge-parity (CP) symmetry, dynamical topological transitions, and confinement-deconfinement transitions. At the same time, it poses major challenges for theoretical studies, as it implies a sign problem in numerical simulations. Analog quantum simulators open the promising prospect of treating quantum many-body systems with such topological terms, but, contrary to their digital counterparts, they have not yet demonstrated the capacity to control the θ-angle. Here, we demonstrate how a tunable topological θ-term can be added to a prototype theory with U(1) gauge symmetry, a discretized version of quantum electrodynamics in one spatial dimension. As we show, the model can be realized experimentally in a single-species Bose-Hubbard model in an optical superlattice with three different spatial periods, thus requiring only standard experimental resources. Through numerical calculations obtained from the time-dependent density-matrix renormalization group method and exact diagonalization, we benchmark the model system, and illustrate how salient effects due to the θ-term can be observed. These include charge confinement, the weakening of quantum many-body scarring, as well as the disappearance of Coleman’s phase transition due to explicit breaking of CP symmetry. This work opens the door towards studying the rich physics of topological gauge-theory terms in large-scale cold-atom quantum simulators.4 MoreReceived 15 April 2022Revised 19 September 2022Accepted 26 September 2022DOI:https://doi.org/10.1103/PRXQuantum.3.040316Published 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 AreasColor confinementColor deconfinementConfinementQuantum simulationPhysical Systems1-dimensional systemsBose gasesTechniquesBose-Hubbard modelDensity matrix renormalization groupExact diagonalizationGauge symmetriesLattice gauge theoryPerturbation theoryAtomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification.

We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem (FCI-FRI). Unlike previous excited-state quantum Monte Carlo methods, our approach, which is based on an asymmetric variant of subspace iteration, avoids the use of dot products of random vectors and instead relies upon trial vectors to maintain orthogonality and estimate eigenvalues. By leveraging recent advances, we apply our method to calculate ground- and excited-state energies of challenging molecular systems in large active spaces, including the carbon dimer with 8 electrons in 108 orbitals (8e,108o), an oxo-Mn(salen) transition metal complex (28e,28o), ozone (18e,87o), and butadiene (22e,82o). In the majority of these test cases, our approach yields total excited-state energies that agree with those from state-of-the-art methods─including heat-bath CI, the density matrix renormalization group approach, and FCIQMC─to within sub-milliHartree accuracy. In all cases, estimated excitation energies agree to within about 0.1 eV.

Formation of spin and charge ordering in the extended Hubbard model during a finite-time quantum quench

We investigate the formation of charge and spin ordering by starting from a non-interacting state and studying how it evolves in time under a Hamiltonian with finite electronic interactions. We consider the one-dimensional, half-filled extended Hubbard model, which we solve within time-dependent density matrix renormalization group. By employing linear finite-time quenches in the onsite and nearest-neighbor interactions, we find the existence of impulse, intermediate, and adiabatic regimes of time evolution. For the quenches we analyze, we observe that the adiabatic regime is reached with distinct ramping time scales depending on whether the charge density wave (CDW) or the spin density wave (SDW) is formed. The former needs to be slower than the latter to prevent entangled excited states from being accessed during the quench. More interestingly, in the intermediate regime, we observe an enhancement of the entanglement entropy with respect to its initial value, which precedes the formation of the CDW ordering; a similar enhancement is not seen in the quench towards SDW. Our findings also show that the breaking of the system integrability, by turning on the nearest-neighbor interactions, does not give rise to significant changes in the non-equilibrium behavior within the adiabatic approximation.

Root- N Krylov-space correction vectors for spectral functions with the density matrix renormalization group

We propose a method to compute spectral functions of generic Hamiltonians using the density matrix renormalization group (DMRG) algorithm directly in the frequency domain, based on a modified Krylov space decomposition to compute the correction-vectors. Our approach entails the calculation of the root-N (N=2 is the standard square root) of the Hamiltonian propagator using Krylov space decomposition, and repeating this procedure N times to obtain the actual correction-vector. We show that our method greatly alleviates the burden of keeping a large bond dimension at large target frequencies, a problem found with conventional correction-vector DMRG, while achieving better computational performance at large N. We apply our method to spin and charge spectral functions of t-J and Hubbard models in the challenging two-leg ladder geometry, and provide evidence that the root-N approach reaches a much improved resolution compared to conventional correction-vector.

Interaction-driven quantum anomalous Hall insulator in a Dirac semimetal

The interaction-driven quantum anomalous Hall (QAH) insulator has been sought for a long time in a Dirac semimetal with linear band touching points at the Fermi level. By combining exact diagonalization, density matrix renormalization group, and analytical methods, we study a spinless fermion system on the checkerboard lattice with two fold rotational symmetry, which realizes two Dirac band touching points in the absence of interaction. At weak coupling, the Dirac semimetal is stable. At a finite density-density repulsive interaction, we analyze possible symmetry broken states, and find that an QAH state is stabilized when the interaction strength exceeds the energy scale controlling the separation between the Dirac points. Through numerical simulations, we verify the existence of the QAH phase with spontaneous time-reversal symmetry breaking and quantized Chern number $C = 1$.

Mixed-Precision Implementation of the Density Matrix Renormalization Group.

The mixed-precision optimization is an effective emerging technique for quantum chemistry methods to obtain better computational performance and maintain the chemical accuracy. Here, we developed a two-level mixed-precision implementation for the density matrix renormalization group (DMRG) method. This implementation is based on the idea that the DMRG process is an iterative process. Therefore, the first several iteration steps can be executed in single precision. A feasible single-precision DMRG may generate moderate accuracy, and when a few double-precision cleanup sweeps are added, the double-precision accuracy will be recovered. In the double-precision sweeps, we developed a mixed-precision diagonalization method that can run the most time-consuming step in single precision and maintain the double-precision accuracy. By combining these two mixed-precision schemes, we implemented our mixed-precision DMRG method. The benchmark result shows that our mixed-precision implementation achieved a good performance. A speed-up of up to 2.31 is achieved, and the accuracy is preserved within 0.01 kcal/mol.

Tensor-network approaches to counting statistics for the current in a boundary-driven diffusive system

We apply tensor networks to counting statistics for the stochastic particle transport in an out-of-equilibrium diffusive system. This system is composed of a one-dimensional channel in contact with two particle reservoirs at the ends. Two tensor-network algorithms, namely, density matrix renormalization group and time evolving block decimation, are respectively implemented. The cumulant generating function for the current is numerically calculated and then compared with the analytical solution. Excellent agreement is found, manifesting the validity of these approaches in such an application. Moreover, the fluctuation theorem for the current is shown to hold.

Fermionic interpretation of the quantum phase transition in XXZ magnets

Quantum phase transitions in quantum magnets constitute an important field that has attracted great interests. Although a variety of analytic and numerical methods have been introduced in this direction, faithful fermionic descriptions are still desired because they can transform the spin models to a form tractable by conventional many-body techniques, yielding more transparent physical pictures. We generalize the Chern-Simons fermionization approach and apply it to the XXZ quantum magnets. After fermionzation, the Ising interaction of the XXZ spin model leads to a fermion-fermion interaction. We show that the additional fermion-fermion interaction generates an interesting phase transition between two fermionic ordered states, i.e., the Chern-Simons superconductor and the Chern-Simons exciton insulator. We also demonstrate that this transition in the fermionic language essentially describes the quantum phase transition between the planar and out-of-plane N\'eel orders in the spin picture. The fermionic mean-field theory further leads to a nonlinear $\ensuremath{\sigma}$ model that describes the quantum phase transition, which is further supported by our density matrix renormalization group calculations in the original spin model. Our work introduces a fermionic interpretation of quantum phase transitions and advances the existing knowledge of quantum magnets.

Low-lying excited states of Diphenylpolyenes and its derivatives in singlet fission: A Density Matrix Renormalization Group study

Singlet fission (SF) is a promising mechanism by which the power conversion efficiency (PCE) of the solar cells can be increased. α, ω-Diphenylpolyenes are known to draw research attention due to their fascinating optical and photophysical properties. The low-lying excited states of 1,6-diphenyl-1,3,5-hexatriene (DPH), 1,8-diphenyl-1,3,5,7-octatetraene (DPO), 1,10-diphenyl-1,3,5,7-decapentaene (DPD) molecules and their derivatives are calculated within Pariser–Parr–Pople(PPP) model Hamiltonian implementing Density Matrix Renormalization Group (DMRG) technique. The calculations reveal that all three molecules are promising candidates for SF mechanism. Excited state energies in singlet subspace have been calculated for 1,6-diphenyl-1,3,5-hexatriene (DPH) comprising 18 carbon atoms within exact diagonalization method which are in excellent agreement with results obtained in DMRG technique. Moreover, calculations on α, ω-diphenyl-μ, ν-dicyano oligoenes (DPDCs) show with increasing chain length, these derivatives support endoergic to isoergic SF

Gapless symmetry-protected topological phase of quantum antiferromagnets on anisotropic triangular strip

We study a three-leg spin-1/2 ladder with geometrically frustrated interleg interactions. We call this model an anisotropic triangular-strip (ATS) model. We numerically and field-theoretically show that its ground state belongs to a gapless symmetry-protected topological (SPT) phase. The numerical approach is based on density-matrix renormalization group analyses of the entanglement entropy and the entanglement spectrum. Whereas the entanglement entropy exhibits a critical behavior, the entanglement spectrum is nontrivially degenerate. These entanglement properties imply that the ground state is a gapless topological phase. We investigate the ATS model using a quantum field theory to support the numerical findings. When the frustrated interchain interaction is deemed a perturbation acting on the three spin chains, the frustrated interchain interaction almost isolates the second chain from the other two chains. However, at the same time, the second chain mediates a ferromagnetic interaction between the first and third chains. Therefore, the ground state of the ATS model is a gapless Tomonaga-Luttinger liquid weakly coupled to a spin-1 Haldane chain with irrelevant interactions. Last but not least, we show that the gapless SPT phase of the ATS model is a symmetry-protected critical phase. We point out that the symmetry protection of criticality is essential in characterization of the gapless SPT phase.

Entanglement and quantum correlations in the XX spin-1/2 honeycomb lattice

The ground state phase diagram of the dimerized spin-1/2 XX honeycomb model in presence of a transverse magnetic field (TF) is known. With the absence of the magnetic field, two quantum phases, namely, the Néel and the dimerized phases have been identified. Moreover, canted Néel and the paramagnetic (PM) phases also emerge by applying the magnetic field. In this paper, using two powerful numerical exact techniques, Lanczos exact diagonalization, and Density matrix renormalization group (DMRG) methods, we study this model by focusing on the quantum correlations, the concurrence, and the quantum discord (QD) among nearest-neighbor spins. We show that the quantum correlations can capture the position of the quantum critical points in the whole range of the ground state phase diagram consistent with previous results. Although the concurrence and the QD are short-range, informative about long-ranged critical correlations. In addition, we address a ”magnetic-entanglement” behavior that starts from an entangled field around the saturation field.

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio density matrix renormalization group.

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. We analyze two approaches to the problem: the one-step approach, where both effects are treated simultaneously, and the two-step state interaction approach. We report an implementation of the ab initio density matrix renormalization group with a one-step treatment of the SOC effect, which can be compared to prior two-step treatments on an equal footing. Using a dysprosium octahedral complex and bridged dimer as benchmark systems, we identify characteristics of problems where the one-step approach is beneficial for obtaining the low-energy spectrum.

Fidelity susceptibility as a diagnostic of the commensurate-incommensurate transition: A revisit of the programmable Rydberg chain

In recent years, programmable Rydberg-atom arrays have been widely used to simulate new quantum phases and phase transitions, generating great interest among theorists and experimentalists. Based on the large-scale density matrix renormalization group method, the ground-state phase diagram of one-dimensional Rydberg chains is investigated with fidelity susceptibility as an efficient diagnostic method. We find that the competition between Rydberg blockade and external detuning produces unconventional phases and phase transitions. As the Rydberg blockade radius increases, the phase transition between disordered and density-wave ordered phases changes from the standard Potts universality class to an unconventional chiral one. As the radius increases further (above Potts point but still close to the tip of the lobe), a very narrow intermediate floating-phase region begins to appear. A concise physical picture is also provided to illustrate the numerical results. Compared with previous studies, this work brings more evidence for commensurate-incommensurate quantum phase transitions in programmable quantum simulators from the perspective of quantum information, showing that fidelity susceptibility can be used to study such phase transitions.

Tunable stripe order and weak superconductivity in the Moiré Hubbard model

The moir\'e Hubbard model describes correlations in certain homobilayer twisted transition metal dichalcogenides. Using exact diagonalization and density matrix renormalization group methods, we find magnetic Mott insulating and metallic phases, which, upon doping exhibit intertwined charge and spin ordering and, in some regimes, pair binding of holes. The phases are highly tunable via an interlayer potential difference. Remarkably, the hole binding energy is found to be highly tunable revealing an experimentally accessible regime where holes become attractive. In this attractive regime, we study the superconducting correlation function and point out the possibility of weak superconductivity.

Resonant superfluidity in the Rabi-coupled spin-dependent Fermi-Hubbard model

We investigate the ground-state phase diagram of the one-dimensional attractive Fermi-Hubbard model with spin-dependent hoppings and an on-site Rabi coupling using the density matrix renormalization group method. In particular, we show that even in the limit of one component being immobile the pair superfluidity can be resonantly enhanced when the Rabi coupling is on the order of the interaction strength just before the system starts to strongly polarize. We derive an effective spin-1/2 XXZ model in order to understand the ground-state properties in the strong attraction limit.

Fragmented Cooper Pair Condensation in Striped Superconductors.

Condensation of bosons in Bose-Einstein condensates or Cooper pairs in superconductors refers to a macroscopic occupation of a few single- or two-particle states. A condensate is called "fragmented" if not a single, but multiple states are macroscopically occupied. While fragmentation is known to occur in particular Bose-Einstein condensates, we propose that fragmentation naturally takes place in striped superconductors. To this end, we investigate the nature of the superconducting ground state realized in the two-dimensional t-t^{'}-J model. In the presence of charge density modulations, the condensate is shown to be fragmented and composed of partial condensates located on the stripes. The fragments of the condensates hybridize to form an extended macroscopic wave function across the system. The results are obtained from evaluating the singlet-pairing two-particle density matrix of the ground state on finite cylinders computed via the density matrix renormalization group method. Our results shed light on the intricate relation between stripe order and superconductivity in systems of strongly correlated electrons.

One-particle entanglement for one-dimensional spinless fermions after an interaction quantum quench

Particle entanglement provides information on quantum correlations in systems of indistinguishable particles. Here, we study the one particle entanglement entropy for an integrable model of spinless, interacting fermions both at equilibrium and after an interaction quantum quench. Using both large scale exact diagonalization and time dependent density matrix renormalization group calculations, we numerically compute the one body reduced density matrix for the J-V model, as well as its post-quench dynamics. We include an analysis of the fermionic momentum distribution, showcasing its time evolution after a quantum quench. Our numerical results, extrapolated to the thermodynamic limit, can be compared with field theoretic bosonization in the Tomonaga-Luttinger liquid regime. Excellent agreement is obtained using an interaction cutoff that can be determined uniquely in the ground state.

Spatial spin-spin correlations of the single-impurity Anderson model with a ferromagnetic bath

We investigate the interplay between the Kondo effect and the ferromagnetism by an one dimension Anderson impurity model with a spin partially polarized bath, using the projective truncation approximation under Lacroix basis.The equal-time spatial spin-spin correlation function (SSCF) is calculated. For the case of spin-unpolarized conduction electrons, it agrees qualitatively with the results from density matrix renormalization group (DMRG). For system with partially spin-polarized conduction electrons, an oscillation in the envelope of SSCF emerges due to the beating of two Friedel oscillations associated to two spin-split Fermi surfaces of conduction electrons. The period is proportional to the inverse of magnetic field $h$. A fitting formula is proposed to perfectly fits the numerical results of SSCF in both the short- and long-range regions. For large enough bath spin polarization, a bump appears in the curve of the integrated SSCF. It marks the boundary between the suppressed Kondo cloud and the polarized bath sites.