Density Matrix Renormalization Group Calculations Research Articles

Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods.

We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in the Holstein model. This is a paradigmatic model in condensed matter theory incorporating a local coupling of electrons to Einstein phonons. For the two-site and three-site Holstein model, we discuss the exact and quantum-chemistry methods in terms of the Born-Huang formalism, covering different initial states, which either start on a single Born-Oppenheimer surface, or with the electron localized to a single site. For extended systems with up to 51 sites, we address both the physics of single Holstein polarons and the dynamics of charge-density waves at finite electron densities. For these extended systems, we compare the quantum-chemistry methods to exact dynamics obtained from time-dependent density matrix renormalization group calculations with local basis optimization (DMRG-LBO). We observe that the multitrajectory Ehrenfest method, in general, only captures the ultrashort time dynamics accurately. In contrast, the surface-hopping method with suitable corrections provides a much better description of the long-time behavior but struggles with the short-time description of coherences between different Born-Oppenheimer states. We show that the multiconfigurational Ehrenfest method yields a significant improvement over the multitrajectory Ehrenfest method and can be converged to the exact results in small systems with moderate computational efforts. We further observe that for extended systems, this convergence is slower with respect to the number of configurations. Our benchmark study demonstrates that DMRG-LBO is a useful tool for assessing the quality of the quantum-chemistry methods.

Spin-Peierls transition of J1−J2 and extended models with ferromagnetic J1 : Sublattice dimerization and thermodynamics of zigzag chains in β−TeVO4

The spin$-1/2$ chain with ferromagnetic exchange $J_1 < 0$ between first neighbors and antiferromagnetic $J_2 > 0$ between second neighbors supports two spin-Peierls (SP) instabilities depending on the frustration $\alpha = J_2/\vert J_1\vert$. Instead of chain dimerization with two spins per unit cell, $J_1-J_2$ models with $\alpha > 0.65$ and linear spin-phonon coupling are unconditionally unstable to sublattice dimerization with four spins per unit cell. Unequal $J_1$ to neighbors to the right and left extends the model to gapped ($\gamma > 0$) chains with conditional SP transitions at $T_{SP}$ to dimerized sublattices and a weaker specific heat $C(T)$ anomaly. The spin susceptibility $\chi(T)$ and $C(T)$ are obtained in the thermodynamic limit by a combination of exact diagonalization of small systems with $\alpha > 0.65$ and density matrix renormalization group (DMRG) calculations of systems up to $N \sim 100$ spins. Both $J_1-J_2$ and $\gamma > 0$ models account quantitatively for $\chi(T)$ and $C(T)$ in the paramagnetic phase of $\beta$-TeVO$_{4}$ for $T > 8$ K, but lower $T$ indicates a gapped chain instead of a $J_1-J_2$ model as previously thought. The same parameters and $T_{SP} = 4.6$ K generate a $C(T)/T$ anomaly that reproduces the anomaly at the $4.6$ K transition of $\beta$-TeVO$_{4}$, but not the weak $\chi(T)$ signature.

Spinless fermions in a Z2 gauge theory on a triangular ladder

A study of spinless matter fermions coupled to a constrained ${\mathbb{Z}}_{2}$ lattice gauge theory on a triangular ladder is presented. The triangular unit cell and the ladder geometry strongly modify the physics, as compared with a previous analysis on the square lattice. In the static case, the even and odd gauge theories for the empty and filled ladder are identical. The gauge field dynamics due to the electric coupling is drastically influenced by the absence of periodic boundary conditions, rendering the deconfinement-confinement process a crossover in general and a quantum phase transition (QPT) only for decorated couplings. At finite doping and in the static case, a staggered flux insulator at half-filling and vanishing magnetic energy competes with a uniform flux metal at elevated magnetic energy. As for the square lattice, a single QPT into a confined fermionic dimer gas is found vs electric coupling. Dimer resonances in the confined phase are, however, a second-order process only, likely reducing the tendency to phase separate for large magnetic energy. The results obtained employ a mapping to a pure spin model of ${\mathbb{Z}}_{2}$ gauge-invariant moments, adapted from the square lattice, and density matrix renormalization group calculations thereof for numerical purposes. Global scans of the quantum phases in the intermediate coupling regime are provided.

Edge Z3 parafermions in fermionic lattices

Parafermions modes are non-Abelian anyons which were introduced as $\mathbb{Z}_N$ generalizations of $\mathbb{Z}_2$ Majorana states. In particular, $\mathbb{Z}_3$ parafermions can be used to produce Fibonacci anyons, laying a path towards universal topological quantum computation. Due to their fractional nature, much of theoretical work on $\mathbb{Z}_3$ parafermions has relied on bosonization methods or parafermionic quasi-particles. In this work, we introduce a representation of $\mathbb{Z}_3$ parafermions in terms of purely fermionic models operators in the t-J regime. We establish the equivalency of a family of lattice fermionic models written in the $t-J$ model basis with a Kitaev-like chain supporting free $\mathbb{Z}_3$ parafermonic modes at its ends. By using density matrix renormalization group calculations, we are able to characterize the topological phase transition and study the effect of local operators (doping and magnetic fields) on the spatial localization of the parafermionic modes and their stability. Moreover, we discuss the necessary ingredients towards realizing $\mathbb{Z}_3$ parafermions in strongly interacting electronic systems.

High-pressure inelastic neutron scattering study of the anisotropic S=1 spin chain [Ni(HF2)(3−Clpyradine)4]BF4

[Ni(HF$_2$)(3-Clpyradine)$_4$]BF$_4$ (NBCT) is a one-dimensional (1-D), $S=1$ spin chain material that shows no long-range magnetic order down to thermometer temperatures of 0.1 K. Previous ambient pressure inelastic neutron scattering experiments identified NBCT to be in the large-$D$ quantum paramagnetic phase of the $D/J$ phase diagram, where $D$ is the axial single-ion anisotropy and $J$ is the intrachain superexchange. Here, we extend the previous experiments to be at a hydrostatic pressure of 0.9 GPa. By comparing to density matrix renormalization group calculations, we find $D/J$ increases from 1.5 to 3.2 as pressure increases from 0 GPa to 0.9 GPa, which pushes the system further into the large-$D$ phase.

Coexistence of non-Abelian chiral spin liquid and magnetic order in a spin-1 antiferromagnet

We study the ground-state properties of a spin-1 Heisenberg model on a square lattice with the first- and second-nearest-neighbor antiferromagnetic couplings $J_1$ and $J_2$ and a three-spin scalar chirality term $J_\chi$. Using the density matrix renormalization group calculation, we map out a global phase diagram including various magnetic order phases and an emergent quantum spin liquid phase. The nature of the spin liquid is identified as a bosonic non-Abelian Moore-Read state from the fingerprint of the entanglement spectra and identification of a full set of topological sectors. We further unveil a stripe magnetic order coexisting with this spin liquid. Our results not only establish a rare example of non-Abelian spin liquids in simple spin systems but also demonstrate the coexistence of fractionalized excitations and magnetic order beyond mean-field descriptions.

Two-Hole Ground State: Dichotomy in Pairing Symmetry

A single-hole ground state Ansatz for the two-dimensional t-J model has been recently studied by the variational Monte Carlo (VMC) method. Such a doped hole behaves like a "twisted" non-Landau quasiparticle characterized by an emergent quantum number in agreement with exact numerics. In this work, we further investigate the ground state of two holes by VMC. It is found that the two holes strongly attract each other to form a pairing state with a new quantum number the same as obtained by the numerical exact diagonalization and density matrix renormalization group (DMRG) calculations. A unique feature of this pairing state is a dichotomy in the pairing symmetry, i.e., a d-wave in terms of the electron c operators and an s-wave in terms of the new quasiparticles, as explicitly illustrated in the ground state wave function. A similar VMC study of a two-hole wave function for the t-J two-leg ladder also yields a good agreement with the DMRG result. We demonstrate that the pairing mechanism responsible for the strong binding here is not due to the long-range antiferromagnetic order nor the resonating-valence-bound pairing in the spin background but is the consequence of the quantum phase-strings created by the hopping of holes. The resulting spin-current pattern mediating the pairing force is explicitly illustrated in the VMC calculation. Physical implications to superconductivity at finite doping are also discussed.

Spin-Holstein Models in Trapped-Ion Systems.

In this work, we highlight how trapped-ion quantum systems can be used to study generalized Holstein models, and benchmark expensive numerical calculations. We study a particular spin-Holstein model that can be implemented with arrays of ions confined by individual microtraps, and that is closely related to the Holstein model of condensed matter physics, used to describe electron-phonon interactions. In contrast to earlier proposals, we focus on simulating many-electron systems and inspect the competition between charge-density wave order, fermion pairing, and phase separation. In our numerical study, we employ a combination of complementary approaches, based on non-Gaussian variational ansatz states and matrix product states, respectively. We demonstrate that this hybrid approach outperforms standard density-matrix renormalization group calculations.

Chern-number matrix of the non-Abelian spin-singlet fractional quantum Hall effect

While the internal structure of Abelian topological order is well understood, how to characterize the non-Abelian topological order is an outstanding issue. We propose a distinctive scheme based on the many-body Chern number matrix to characterize non-Abelian multicomponent fractional quantum Hall states. As a concrete example, we study the many-body ground state of two-component bosons at the filling faction $\nu=4/3$ in topological flat band models. Utilizing density-matrix renormalization group and exact diagonalization calculations, we demonstrate the emergence of non-Abelian spin-singlet fractional quantum Hall effect under three-body interaction, whose topological nature is classified by six-fold degenerate ground states and a fractionally quantized Chern number matrix.

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in ``stripes.'' The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a ``$\ensuremath{\pi}$ phase shift.'' Many of the spin-charge patterns, including the $\ensuremath{\pi}$ phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. We introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear $\ensuremath{\pi}$ phase.

Topological Lifshitz transitions, orbital currents, and interactions in low-dimensional Fermi gases in synthetic gauge fields

Low-dimensional systems of interacting fermions in a synthetic gauge field have been experimentally realized using two-component ultra-cold Fermi gases in optical lattices. Using a two-leg ladder model that is relevant to these experiments, we have studied the signatures of topological Lifshitz transitions and the effects of the inter-species interaction U on the gauge-invariant orbital current in the regime of large intra-leg hopping Ω. Focusing on non-insulating regimes, we have carried out numerically exact density-matrix renormalization-group (DMRG) calculations to compute the orbital current at fixed particle number as a function of the interaction strength and the synthetic gauge flux per plaquette. Signatures of topological Lifshitz transitions where the number Fermi points changes are found to persist even in the presence of very strong repulsive interactions. This numerical observation suggests that the orbital current can be computed from an appropriately renormalized mean-field band structure, which is also described here. Quantitative agreement between the mean-field and the DMRG results in the intermediate interaction regime where U ≲ Ω is demonstrated. We also have observed that interactions can change the sign of the current susceptibility at zero field and induce Lifshitz transitions between two metallic phases, which is also captured by the mean-field theory. Correlation effects beyond mean-field theory in the oscillations of the local inter-leg current are also reported. We argue that the observed robustness against interactions makes the orbital current a good indicator of the topological Lifshitz transitions.

Density matrix renormalization group approach to the low temperature thermodynamics of correlated 1D fermionic models

The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations that target the lowest hundreds of states {E(N)} at system size N instead of the ground state. Progressively larger N reaches T<0.05t in correlated models with electron transfer t between first neighbors and bandwidth 4t. The size dependence of the many-fermion basis is explicitly included for arbitrary interactions by scaling the partition function. The remaining size dependence is then entirely due to the energy spectrum {E(N)} of the model. The ED/DMRG method is applied to Hubbard and extended Hubbard models, both gapped and gapless, with Ne=N or N/2 electrons and is validated against exact results for the magnetic susceptibility χ(T) and entropy S(T) per site. Some limitations of the method are noted. Special attention is given to the bond-order-wave phase of the extended Hubbard model with competing interactions and low T thermodynamics sensitive to small gaps.

Quantum phases of two-dimensional Z2 gauge theory coupled to single-component fermion matter

We investigate the rich quantum phase diagram of Wegner's theory of discrete Ising gauge fields interacting with $U(1)$ symmetric single-component fermion matter hopping on a two-dimensional square lattice. In particular limits the model reduces to (i) pure $\mathbb{Z}_2$ even and odd gauge theories, (ii) free fermions in a static background of deconfined $\mathbb{Z}_2$ gauge fields, (iii) the kinetic Rokhsar-Kivelson quantum dimer model at a generic dimer filling. We develop a local transformation that maps the lattice gauge theory onto a model of $\mathbb{Z}_2$ gauge-invariant spin $1/2$ degrees of freedom. Using the mapping, we perform numerical density matrix renormalization group calculations that corroborate our understanding of the limits identified above. Moreover, in the absence of the magnetic plaquette term, we reveal signatures of topologically ordered Dirac semimetal and staggered Mott insulator phases at half-filling. At strong coupling, the lattice gauge theory displays fracton phenomenology with isolated fermions being completely frozen and dimers exhibiting restricted mobility. In that limit, we predict that in the ground state dimers form compact clusters, whose hopping is suppressed exponentially in their size. We determine the band structure of the smallest clusters numerically using exact diagonalization. The rich phenomenology discussed in this paper can be probed in analog and digital quantum simulators of discrete gauge theories and in Kitaev spin-orbital liquids.

Multimagnon dynamics and thermalization in the S=1 easy-axis ferromagnetic chain

Quasiparticles are physically motivated mathematical constructs for simplifying the seemingly complicated many-body description of solids. A complete understanding of their dynamics and the nature of the effective interactions between them provides rich information on real material properties at the microscopic level. In this work, we explore the dynamics and interactions of magnon quasiparticles in a ferromagnetic spin-1 Heisenberg chain with easy-axis onsite anisotropy, a model relevant for the explanation of recent terahertz optics experiments on NiNb$_2$O$_6$ [P. Chauhan et al., Phys. Rev. Lett. 124, 037203 (2020)],and nonequilibrium dynamics in ultracold atomic settings [W.C. Chung et al., Phys. Rev. Lett. 126, 163203 (2021)]. We build a picture for the properties of clouds of a few magnons with the help of exact diagonalization and density matrix renormalization group calculations supported by physically motivated Jastrow wavefunctions. We show how the binding energy of magnons effectively reduces with their number and explain how this energy scale is of direct relevance for dynamical magnetic susceptibility measurements. This understanding is used to make predictions for ultracold-atomic platforms which are ideally suited to study the thermalization of multimagnon states. We simulate the nonequilibrium dynamics of these chains using the matrix product state based time-evolution block decimation algorithm and explore the dependence of revivals and thermalization on magnon density and easy-axis onsite anisotropy (which controls the strength of effective magnon interactions). We observe behaviors akin to those reported for many-body quantum scars which we explain with an analytic approximation that is accurate in the limit of small anisotropy.

Bilinear-biquadratic spin-1 model in the Haldane and dimerized phases

We study the low-lying spectrum of the bilinear-biquadratic Heisenberg model in the dimerized and Haldane phases using a tensor renormalization method. At the critical point $\ensuremath{\theta}=\ensuremath{-}\ensuremath{\pi}/4$, the finite-size spectrum predicted by the Wess-Zumino-Witten (WZW) model can only partly be confirmed. We find a singlet-singlet gap which does not fit into the WZW systematics. The results obtained are compared to Bethe ansatz, exact diagonalization, and density-matrix renormalization group calculations for specific parameters.

Optical selection rules of the magnetic excitation in the S=12 one-dimensional Ising-like antiferromagnet BaCo2V2O8

In this study, we clarify the selection rules of optical transitions from the ground state to the magnetic excited states in the quasi-one-dimensional quantum Ising-like antiferromagnet ${\mathrm{BaCo}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}$ with spin $S=\frac{1}{2}$ using the high-field electron spin resonance measurement with illuminating polarized electromagnetic waves. We demonstrate that the unconventional magnetic excitation via the pair creation of quasipaticles at wave numbers ${q}_{z}$ = $\ensuremath{\pi}/2$ and $\ensuremath{\pi}$ in the field-induced quantum critical state can couple with both oscillating magnetic and electric fields. Our density matrix renormalization group calculations indicate that the observed selection rules can be explained by two- and four-fold periodical spin interactions, originating from the screw chain structure in ${\mathrm{BaCo}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}$, in addition to the magnetoelectric coupling between spins and electric dipoles.

Quantum Proton Effects from Density Matrix Renormalization Group Calculations.

We recently introduced [J. Chem. Phys. 2020, 152, 204103] the nuclear-electronic all-particle density matrix renormalization group (NEAP-DMRG) method to solve the molecular Schrödinger equation, based on a stochastically optimized orbital basis, without invoking the Born-Oppenheimer approximation. In this work, we combine the DMRG method with the nuclear-electronic Hartree-Fock (NEHF-DMRG) approach, treating nuclei and electrons on the same footing. Inter- and intraspecies correlations are described within the DMRG method without truncating the excitation degree of the full configuration interaction wave function. We extend the concept of orbital entanglement and mutual information to nuclear-electronic wave functions and demonstrate that they are reliable metrics to detect strong correlation effects. We apply the NEHF-DMRG method to the HeHHe+ molecular ion, to obtain accurate proton densities, ground-state total energies, and vibrational transition frequencies by comparison with state-of-the-art data obtained with grid-based approaches and modern configuration interaction methods. For HCN, we improve on the accuracy of the latter approaches with respect to both the ground-state absolute energy and proton density, which is a major challenge for multireference nuclear-electronic state-of-the-art methods.

Fragility of the nematic spin liquid induced by diagonal couplings in the square-lattice SU(3) model

We present a large-scale density matrix renormalization group (DMRG) study of the spin-$1$ SU(3) bilinear-biquadratic model on the square lattice, which was suggested to host a nematic spin liquid state in recent DMRG calculations. We report that this spin liquid appears to strongly compete with a three-sublattice magnetic order. To further study the competition between the two states, and the reason of the emergent nematic spin liquid, we included an additional next-nearest-neighbor SU(3) symmetric interactions along one of the two plaquette diagonal directions. This allows to tune the square-lattice model to the triangular-lattice model. By computing spin correlation functions and various order parameters, we find that the three-sublattice order may develop at infinitesimal additional new coupling, at least within the precision of our study. Compared with the previous findings that the nematic spin liquid is stable in extended parameter regions with additional couplings that respect the lattice symmetries of the square lattice, we argue that here the diagonal couplings, which frustrate the bipartite-lattice structure, rapidly suppress the two-sublattice fluctuations and the three-sublattice order thus wins. This numerical result is consistent with the conjecture that the nematic spin liquid emerges from the competition between two- and three-sublattice fluctuations.

Towards a topological quantum chemistry description of correlated systems: The case of the Hubbard diamond chain

The recently introduced topological quantum chemistry (TQC) framework has provided a description of universal topological properties of all possible band insulators in all space groups based on crystalline unitary symmetries and time reversal. While this formalism filled the gap between the mathematical classification and the practical diagnosis of topological materials, an obvious limitation is that it only applies to weakly interacting systems-which can be described within band theory. It is an open question to which extent this formalism can be generalized to correlated systems that can exhibit symmetry protected topological phases which are not adiabatically connected to any band insulator. In this work we address the many facettes of this question by considering the specific example of a Hubbard diamond chain. This model features a Mott insulator, a trivial insulating phase and an obstructed atomic limit phase. Here we discuss the nature of the Mott insulator and determine the phase diagram and topology of the interacting model with infinite density matrix renormalization group calculations, variational Monte Carlo simulations and with many-body topological invariants. We then proceed by considering a generalization of the TQC formalism to Green's functions combined with the concept of topological Hamiltonian to identify the topological nature of the phases, using cluster perturbation theory to calculate the Green's functions. The results are benchmarked with the above determined phase diagram and we discuss the applicability and limitations of the approach and its possible extensions.

Ground-state phase diagram of the t-t′-J model

We report results of large-scale ground-state density matrix renormalization group (DMRG) calculations on t-[Formula: see text]-J cylinders with circumferences 6 and 8. We determine a rough phase diagram that appears to approximate the two-dimensional (2D) system. While for many properties, positive and negative [Formula: see text] values ([Formula: see text]) appear to correspond to electron- and hole-doped cuprate systems, respectively, the behavior of superconductivity itself shows an inconsistency between the model and the materials. The [Formula: see text] (hole-doped) region shows antiferromagnetism limited to very low doping, stripes more generally, and the familiar Fermi surface of the hole-doped cuprates. However, we find [Formula: see text] strongly suppresses superconductivity. The [Formula: see text] (electron-doped) region shows the expected circular Fermi pocket of holes around the [Formula: see text] point and a broad low-doped region of coexisting antiferromagnetism and d-wave pairing with a triplet p component at wavevector [Formula: see text] induced by the antiferromagnetism and d-wave pairing. The pairing for the electron low-doped system with [Formula: see text] is strong and unambiguous in the DMRG simulations. At larger doping another broad region with stripes in addition to weaker d-wave pairing and striped p-wave pairing appears. In a small doping region near [Formula: see text] for [Formula: see text], we find an unconventional type of stripe involving unpaired holes located predominantly on chains spaced three lattice spacings apart. The undoped two-leg ladder regions in between mimic the short-ranged spin correlations seen in two-leg Heisenberg ladders.