Density Matrix Renormalization Group Calculations Research Articles

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.

Robust d-Wave Superconductivity in the Square-Lattice t-J Model.

Unravelling competing orders emergent in doped Mott insulators and their interplay with unconventional superconductivity is one of the major challenges in condensed matter physics. To explore the possible superconducting state in a doped Mott insulator, we study the square-lattice t-J model with both the nearest-neighbor and next-nearest-neighbor electron hoppings and spin interactions. By using the state-of-the-art density matrix renormalization group calculation with imposing charge U(1) and spin SU(2) symmetries on the six-leg cylinders, we establish a quantum phase diagram including three phases: a stripe charge density wave phase, a superconducting phase without static charge order, and a superconducting phase coexistent with a weak charge stripe order. Crucially, we demonstrate that the superconducting phase has a power-law pairing correlation that decays much slower than the charge density and spin correlations, which is a quasi-1D descendant of the uniform d-wave superconductor in two dimensions. These findings reveal that enhanced charge and spin fluctuations with optimal doping is able to produce robust d-wave superconductivity in doped Mott insulators, providing a foundation for connecting theories of superconductivity to models of strongly correlated systems.

Quantum impurity models using superpositions of fermionic Gaussian states: Practical methods and applications

The coherent superposition of nonorthogonal fermionic Gaussian states has been shown to be an efficient approximation to the ground states of quantum impurity problems [Bravyi and Gosset, Commun. Math. Phys. 356, 451 (2017)]. We propose a practical approach for performing a variational calculation based on such states. Our method is based on approximate imaginary-time equations of motion that decouple the dynamics of each Gaussian state forming the ansatz. It is independent of the lattice connectivity of the model and the implementation is highly parallelizable. To benchmark our variational method, we calculate the spin-spin correlation function and R\'enyi entanglement entropy of an Anderson impurity, allowing us to identify the screening cloud and compare to density matrix renormalization group calculations. Secondly, we study the screening cloud of the two-channel Kondo model, a problem difficult to tackle using existing numerical tools.

Self-organized topological insulator due to cavity-mediated correlated tunneling

Topological materials have potential applications for quantum technologies. Non-interacting topological materials, such as e.g., topological insulators and superconductors, are classified by means of fundamental symmetry classes. It is instead only partially understood how interactions affect topological properties. Here, we discuss a model where topology emerges from the quantum interference between single-particle dynamics and global interactions. The system is composed by soft-core bosons that interact via global correlated hopping in a one-dimensional lattice. The onset of quantum interference leads to spontaneous breaking of the lattice translational symmetry, the corresponding phase resembles nontrivial states of the celebrated Su-Schriefer-Heeger model. Like the fermionic Peierls instability, the emerging quantum phase is a topological insulator and is found at half fillings. Originating from quantum interference, this topological phase is found in "exact" density-matrix renormalization group calculations and is entirely absent in the mean-field approach. We argue that these dynamics can be realized in existing experimental platforms, such as cavity quantum electrodynamics setups, where the topological features can be revealed in the light emitted by the resonator.

Quantifying and Controlling Entanglement in the Quantum Magnet Cs_{2}CoCl_{4}.

The lack of methods to experimentally detect and quantify entanglement in quantum matter impedes our ability to identify materials hosting highly entangled phases, such as quantum spin liquids. We thus investigate the feasibility of using inelastic neutron scattering (INS) to implement a model-independent measurement protocol for entanglement based on three entanglement witnesses: one-tangle, two-tangle, and quantum Fisher information (QFI). We perform high-resolution INS measurements on Cs_{2}CoCl_{4}, a close realization of the S=1/2 transverse-field XXZ spin chain, where we can control entanglement using the magnetic field, and compare with density-matrix renormalization group calculations for validation. The three witnesses allow us to infer entanglement properties and make deductions about the quantum state in the material. We find QFI to be a particularly robust experimental probe of entanglement, whereas the one and two-tangles require more careful analysis. Our results lay the foundation for a general entanglement detection protocol for quantum spin systems.

Strain-Induced Quantum Phase Transitions in Magic-Angle Graphene.

We investigate the effect of uniaxial heterostrain on the interacting phase diagram of magic-angle twisted bilayer graphene. Using both self-consistent Hartree-Fock and density-matrix renormalization group calculations, we find that small strain values (ε∼0.1%-0.2%) drive a zero-temperature phase transition between the symmetry-broken "Kramers intervalley-coherent" insulator and a nematic semimetal. The critical strain lies within the range of experimentally observed strain values, and we therefore predict that strain is at least partly responsible for the sample-dependent experimental observations.

Quantum dots as parafermion detectors

Parafermionic zero modes, $\mathbb{Z}_n$-symmetric generalizations of the well-known $\mathbb{Z}_2$ Majorana zero modes, can emerge as edge states in topologically nontrivial strongly correlated systems displaying fractionalized excitations. In this paper, we investigate how signatures of parafermionic zero modes can be detected by its effects on the properties of a quantum dot tunnel-coupled to a system hosting such states. Concretely, we consider a strongly-correlated 1D fermionic model supporting $\mathbb{Z}_4$ parafermionic zero modes coupled to an interacting quantum dot at one of its ends. By using a combination of density matrix renormalization group calculations and analytical approaches, we show that the dot's zero-energy spectral function and average occupation numbers can be used to distinguish between trivial, $\mathbb{Z}_4$ and $2\times \mathbb{Z}_2$ phases of the system. The present work opens the prospect of using quantum dots as detection tools to probe non-trivial topological phases in strongly correlated systems.

Witnessing entanglement in quantum magnets using neutron scattering

Measuring quantum entanglement in solid state systems has been a long-standing challenge. Here, the authors use three entanglement witnesses borrowed from quantum information theory to directly detect quantum entanglement in the 1D Heisenberg spin chain system KCuF${}_{3}$ using inelastic neutron scattering data. The results are validated using density matrix renormalization group calculations and show that model-independent measures of quantum spin entanglement are experimentally possible, as well as reveal which witnesses are more experimentally robust.

Low-temperature thermodynamics of the antiferromagnetic J1−J2 model: Entropy, critical points, and spin gap

The antiferromagnetic $J_1-J_2$ model is a spin-1/2 chain with isotropic exchange $J_1 > 0$ between first neighbors and $J_2 = \alpha J_1$ between second neighbors. The model supports both gapless quantum phases with nondegenerate ground states and gapped phases with $\Delta(\alpha) > 0$ and doubly degenerate ground states. Exact thermodynamics is limited to $\alpha = 0$, the linear Heisenberg antiferromagnet (HAF). Exact diagonalization of small systems at frustration $\alpha$ followed by density matrix renormalization group (DMRG) calculations returns the entropy density $S(T,\alpha,N)$ and magnetic susceptibility $\chi(T,\alpha,N)$ of progressively larger systems up to $N = 96$ or 152 spins. Convergence to the thermodynamics limit, $S(T,\alpha)$ or $\chi(T,\alpha)$, is demonstrated down to $T/J \sim 0.01$ in the sectors $\alpha < 1$ and $\alpha > 1$. $S(T,\alpha)$ yields the critical points between gapless phases with $S^\prime(0,\alpha) > 0$ and gapped phases with $S^\prime(0,\alpha) = 0$. The $S^\prime(T,\alpha)$ maximum at $T^*(\alpha)$ is obtained directly in chains with large $\Delta(\alpha)$ and by extrapolation for small gaps. A phenomenological approximation for $S(T,\alpha)$ down to $T = 0$ indicates power-law deviations $T^{-\gamma(\alpha)}$ from $\exp(-\Delta(\alpha)/T)$ with exponent $\gamma(\alpha)$ that increases with $\alpha$. The $\chi(T,\alpha)$ analysis also yields power-law deviations, but with exponent $\eta(\alpha)$ that decreases with $\alpha$. $S(T,\alpha)$ and the spin density $\rho(T,\alpha) = 4T\chi(T,\alpha)$ probe the thermal and magnetic fluctuations, respectively, of strongly correlated spin states. Gapless chains have constant $S(T,\alpha)/\rho(T,\alpha)$ for $T < 0.10$. Remarkably, the ratio decreases (increases) with $T$ in chains with large (small) $\Delta(\alpha)$.

Absence of Superconductivity in the Hubbard Dimer Model for κ-(BEDT-TTF)2X

In the most studied family of organic superconductors κ-(BEDT-TTF)2X, the BEDT-TTF molecules that make up the conducting planes are coupled as dimers. For some anions X, an antiferromagnetic insulator is found at low temperatures adjacent to superconductivity. With an average of one hole carrier per dimer, the BEDT-TTF band is effectively 12-filled. Numerous theories have suggested that fluctuations of the magnetic order can drive superconducting pairing in these models, even as direct calculations of superconducting pairing in monomer 12-filled band models find no superconductivity. Here, we present accurate zero-temperature Density Matrix Renormalization Group (DMRG) calculations of a dimerized lattice with one hole per dimer. While we do find an antiferromagnetic state in our results, we find no evidence for superconducting pairing. This further demonstrates that magnetic fluctuations in the effective 12-filled band approach do not drive superconductivity in these and related materials.

Two-Fluid Coexistence in a Spinless Fermions Chain with Pair Hopping.

We show that a simple one-dimensional model of spinless fermions with pair hopping displays a phase in which a Luttinger liquid of paired fermions coexists with a Luttinger liquid of unpaired fermions. Our results are based on extensive numerical density-matrix renormalization-group calculations and are supported by a two-fluid model that captures the essence of the coexistence region.

Learning DFT

We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction of a density functional theory functional via deep learning. Instead of applying machine learning to the energy functional itself, we apply these techniques to the Kohn-Sham potentials. To this end we develop a scheme to train a neural network to represent the mapping from local densities to Kohn-Sham potentials. Finally, we use the neural network to up-scale the simulation to larger system sizes.

Colorful points in the XY regime of XXZ quantum magnets

In the XY regime of the XXZ Heisenberg model phase diagram, we demonstrate that the origin of magnetically ordered phases is influenced by the presence of solvable points with exact quantum coloring ground states featuring a quantum-classical correspondence. Using exact diagonalization and density matrix renormalization group calculations, for both the square and the triangular lattice magnets, we show that the ordered physics of the solvable points in the extreme XY regime, at $\frac{J_z}{J_\perp}=-1$ and $\frac{J_z}{J_\perp}=-\frac{1}{2}$ respectively with $J_\perp > 0$, adiabatically extends to the more isotropic regime $\frac{J_z}{J_\perp} \sim 1$. We highlight the projective structure of the coloring ground states to compute the correlators in fixed magnetization sectors which enables an understanding of the features in the static spin structure factors and correlation ratios. These findings are contrasted with an anisotropic generalization of the celebrated one-dimensional Majumdar-Ghosh model, which is also found to be (ground state) solvable. For this model, both exact dimer and three-coloring ground states exist at $\frac{J_z}{J_\perp}=-\frac{1}{2}$ but only the two dimer ground states survive for any $\frac{J_z}{J_\perp} > -\frac{1}{2}$.

Role of density-dependent magnon hopping and magnon-magnon repulsion in ferrimagnetic spin-(1/2, S ) chains in a magnetic field

We compare the ground-state features of alternating ferrimagnetic chains $(1/2,\phantom{\rule{0.28em}{0ex}}S)$ with $S=1,\phantom{\rule{0.28em}{0ex}}3/2,\phantom{\rule{0.28em}{0ex}}2,\phantom{\rule{0.28em}{0ex}}5/2$ in a magnetic field and the corresponding Holstein-Primakoff bosonic models up to order $\sqrt{s/S}$, with $s=1/2$, considering the fully polarized magnetization as the boson vacuum. The single-particle Hamiltonian is a Rice-Mele model with uniform hopping and modified boundaries, while the interactions have a correlated (density-dependent) hopping term and magnon-magnon repulsion. The magnon-magnon repulsion increases the many-magnon energy and the density-dependent hopping decreases the kinetic energy. We use density matrix renormalization group calculations to investigate the effects of these two interaction terms in the bosonic model and display the quantitative agreement between the results from the spin model and the full bosonic approximation. In particular, we verify the good accordance in the behavior of the edge states, associated with the ferrimagnetic plateau, from the spin and from the bosonic models. Furthermore, we show that the boundary magnon density strongly depends on the interactions and particle statistics.

Quantum phases of Rydberg atoms on a kagome lattice

We analyze the zero-temperature phases of an array of neutral atoms on the kagome lattice, interacting via laser excitation to atomic Rydberg states. Density-matrix renormalization group calculations reveal the presence of a wide variety of complex solid phases with broken lattice symmetries. In addition, we identify a regime with dense Rydberg excitations that has a large entanglement entropy and no local order parameter associated with lattice symmetries. From a mapping to the triangular lattice quantum dimer model, and theories of quantum phase transitions out of the proximate solid phases, we argue that this regime could contain one or more phases with topological order. Our results provide the foundation for theoretical and experimental explorations of crystalline and liquid states using programmable quantum simulators based on Rydberg atom arrays.

DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.

In this paper, we analyze the numerical aspects of the inherent multireference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.

Entanglement spreading after local fermionic excitations in the XXZ chain

We study the spreading of entanglement produced by the time evolution of a local fermionic excitation created above the ground state of the XXZ chain. The resulting entropy profiles are investigated via density-matrix renormalization group calculations, and compared to a quasiparticle ansatz. In particular, we assume that the entanglement is dominantly carried by spinon excitations traveling at different velocities, and the entropy profile is reproduced by a probabilistic expression involving the density fraction of the spinons reaching the subsystem. The ansatz works well in the gapless phase for moderate values of the XXZ anisotropy, eventually deteriorating as other types of quasiparticle excitations gain spectral weight. Furthermore, if the initial state is excited by a local Majorana fermion, we observe a nontrivial rescaling of the entropy profiles. This effect is further investigated in a conformal field theory framework, carrying out calculations for the Luttinger liquid theory. Finally, we also consider excitations creating an antiferromagnetic domain wall in the gapped phase of the chain, and find again a modified quasiparticle ansatz with a multiplicative factor.

Itinerant ferromagnetism in narrow-band metals

Since its introduction in 1963, the Hubbard model has becomes one of the most popular models used in the literature to study cooperative phenomena in narrow-band metals (ferromagnetism, metal-insulator transitions, charge-density waves, high-Tc superconductivity). Amongst all these cooperative phenomena, the problem of itinerant ferromagnetism in the Hubbard model has the longest history. However, in spite of an impressive research activity in the past, the underlying physics (microscopic mechanisms) that leads to the stabilization of itinerant ferromagnetism in Hubbard model (narrow-band metals) is still far from being understood. In this review we present our numerical results concerning this subject, which have been reached by small cluster exact diagonalization, density matrix renormalization group and quantum Monte Carlo calculations within various extensions of the Hubbard model. Particular attention is paid to a description of crucial mechanisms (interactions) that support the stabilization of the ferromagnetic state, and namely: (i) the long-range hopping, (ii) the correlated hopping, (iii) the long-range Coulomb interaction, (iv) the flat bands and (v) the lattice structure. Most of the presented results have been obtained for the one-dimensional case, but the influence of the increasing dimension of the system on the ferromagnetic state is also intensively discussed.

Delta-Davidson method for interior eigenproblem in many-spin systems* *Project supported by the National Natural Science Foundation of China (Grant Nos. 91836101, U1930201, and 11574239).

Many numerical methods, such as tensor network approaches including density matrix renormalization group calculations, have been developed to calculate the extreme/ground states of quantum many-body systems. However, little attention has been paid to the central states, which are exponentially close to each other in terms of system size. We propose a delta-Davidson (DELDAV) method to efficiently find such interior (including the central) states in many-spin systems. The DELDAV method utilizes a delta filter in Chebyshev polynomial expansion combined with subspace diagonalization to overcome the nearly degenerate problem. Numerical experiments on Ising spin chain and spin glass shards show the correctness, efficiency, and robustness of the proposed method in finding the interior states as well as the ground states. The sought interior states may be employed to identify many-body localization phase, quantum chaos, and extremely long-time dynamical structure.