Density Matrix Renormalization Group Method Research Articles

Phase diagram of the easy-plane ferromagnetic-antiferromagnetic S=1 Heisenberg chain

We perform a systematic investigation on the ground state of the easy-plane S=1 spin model with ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor interactions using the Density Matrix Renormalization Group (DMRG) method. By analyzing the chirality order parameter, the spin correlation function and the spin structure factor, we determine the phase diagram. A chiral phase is identified in an intermediate frustration region even when the anisotropic value Δ is small. In addition, the spin-fluid phase with power-law decaying correlation exists for the anisotropic case when the frustration strength α is small. When α is large, the ground state is of the short-range-ordered incommensurate phase.

Spatial structure of correlations around a quantum impurity at the edge of a two-dimensional topological insulator

We calculate exact zero-temperature real space properties of a substitutional magnetic impurity coupled to the edge of a zigzag silicene-like nanoribbon. Using a Lanczos transformation [Phys. Rev. B 91, 085101 (2015)] and the density matrix renormalization group method, we obtain a realistic description of stanene and germanene that includes the bulk and the edges as boundary one-dimensional helical metallic states. Our results for substitutional impurities indicate that the development of a Kondo state and the structure of the spin correlations between the impurity and the electron spins in the metallic edge state depend considerably on the location of the impurity. More specifically, our real space resolution allows us to conclude that there is a sharp distinction between the impurity being located at a crest or a trough site at the zigzag edge. We also observe, as expected, that the spin correlations are anisotropic due to an emerging Dzyaloshinskii-Moriya interaction with the conduction electrons, and that the edges scatter from the impurity and "snake" or circle around it. Our estimates for the Kondo temperature indicate that there is a very weak enhancement due to the presence of spin-orbit coupling.

Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals

ABSTRACTIn this work, we show that the natural orbitals of unrestricted hybrid density functional theory (UHDFT) can be used as the active space orbitals to perform multireference (MR) calculations, for example, the density matrix renormalisation group (DMRG) and Mukherjee-type (Mk) MR coupled-cluster (CC) method. By including a sufficiently large number of these natural orbitals, full-valence (FV) active space can be identified without recourse of the expensive self-consistent procedures for DMRG-SCF. Several useful chemical indices are derived based on the occupation numbers of the natural orbitals for seamless continuation from broken-symmetry (BS) to symmetry-adapted (SA) methods. These procedures are used on 1,3-didehydrobenzene (meta-benzyne) to calculate its singlet (S)-triplet (T) gap. We compare our results to available experiments and computational results obtained by several other groups. We see our procedures as a seamless bridge between single-reference BS methods, such as UHDFT, and the SA MR methods, such as FV DMRG and MkMRCC.

Approximating local observables on projected entangled pair states

Tensor network states are for good reasons believed to capture ground states of gapped local Hamiltonians arising in the condensed matter context, states which are in turn expected to satisfy an entanglement area law. However, the computational hardness of contracting projected entangled pair states in two and higher dimensional systems is often seen as a significant obstacle when devising higher-dimensional variants of the density-matrix renormalisation group method. In this work, we show that for those projected entangled pair states that are expected to provide good approximations of such ground states of local Hamiltonians, one can compute local expectation values in quasi-polynomial time. We therefore provide a complexity-theoretic justification of why state-of-the-art numerical tools work so well in practice. We comment on how the transfer operators of such projected entangled pair states have a gap and discuss notions of local topological quantum order. We finally turn to the computation of local expectation values on quantum computers, providing a meaningful application for a small-scale quantum computer.

Unconventional phases of attractive Fermi gases in synthetic Hall ribbons

A novel way to produce quantum Hall ribbons in a cold atomic system is to use M hyperfine states of atoms in a 1D optical lattice to mimic an additional "synthetic dimension". A notable aspect here is that the SU(M) symmetric interaction between atoms manifests as "infinite ranged" along the synthetic dimension. We study the many body physics of fermions with attractive interactions in this system. We use a combination of analytical field theoretic and numerical density matrix renormalization group (DMRG) methods to reveal the rich ground state phase diagram of the system, including novel phases such as squished baryon fluids. Remarkably, changing the parameters entails unusual crossovers and transitions, e. g., we show that increasing the magnetic field (that produces the Hall effect) may convert a "ferrometallic" state at low fields to a "squished baryon superfluid" (with algebraic pairing correlations) at high fields. We also show that this system provides a unique opportunity to study quantum phase separation in a multiflavor ultracold fermionic system.

Diversity of quantum ground states and quantum phase transitions of a spin- 12 Heisenberg octahedral chain

The spin-1/2 Heisenberg octahedral chain with regularly alternating monomeric and square-plaquette sites is investigated using various analytical and numerical methods: variational technique, localized-magnon approach, exact diagonalization (ED) and density-matrix renormalization group (DMRG) method. The model belongs to the class of flat-band systems and it has a rich ground-state phase diagram including phases with spontaneously broken translational symmetry. Moreover, it exhibits an anomalous low-temperature thermodynamics close to continuous or discontinuous field-driven quantum phase transitions between three quantum ferrimagnetic phases, tetramer-hexamer phase, monomer-tetramer phase, localized-magnon phase and two different spin-liquid phases. If the intra-plaquette coupling is at least twice as strong as the monomer-plaquette coupling, the variational method furnishes a rigorous proof of the monomer-tetramer ground state in a low-field region and the localized-magnon approach provides an exact evidence of a single magnon trapped at each square plaquette in a high-field region. In the rest of parameter space we have numerically studied the ground-state phase diagram and magnetization process using DMRG and ED methods. It is shown that the zero-temperature magnetization curve may involve up to four intermediate plateaus at zero, one-fifth, two-fifth and three-fifth of the saturation magnetization, while the specific heat exhibits a striking low-temperature peak in a vicinity of discontinuous quantum phase transitions.

Phase diagram of the frustrated asymmetric ferromagnetic spin ladder

We perform a systematic investigation on the ground state of an asymmetric two-leg spin ladder (where exchange couplings of the legs are unequal) with ferromagnetic (FM) nearest-neighbor interaction and diagonal anti-ferromagnetic frustration using the Density Matrix Renormalization Group (DMRG) method. When the ladder is strongly asymmetric with moderate frustration, a magnetic canted state is observed between a FM state and a singlet dimerized state. The phase boundaries are dependent on the asymmetric strength $\alpha_{a}$. On the other hand, when the asymmetric strength is intermediate, a so-called spin-stripe state (spins align parallel on same legs, but antiparallel on rungs) is discovered, and the system experiences a first-order phase transition from the FM state to the spin-stripe state upon increasing frustration. We present numerical evidence to interpret the phase diagram in terms of frustration and the asymmetric strength.

Anisotropy-driven transition from the Moore-Read state to quantum Hall stripes

We investigate the nature of the quantum Hall liquid in a half-filled second Landau level ($n=1$) as a function of band mass anisotropy using numerical exact diagonalization (ED) and density matrix renormalization group (DMRG) methods. We find increasing the mass anisotropy induces a quantum phase transition from the Moore-Read state to a charge density wave state. By analyzing the energy spectrum, guiding center structure factors and by adding weak pinning potentials, we show that this charge density wave is a uni-directional quantum Hall stripe, which has a periodicity of a few magnetic lengths and survives in the thermodynamic limit. We find smooth profiles for the guiding center occupation function that reveal the strong coupling nature of the array of chiral Luttinger liquids residing at the stripe edges.

A Study of Topological Quantum Phase Transition and Majorana Localization Length for the Interacting Helical Liquid System

We consider a helical spin liquid system which shows majorana fermion modes at the edge. The interaction between the quasiparticles in this system induces phase transition, Majorana-Ising transition. We comply the density matrix renormalization group method to study this phase transition for the entire regime of the parameter space. We observe the presence of topological quantum phase transition for repulsive interaction, however this phase is more stable for the attractive interaction. The length scale dependent study shows many new and important results and we show explicitly that the major contribution to the excitation comes from the edge of the system when the system is in the topological state. We also show the dependence of Majorana localization length for various values of chemical potential.

Nonequilibrium dynamics in the one-dimensional Fermi-Hubbard model: Comparison of the nonequilibrium Green-functions approach and the density matrix renormalization group method

The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent years, there remains a need for the further development of theoretical tools that can account for both the nonequilibrium conditions and strong correlations. For instance, time-dependent theoretical quantum approaches based on the density matrix renormalization group (DMRG) methods have been primarily applied to one-dimensional setups. Recently, two-dimensional quantum simulations of the expansion of fermions based on nonequilibrium Green functions (NEGF) have been presented [Schluenzen et al., Phys. Rev. B 93, 035107 (2016)] that showed excellent agreement with the experiments. Here we present an extensive comparison of the NEGF approach to numerically accurate DMRG results. The results indicate that NEGF are a reliable theoretical tool for weak to intermediate coupling strengths in arbitrary dimensions and make long simulations possible. This is complementary to DMRG simulations which are particularly efficient at strong coupling.

量子多体系・高精度シミュレーションの研究開発 : 密度行列繰り込み群法の超並列化と大規模計算

量子多体系・高精度シミュレーションの研究開発 : 密度行列繰り込み群法の超並列化と大規模計算

Ground-state phase diagram of an anisotropic spin-12model on the triangular lattice

Motivated by the recent experiment on a rare-earth material YbMgGaO$_4$ [Y. Li \textit{et al.}, Phys. Rev. Lett. \textbf{115}, 167203 (2015)], which found that the ground state of YbMgGaO$_4$ is a quantum spin liquid, we study the ground-state phase diagram of an anisotropic spin-$1/2$ model that was proposed to describe YbMgGaO$_4$. Using the density-matrix renormalization group method in combination with the exact diagonalization, we calculate a variety of physical quantities, including the ground-state energy, the fidelity, the entanglement entropy and spin-spin correlation functions. Our studies show that in the quantum phase diagram there is a $120^{\circ}$ phase and two distinct stripe phases. The transitions from the two stripe phases to the $120^{\circ}$ phase are of the first order. However, the transition between the two stripe phases is not the first order, which is different from its classical counterpart. Additionally, we find no evidence for a quantum spin liquid in this model. Our results suggest that additional terms may be also important to model the material YbMgGaO$_4$. These findings will stimulate further experimental and theoretical works in understanding the quantum spin liquid ground state in YbMgGaO$_4$.

Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations

This paper describes an interface between the density matrix renormalization group (DMRG) method and the complete active-space self-consistent field (CASSCF) method and its analytical gradient, as well as an extension to the second-order perturbation theory (CASPT2) method. This interfacing allows large active-space multi-reference computations to be easily performed. The interface and its extension are both implemented in terms of reduced density matrices (RDMs) which can be efficiently computed via the DMRG sweep algorithm. We also present benchmark results showing that, in practice, the DMRG-CASSCF calculations scale with active-space size in a polynomial manner in the case of quasi-1D systems. Geometry optimization of a binuclear iron-sulfur cluster using the DMRG-CASSCF analytical gradient is demonstrated, indicating that the inclusion of the valence p-orbitals of sulfur and double-shell d-orbitals of iron lead to non-negligible changes in the geometry compared to the results of small active-space calculations. With the exception of the selection of M values, many computational settings in these practical DMRG calculations have been tuned and black-boxed in our interface, and so the resulting DMRG-CASSCF and DMRG-CASPT2 calculations are now available to novice users as a common tool to compute strongly correlated electronic wavefunctions.

Frustrated S = 1/2 Two-Leg Ladder with Different Leg Interactions

We explore the ground-state phase diagram of the S = 1/2 two-leg ladder. The isotropic leg interactions J1,a and J1,b between nearest neighbor spins in the legs a and b, respectively, are different from each other. The xy and z components of the uniform rung interactions are denoted by Jr and ΔJr, respectively, where Δ is the XXZ anisotropy parameter. This system has a frustration when J1,aJ1,b < 0 irrespective of the sign of Jr. The phase diagrams on the Δ (0≤Δ<1) versus J1,b plane in the cases of J1,a = − 0.2 and J1,a = 0.2 with Jr = −1 are determined numerically. We employ the physical consideration, the level spectroscopy analysis of the results obtained by the exact diagonalization method and also the density-matrix renormalization-group method. It is found that the non-collinear ferrimagnetic (NCFR) state appears as the ground state in the frustrated region of the parameters. Furthermore, the direct-product triplet-dimer (TD) state in which all rungs form the TD pair is the exact ground state, when J1,a + J1,b = 0 and 0≤ Δ ≲ 0.83. The obtained phase diagrams consist of the TD, XY and Haldane phases as well as the NCFR phase.

Optical phonons for Peierls chains with long-range Coulomb interactions

We consider a chain of atoms that are bound together by a harmonic force. Spin-1/2 electrons that move between neighboring chain sites (H\"uckel model) induce a lattice dimerization at half band filling (Peierls effect). We supplement the H\"uckel model with a local Hubbard interaction and a long-range Ohno potential, and calculate the average bond-length, dimerization, and optical phonon frequencies for finite straight and zig-zag chains using the density-matrix renormalization group (DMRG) method. We check our numerical approach against analytic results for the H\"uckel model. The Hubbard interaction mildly affects the average bond length but substantially enhances the dimerization and increases the optical phonon frequencies whereas, for moderate Coulomb parameters, the long-range Ohno interaction plays no role.

Off-site trimer superfluid on a one-dimensional optical lattice**Project supported by the National Natural Science Foundation of China (Grant Nos. 11305113) and the Project GDW201400042 for the “High End Foreign Experts Program”.

The Bose–Hubbard model with an effective off-site three-body tunneling, characterized by jumps towards one another, between one atom on a site and a pair atoms on the neighborhood site, is studied systematically on a one-dimensional (1D) lattice, by using the density matrix renormalization group method. The off-site trimer superfluid, condensing at momentum , emerges in the softcore Bose–Hubbard model but it disappears in the hardcore Bose–Hubbard model. Our results numerically verify that the off-site trimer superfluid phase derived in the momentum space from [Phys. Rev. A 81, 011601(R) (2010)] is stable in the thermodynamic limit. The off-site trimer superfluid phase, the partially off-site trimer superfluid phase and the Mott insulator phase are found, as well as interesting phase transitions, such as the continuous or first-order phase transition from the trimer superfluid phase to the Mott insulator phase. Our results are helpful in realizing this novel off-site trimer superfluid phase by cold atom experiments.

Disassembly of Faceted Macrosteps in the Step Droplet Zone in Non-Equilibrium Steady State

A Wulff figure—the polar graph of the surface tension of a crystal—with a discontinuity was calculated by applying the density matrix renormalization group method to the p-RSOS model, a restricted solid-on-solid model with a point-contact-type step–step attraction. In the step droplet zone in this model, the surface tension is discontinuous around the (111) surface and continuous around the (001) surface. The vicinal surface of 4H-SiC crystal in a Si–Cr–C solution is thought to be in the step droplet zone. The dependence of the vicinal surface growth rate and the macrostep size 〈 n 〉 on the driving force Δ μ for a typical state in the step droplet zone in non-equilibrium steady state was calculated using the Monte Carlo method. In contrast to the known step bunching phenomenon, the size of the macrostep was found to decrease with increasing driving force. The detachment of elementary steps from a macrostep was investigated, and it was found that 〈 n 〉 satisfies a scaling function. Moreover, kinetic roughening was observed for | Δ μ | &gt; Δ μ R , where Δ μ R is the crossover driving force above which the macrostep disappears.

Triplet superfluidity on a triangular ladder with dipolar fermions

Motivated by recent experimental progress in the field of dipolar-Fermi gases, we investigate the quantum phases of dipolar fermions, on a triangular ladder at half filling. Using density matrix renormalization group method, in presence of onsite repulsion and intersite attractive interaction, we find exotic spin-triplet superfluid phase in addition to the usual spin-density and charge-density waves. We examine the stability of spin-triplet superfluid phase by varying hopping along the rungs of the triangle. Possibility of fermionic supersolidity has also been discussed, by considering three- body interaction in the Hamiltonian. We also study the effect of spin-dependent hopping on the stability of spin-triplet superfluid phase.

Fibonacci anyon excitations of one-dimensional dipolar lattice bosons

We study a system of dipolar bosons in a one-dimensional optical lattice using exact diagonalization and density matrix renormalization group methods. In particular, we analyze low energy properties of the system at an average filling of 3/2 atoms per lattice site. We identify the region of the parameter space where the system has non-Abelian Fibonacci anyon excitations that correspond to fractional domain walls between different charge-density-waves. When such one-dimensional systems are combined into a two-dimensional network, braiding of Fibonacci anyon excitations has potential application for fault tolerant, universal, topological quantum computation. Contrary to previous calculations, our results also demonstrate that super-solid phases are not present in the phase diagram for the discussed 3/2 average filling. Instead, decreasing the value of the nearest-neighbor tunneling strength leads to a direct, Berezinskii-Kosterlitz-Thouless, super-fluid to charge-density-wave quantum phase transition.

Unconventional fermionic pairing states in a monochromatically tilted optical lattice

We study the one-dimensional attractive fermionic Hubbard model under the influence of periodic driving with the time-dependent density matrix renormalization group method. We show that the system can be driven into an unconventional pairing state characterized by a condensate made of Cooper pairs with a finite center-of-mass momentum similar to a Fulde-Ferrell state. We obtain results both in the laboratory and the rotating reference frames demonstrating that the momentum of the condensate can be finely tuned by changing the ratio between the amplitude and the frequency of the driving. In particular, by quenching this ratio to the value corresponding to suppression of the tunneling and the Coulomb interaction strength to zero, we are able to ``freeze'' the condensate. We finally study the effects of different initial conditions and compare our numerical results to those obtained from a time-independent Floquet theory in the large frequency regime. Our work offers the possibility of engineering and controlling unconventional pairing states in fermionic condensates.