Numerical Exact Diagonalization Method Research Articles

The quantum vortex states in extended Bose–Hubbard model: effects of lattice geometries, inter-particle interactions and spatial inhomogeneity

We study quantum vortex states of strongly interacting bosons in a two-dimensional rotating optical lattice. The system is modeled by Bose-Hubbard Hamiltonian with rotation. We consider lattices of different geometries, such as square, rectangular and triangular. Using numerical exact diagonalization method we show how the rotation introduces vortex states of different ground-state symmetries and the transition between these states at discrete rotation frequencies. We show how the geometry of the lattice plays crucial role in determining the maximum number of vortex states as well as the general characteristics of these states such as, the average angular momentum $<L_z>$, the current at the perimeter of the lattice, phase winding, the relation between the maximum phase difference, the maximum current and also the saturation of the current between the two neighboring lattice points. The effect of the two- and three-body interactions between the particles, both attractive and repulsive, also depends on the geometry of the lattice as the current flow or the lattice current depends on the interactions. We also consider the effect of the spatial inhomogeneity introduced by the presence of an additional confining harmonic trap potential. It is shown that the curvature of the trap potential and the position of the minimum of the trap potential with respect to the axis of rotation or the center of the lattice have a significant effect on the general characteristics these vortex states.

Ground-state properties of a quantum frustrated spin chain with side spins and arbitrary spin s

The properties of the spin-s frustrated antiferromagnetic Heisenberg chain with side spins are studied by means of the coupled cluster method and the numerical exact diagonalization method. The results of the two methods both manifest that the ground state quantum phase diagram of the model consists of the Néel phase and the canted phase characterized by two pitch angles, irrespective of the value of the spin quantum number s. Although the phenomenon of quantum melting of magnetic long-range order is absent in the model, quantum fluctuation exerts an important influence on the property of the model. In addition to the reduction of magnetization, the nature of the phase transition from the Néel state to the canted state transforms from a classical second-order transition to a quantum first-order transition at any finite value of s. It is observed that the ways one of the two pitch angles evolves with frustration in quantum and classical cases, are qualitatively different in the large frustration parameter region. The location of the critical point and the physical quantities, including the ground state energy per spin and the magnetic order parameter, move toward their classical values in the form of power series in s.

Itinerant Topological Magnons in SU(2) Symmetric Topological Hubbard Models with Nearly Flat Electronic BandsSupported by the National Natural Science Foundation of China (Grant No. 11774152), and National Key R&D Program of China (Grant No. 2016YFA0300401).

We show that a suitable combination of flat-band ferromagnetism, geometry and nontrivial electronic band topology can give rise to itinerant topological magnons. An SU(2) symmetric topological Hubbard model with nearly flat electronic bands, on a Kagome lattice, is considered as the prototype. This model exhibits ferromagnetic order when the lowest electronic band is half-filled. Using the numerical exact diagonalization method with a projection onto this nearly flat band, we can obtain the magnonic spectra. In the flat-band limit, the spectra exhibit distinct dispersions with Dirac points, similar to those of free electrons with isotropic hoppings, or a local spin magnet with pure ferromagnetic Heisenberg exchanges on the same geometry. Significantly, the non-flatness of the electronic band may induce a topological gap at the Dirac points, leading to a magnonic band with a nonzero Chern number. More intriguingly, this magnonic Chern number changes its sign when the topological index of the electronic band is reversed, suggesting that the nontrivial topology of the magnonic band is related to its underlying electronic band. Our work suggests interesting directions for the further exploration of, and searches for, itinerant topological magnons.

Fractionalized spin excitations in the ferromagnetic edge state of graphene: Signature of the ferromagnetic Luttinger liquid

The elementary excitations from the conventional magnetic ordered states, such as ferromagnets and antiferromagnets, are magnons. Here, we elaborate a case where the well-defined magnons are absent completely and the spin excitation spectra exhibit an entire continuum in the itinerant edge ferromagnetic state of graphene arising from the flatband edge electronic states. Based on the further studies of the entanglement entropy and finite-size analysis, we show that the continuum other than the Stoner part results from the spin-1/2 spinons deconfined from magnons. The spinon continuum in a magnetically ordered state is ascribed to a ferromagnetic Luttinger liquid in this edge ferromagnet. The investigation is carried out by using the numerical exact diagonalization method with a projection of the interacting Hamiltonian onto the flat band.

Fermi–Hubbard model on nonbipartite lattices: flux problem and emergent chirality

On several one-dimensional (1D) and 2D nonbipartite lattices, we study both free and Hubbard interacting lattice fermions when some magnetic fluxes are threaded or gauge fields coupled. First, we focus on finding out the optimal flux which minimizes the energy of fermions at specific fillings. For spin-1/2 fermions at half-filling on a ring lattice consisting of odd-numbered sites, the optimal flux turns out to be ±π/2. We prove this conclusion for Hubbard interacting fermions utilizing a generalized reflection positivity technique, which can lead to further applications on 2D nonbipartite lattices such as triangular and Kagome. At half-filling the optimal flux patterns on the triangular and Kagome lattice are ascertained to be ±[π/2, π/2], ±[π/2, π/2, 0], respectively (see the meaning of these notations in the main text). We also find that chirality emerges in these optimal flux states. Then, we verify these exact conclusions and further study some other fillings with the numerical exact diagonalization method. It is found that when it deviates from half-filling, Hubbard interactions can alter the optimal flux patterns on these lattices. Moreover, numerically observed emergent flux singularities driven by strong Hubbard interactions in the ground states— both in 1D and 2D—are discussed and interpreted as some kind of non-Fermi liquid feature.

Transition between dissipatively stabilized helical states

We analyze a $XXZ$ spin-1/2 chain which is driven dissipatively at its boundaries. The dissipative driving is modelled by Lindblad jump operators which only act on both boundary spins. In the limit of large dissipation, we find that the boundary spins are pinned to a certain value and at special values of the interaction anisotropy, the steady states are formed by a rank-2 mixture of helical states with opposite winding numbers. Contrarily to previous stabilization of topological states, these helical states are not protected by a gap in the spectrum of the Lindbladian. By changing the anisotropy, the transition between these steady states takes place via mixed states of higher rank. In particular, crossing the value of zero anisotropy a totally mixed state is found as the steady state. The transition between the different winding numbers via mixed states can be seen in the light of the transitions between different topological states in dissipatively driven systems. The results are obtained developing a perturbation theory in the inverse dissipative coupling strength and using the numerical exact diagonalization and matrix product state methods.

Ferromagnetism and spin excitations in topological Hubbard models with a flat band

We study the spin-1 excitation spectra of the flatband ferromagnetic phases in interacting topological insulators. As a paradigm, we consider a quarter filled square lattice Hubbard model whose free part is the $\pi$ flux state with topologically nontrivial and nearly-flat electron bands, which can realize either the Chern or $Z_2$ Hubbard model. By using the numerical exact diagonalization method with a projection onto the nearly-flat band, we obtain the ferromagnetic spin-1 excitation spectra for both the Chern and $Z_2$ Hubbard models, consisting of spin waves and Stoner continuum. The spectra exhibit quite distinct dispersions for both cases, in particular the spin wave is gapless for the Chern Hubbard model, while gapped for the $Z_2$ Hubbard model. Remarkably, in both cases, the nonflatness of the free electron bands introduces dips in the lower boundary of the Stoner continuum. It significantly renormalizes the energies of the spin waves around these dips downward and leads to roton-like spin excitations. We elaborate that it is the softening of the roton-like modes that destabilizes the ferromagnetic phase, and determine the parameter region where the ferromagnetic phase is stable.

Field dependence of THz spectra of effective models for α-RuCl3

We calculate polarized terahertz (THz) spectra of two effective models for a honeycomb-lattice magnet α-RuCl3 by using a numerical exact-diagonalization method. One of the two models is the ab initio model proposed in H.-S. Kim and H.-Y. Kee [Phys. Rev. B 93, 155143 (2016)] and the other is the large-|K| model that we have proposed by an empirical way in order to explain experimental results for α-RuCl3. We discuss the magnetic-field dependence of the lowest-excitation mode in the polarized THz spectra for the two models. We find that the energy gap of the lowest-excitation mode in both models does not close and increases almost linearly above the critical field, where the zigzag order is suppressed. From the obtained results, we point out that the low-energy excitation is mainly governed not by the Kitaev interaction but by the Heisenberg interaction and the off-diagonal interactions.

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.

Numerical exact diagonalization of singularity in the ground state of two-dimensional hydrogen atom

With the development of computing technology, numerical exact diagonalization method plays a vital role in modern computational condensed matter physics, especially in the research area of strongly correlated electron systems: it becomes a benchmark for other numerical computational techniques, such as quantum Monte Carlo, numerical renormalization group, density matrix renormalization group, and dynamic mean field theory. In this paper, we first numerically exactly diagonalize the three-dimensional hydrogen atom with the combination of finite-difference method, and find that the numerical wave function of ground state is in good agreement with the analytical calculations. We then turn to discuss the space dimension confinement hydrogen system, two-dimensional hydrogen atom, and notice that the numerical wave function is no longer in agreement with the analytical calculation, where the ground state wave function has a numerical singularity as radius approaches to zero. Compared with the case of the three-dimensional hydrogen atom, this issue mainly comes from the nature of space dimension confinement. To resolve such an issue of numerical singularity in two-dimensional hydrogen atom, we need to construct a new discrete and normalized Bessel function as a basis to study the ground state behavior of dimension confinement system based on the framework of Lanczos-type numerical exact diagonalization. The constructed normalized Bessel basis is orthogonal and discrete, and thus becomes suitable for practical calculation. Besides, these prominent properties of such a Bessel basis greatly reduce the complexity and difficulty in practical calculation, and thus makes computing work efficient. In addition, Lanczos-type numerical exact diagonalization method can extremely speed up the process of solving the eigenvalue equation. As a result, such a high efficient calculation of our method demonstrates the consistence between numerical and analytical ground state energy value, and the corresponding wave function with enough truncated basis number. Since this kind of numerical singularity occurs in many space dimension confinement systems, our finding for constructing a new discrete Bessel basis function may be helpful in studying the quantum systems with numerical singularity behaviors in wavefunctions in future. On the other hand, it should be pointed out that the Bessel basis is incorporated into the linear augment plane wave method in the density functional theory to study the electronic band structure of the condensed material and obtain high accurate results, especially in the theoretical prediction of topological insulators and in experimental realization as well.

Frustration Induced Noncollinear Magnetic Order Phase in One-Dimensional Heisenberg Chain with Alternating Antiferromagnetic and Ferromagnetic Next Nearest Neighbor Interactions

By using the coupled cluster method, the numerical exact diagonalization method, and the numerical density matrix renormalization group method, we investigated the properties of the one-dimensional Heisenberg chain with alternating antiferromagnetic and ferromagnetic next nearest neighbor interactions. In the classical limit, the ground state is in the collinear Neel state if a<1/2, while for a>1/2, there is an noncollinear canted state. For the quantum case, we found that, although the classical Neel state is absent, the canted state exists if the frustration parameter a exceeds a critical point ac1. The precise critical point ac1 can be determined by using the coupled cluster method and the numerical exact diagonalization method separately. The results of the coupled cluster method and the exact diagonalization method both disclose that the type of phase transition occurring at ac1 changes from a classical second-order transition to a quantum first-order transition due to quantum fluctuation. Although there is another critical point ac2 in a finite system at which the ground state evolves from the canted state to the collinear Neel plus ferromagnetic state, that state is absent because ac2 tends to infinity in the thermodynamic limit.

Coupled Cluster Treatment of the Alternating Bond Diamond Chain

By the analytical coupled cluster method (CCM), we study both the ground state and lowest-lying excited-state properties of the alternating bond diamond chain. The numerical exact diagonalization (ED) method is also applied to the chain to verify the accuracy of CCM results. The ED results show that the ground-state phase diagram contains two exact spin cluster solid ground states, namely, the tetramer-dimer (TD) state and dimer state, and the ferrimagnetic long-range-ordered state. We prove that the two exact spin cluster solid ground states can both be formed by CCM. Moreover, the exact spin gap in the TD state can be obtained by CCM. In the ferrimagnetic region, we find that the CCM results for some physical quantities, such as the ground-state energy, the sublattice magnetizations, and the antiferromagnetic gap, are comparable to the results obtained by numerical methods. The critical line dividing the TD state from the ferrimagnetic state is also given by CCM and is in perfect agreement with that determined by the ED method.

Analytical and numerical studies of the one-dimensional sawtooth chain

By using the analytical coupled cluster method, the numerical exact diagonalization method, and the numerical density matrix renormalization group method, we investigated the properties of the one-dimensional sawtooth chain. The results of the coupled cluster method based on Néel state demonstrate that the ground state is in the quasi-Néel-long-range order state when α < α c 1 . The translational symmetry of the ground state varies and the ground state evolves from the quasi-Néel-long-range order state to the dimerized state at the critical point α c 1 . The dimerized state is stable in the intermediate parameter region and vanishes at another critical point α c 2 . The results drawn from the exact diagonalization show that the precise critical points α c 1 and α c 2 can be determined by using the spin stiffness fidelity susceptibility and spin gap separately. We compared the results obtained by using the coupled cluster method based on canted state with those obtained based on spiral state, and found that the ground state of the sawtooth chain is in the quasi-canted state if α > α c 2 . The results of the coupled cluster method and the density matrix renormalization group method both disclose that the type of the quantum phase transition occurring at α c 2 belongs to the first-order transition.

Ground-State Phase Diagram of S = 2 Heisenberg Chains with Alternating Single-Site Anisotropy

The ground-state phase diagram of $S=2$ antiferromagnetic Heisenberg chains with coexisting uniform and alternating single-site anisotropies is investigated by the numerical exact diagonalization and density matrix renormalization group methods. We find the Haldane, large-$D$, N\'eel, period-doubled N\'eel, gapless spin fluid, quantized and partial ferrimagnetic phases. The Haldane phase is limited to the close neighborhood of the isotropic point. Within numerical accuracy, the transition from the gapless spin-fluid phase to the period-doubled N\'eel phase is a direct transition. Nevertheless, the presence of a narrow spin-gap phase between these two phases is suggested on the basis of the low-energy effective theory. The ferrimagnetic ground state is present in a wide parameter range. This suggests the realization of magnetized single-chain magnets with a uniform spin magnitude by controlling the environment of each magnetic ion without introducing ferromagnetic interactions.

Ground state phase diagram of anS=12two-leg Heisenberg spin ladder system with negative four-spin interaction

We investigate the ground-state phase diagram and critical properties of the $S=1/2$ two-leg Heisenberg spin ladder system with a negative four-spin interaction using a numerical exact diagonalization method. Using the perturbation theory in the strong negative rung-coupling limit, we derive an $S=1$ bilinear-biquadratic chain as an effective model. We discuss the ground-state phase diagram in this limit. Next we numerically determine a phase boundary between the rung singlet phase and the columnar dimer (CD) phase by the phenomenological renormalization group method, and one between the CD phase and the Haldane phase by the twisted boundary condition method. We confirm that the phase transition between the CD phase and the Haldane phase is of second order and this universality class is described by the $k=2$ $SU(2)$ Wess-Zumino-Novikov-Witten nonlinear $\ensuremath{\sigma}$ model, calculating the central charge and scaling dimensions.

Effect of interactions on two-dimensional Dirac fermions

Based on the Dirac equations in the two-dimensional $\pi-$ flux model, we study the interaction effects both in nontrivial gapped and gapless Dirac equations with numerical exact diagonalization method. In the presence of the nearest and next nearest neighbor interactions: for nontrivial gapped Dirac equation, the topological phase is robust and persists in a finite region of the phase diagram; while for gapless Dirac equation, charge-density-wave and stripe phases are identified and the phase diagram in $(V_1, V_2)$ plane is obtained. When the next-next-nearest neighbor interaction is further included to gapless Dirac equation, the topological phase expected in the mean-field theory is absent. Our results are related to the possibility of dynamically generating topological phase from the electronic correlations.

Spin frustration, charge ordering, and enhanced antiferromagnetism in TMTTF2SbF6

We theoretically investigate the effects of charge order and spin frustration on the spin ordering in TMTTF salts. Using first-principles band calculations, we find that a diagonal inter-chain transfer integral tq1, which causes spin frustration between the inter-chain dimers in the dimer-Mott insulating state, strongly depends on the choice of anion. Within the numerical Lanczos exact diagonalization method, we show that the ferroelectric charge order changes the role of tq1 from the spin frustration to the enhancement of the two-dimensionality in spin sector. The results indicate that tq1 assists the cooperative behavior between charge order and antiferromagnetic state observed in TMTTF2SbF6.

Numerical exact diagonalization study of triangulated kagome Heisenberg spin system

The thermodynamic properties and the magnetization under magnetic field at zero temperature of the spin-1/2 Heisenberg model on triangulated kagome lattice, which composed of two sublattices, are investigated by numerical exact diagonalization method for 18 and up to 27 spin clusters, respectively. The temperature dependence of magnetic susceptibility may be reproduced qualitatively with the weak ferromagnetic intersublattice nearest neighbor exchange coupling constant JAB as proposed by previous studies, although it is quantitatively insufficient in comparison with the experimental result. The magnetization under magnetic field shows the 5/9 plateau for every examined values of JAB, but 1/3 plateau, visible in the experiment, may be reproduced only for not so weak antiferromagnetic case of JAB. This discrepancy for JAB in those two qualities has also been recognized in previous studies on classical spin models and is not still resolved even for the present quantum spin system.

Optimized structure and thermodynamic properties of atomic clusters in the framework of the extended Hubbard model

By using a numerical exact diagonalization method, the properties of atomic clusters with atom number N=5 and N=6 are investigated in the framework of the extended Hubbard model. The optimized structure and the corresponding total spin S are obtained both as a function of Hubbard onsite interaction U, nearest-neighbor Coulomb repulsion V and filling number of electrons. Results show that with V increasing, the optimized structure of cluster turns into a chain or star-like structure with fewer bonds. The thermodynamic properties are also analyzed based on the distribution of energy levels of cluster with an optimized structure.

Thermoelectric power in one-dimensional Hubbard model

The thermoelectric power $S$ is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation functions of particle and energy current are singular within the model even at temperature $T&gt;0$, $S$ behaves regularly as a function of frequency $\ensuremath{\omega}$ and $T$. Dependence on the electron density $n$ below the half-filling reveals a change of sign of $S$ at ${n}_{0}=0.73\ifmmode\pm\else\textpm\fi{}0.07$ due to strong correlations, in the whole $T$ range considered. Approaching half-filling $S$ is holelike and can become large for $U⪢t$ although decreasing with $T$.