Exact Diagonalization Results Research Articles

Ground-state properties of Na2IrO3 determined from an ab initio Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions

We investigate the ground state properties of $\mathrm{Na_2IrO_3}$ based on numerical calculations of the recently proposed {\it ab initio} Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study (Yamaji $\textit{et al.}$, Phys. Rev. Lett. $\textbf{113}$, 107201 (2014)), we apply two-dimensional density matrix renomalization group, and infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of the exact diagonalization results. The results consistently indicate that the ground state of $\mathrm{Na_2IrO_3}$ is a magnetically ordered state with zigzag configuration in agreement with experimental observations and the previous diagonalization study. Applications of the two independent methods in addition to the exact diagonalization study further uncover a consistent and rich phase diagram near the zigzag phase beyond the accessibility of the exact diagonalization. For example, in the parameter space away from the $\textit{ab initio}$ value of $\mathrm{Na_2IrO_3}$ controlled by the trigonal distortion, we find three phases: (i) an ordered phase with the magnetic moment aligned mutually in $120$ degrees orientation on every third hexagon, (ii) a magnetically ordered phase with a $16$-site unit-cell, and (iii) an ordered phase with presumably incommensurate periodicity of the moment. It suggests that potentially rich magnetic structures may appear in $A_\mathrm{2}\mathrm{IrO_3}$ compounds for $A$ other than Na. The present results also serve to establish the accuracy of the first-principles approach in reproducing the available experimental results thereby further contribute to find a route to realize the Kitaev spin liquid.

The spin-1 J1-J3 Heisenberg model on a triangular lattice

Motivated by the experimental data for NiGa2S4, the spin-1 Heisenberg model on a triangular lattice with the ferromagnetic nearest- and antiferromagnetic third-nearest-neighbor exchange interactions, J1 = −(1 − p)J and J3 = pJ, J > 0, is studied in the range 0 ≤ p ≤ 1. Mori’s projection operator technique and the Lanczos exact diagonalization are used. Mori’s method retains the rotation symmetry of spin components and does not anticipate any magnetic ordering. For zero temperature several phase transitions are observed. At pcr ≈ 0.2 the ground state is transformed from the ferromagnetic spin structure into a disordered state, which in its turn is changed to an antiferromagnetic long-range ordered state with the incommensurate ordering vector Q′ ≈ (1.16, 0) at p ≈ 0.31. With growing p the ordering vector moves along the X axis to the commensurate point Qc = (2π/3, 0) which is reached at p = 1. The final state with an antiferromagnetic long-range order can be conceived as four interpenetrating sublattices with the 120° spin structure on each of them. The model is able to describe the state with the incommensurate short-range order observed in NiGa2S4. To verify the used approach the ground state energy and corresponding spin-spin correlations are compared with exact-diagonalization results obtained with the SPINPACK code (the Lanczos exact diagonalization). Results of the two methods are in qualitative agreement.

Correlations and diagonal entropy after quantum quenches in XXZ chains

We study quantum quenches in the XXZ spin-$1/2$ Heisenberg chain from families of ferromagnetic and antiferromagnetic initial states. Using Bethe ansatz techniques, we compute short-range correlators in the complete generalized Gibbs ensemble (GGE), which takes into account all local and quasi-local conservation laws. We compare our results to exact diagonalization and numerical linked cluster expansion calculations for the diagonal ensemble finding excellent agreement and thus providing a very accurate test for the validity of the complete GGE. Furthermore, we compute the diagonal entropy in the post-quench steady state. By careful finite-size scaling analyses of the exact diagonalization results, we show that the diagonal entropy is equal to one half the Yang-Yang entropy corresponding to the complete GGE. Finally, the complete GGE is quantitatively contrasted with the GGE built using only the local conserved charges (local GGE). The predictions of the two ensembles are found to differ significantly in the case of ferromagnetic initial states. Such initial states are better suited than others considered in the literature to experimentally test the validity of the complete GGE and contrast it to the failure of the local GGE.

Band geometry, Berry curvature, and superfluid weight

We present a theory of the superfluid weight in multiband attractive Hubbard models within the Bardeen-Cooper-Schrieffer (BCS) mean field framework. We show how to separate the geometric contribution to the superfluid weight from the conventional one, and that the geometric contribution is associated with the interband matrix elements of the current operator. Our theory can be applied to systems with or without time reversal symmetry. In both cases the geometric superfluid weight can be related to the quantum metric of the corresponding noninteracting systems. This leads to a lower bound on the superfluid weight given by the absolute value of the Berry curvature. We apply our theory to the attractive Kane-Mele-Hubbard and Haldane-Hubbard models, which can be realized in ultracold atom gases. Quantitative comparisons are made to state of the art dynamical mean-field theory and exact diagonalization results.

Possible SU(3) chiral spin liquid on the kagome lattice

We propose an SU(3) symmetric Hamiltonian with short-range interactions on the Kagome lattice and show that it hosts an Abelian chiral spin liquid (CSL) state. We provide numerical evidence based on exact diagonalization to show that this CSL state is stabilized in an extended region of the parameter space and can be viewed as a lattice version of the Halperin 221 fractional quantum Hall (FQH) state of two-component bosons. We also construct a parton wave function for this CSL state and demonstrate that its variational energies are in good agreement with exact diagonalization results. The parton description further supports that the CSL is characterized by a chiral edge conformal field theory (CFT) of the SU(3)_1 Wess-Zumino-Witten type.

Finite-volume energy spectrum, fractionalized strings, and low-energy effective field theory for the quantum dimer model on the square lattice

We present detailed analytic calculations of finite-volume energy spectra, mean field theory, as well as a systematic low-energy effective field theory for the square lattice quantum dimer model. The analytic considerations explain why a string connecting two external static charges in the confining columnar phase fractionalizes into eight distinct strands with electric flux $\frac{1}{4}$. An emergent approximate spontaneously broken $SO(2)$ symmetry gives rise to a pseudo-Goldstone boson. Remarkably, this soft phonon-like excitation, which is massless at the Rokhsar-Kivelson (RK) point, exists far beyond this point. The Goldstone physics is captured by a systematic low-energy effective field theory. We determine its low-energy parameters by matching the analytic effective field theory with exact diagonalization results and Monte Carlo data. This confirms that the model exists in the columnar (and not in a plaquette or mixed) phase all the way to the RK point.

Linear dependencies between composite fermion states

The formalism of composite fermions (CFs) has been one of the most prominent and successful approaches to describing the fractional quantum Hall effect, in terms of trial many-body wave functions. Testing the accuracy of the latter typically involves rather heavy numerical comparison to exact diagonalization results. Thus, optimizing computational efficiency has been an important technical issue in this field. One generic (and not yet fully understood) property of the CF approach is that it tends to overcount the number of linearly independent candidate states for fixed sets of quantum numbers. Technically speaking, CF Slater determinants that are orthogonal before projection to the lowest Landau level, may lead to wave functions that are identical, or possess linear dependencies, after projection. This leads to unnecessary computations, and has been pointed out in the literature both for fermionic and bosonic systems. We here present a systematic approach that enables us to reveal all linear dependencies between bosonic compact states in the lowest CF ‘cyclotron energy’ sub-band, and almost all dependencies in higher sub-bands, at the level of the CF Slater determinants, i.e. before projection, which implies a major computational simplification. Our approach is introduced for so-called simple states of two-species rotating bosons, and then generalized to generic compact bosonic states, both one- and two-species. Some perspectives also apply to fermionic systems. The identities and linear dependencies we find, are analytically exact for ‘brute force’ projection in the disk geometry.

Efficient variational diagonalization of fully many-body localized Hamiltonians

We introduce a unitary matrix-product operator (UMPO) based variational method that approximately finds all the eigenstates of fully many-body localized (fMBL) one-dimensional Hamiltonians. The computational cost of the variational optimization scales linearly with system size for a fixed bond dimension of the UMPO ansatz. We demonstrate the usefulness of our approach by considering the Heisenberg chain in a strongly disordered magnetic field for which we compare the approximation to exact diagonalization results.

Approaching the quantum limit for plasmonics: linear atomic chains

Optical excitations in atomic-scale materials can be strongly mixed, with contributions from both single-particle transitions and collective response. This complicates the quantum description of these excitations, because there is no clear way to define their quantization. To develop a quantum theory for these optical excitations, they must first be characterized so that single-particle-like and collective excitations can be identified. Linear atomic chains, such as atom chains on surfaces, linear arrays of dopant atoms in semiconductors, or linear molecules, provide ideal testbeds for studying collective excitations in small atomic-scale systems. We use exact diagonalization to study the many-body excitations of finite (10 to 25) linear atomic chains described by a simplified model Hamiltonian. Exact diagonalization results can be very different from the density functional theory (DFT) results usually obtained. Highly correlated, multiexcitonic states, strongly dependent on the electron–electron interaction strength, dominate the exact spectral and optical response but are not present in DFT excitation spectra. The ubiquitous presence of excitonic many-body states in the spectra makes it hard to identify plasmonic excitations. A combination of criteria involving a many-body state’s transfer dipole moment, balance, transfer charge, dynamical response, and induced-charge distribution do strongly suggest which many-body states should be considered as plasmonic. This analysis can be used to reveal the few plasmonic many-body states hidden in the dense spectrum of low-energy single-particle-like states and many higher-energy excitonic-like states. These excitonic states are the predominant excitation because of the many possible ways to develop local correlations.

Crossover between few and many fermions in a harmonic trap

The properties of a balanced two-component Fermi gas in a one-dimensional harmonic trap are studied by means of the coupled-cluster method. For few fermions we recover the results of exact diagonalization, yet with this method we are able to study much larger systems. We compute the energy, the chemical potential, the pairing gap, and the density profile of the trapped clouds, smoothly mapping the crossover between the few-body and many-body limits. The energy is found to converge surprisingly rapidly to the many-body result for every value of the interaction strength. Many more particles are instead needed to give rise to the nonanalytic behavior of the pairing gap, and to smoothen the pronounced even-odd oscillations of the chemical potential induced by the shell structure of the trap.

Interaction-driven phases in a Dirac semimetal: exact diagonalization results

The interaction-driven phases in the Dirac semimetal (SM) of the π-flux model on the square lattice are studied with nearest-(NN), next-nearest-(NNN) and next-next-nearest-neighbor (NNNN) interactions using the exact diagonalization method. We find that the NN interaction drives a phase transition from the SM phase to a charge density wave insulator. In the presence of the NNN interaction, the system becomes an anisotropic SM for small interactions and an insulator with the stripe order for large ones. The NNNN interaction drives the Dirac SM to a dimmerized insulator. The interplay of the NNN and NNNN interactions is also studied. We find that the NNNN interaction firstly eliminates the effect of the NNN interaction and then develops its favorable order. In the calculations, the signature of the interaction-driven quantum anomalous Hall phase is not found.

Hubbard nanoclusters far from equilibrium

The Hubbard model is a prototype for strongly correlated many-particle systems, including electrons in condensed matter and molecules, as well as for fermions or bosons in optical lattices. While the equilibrium properties of these systems have been studied in detail, the nonequilibrium dynamics following a strong non-perturbative excitation only recently came into the focus of experiments and theory. It is of particular interest how the dynamics depend on the coupling strength and on the particle number and whether there exist universal features in the time evolution. Here, we present results for the dynamics of finite Hubbard clusters based on a selfconsistent nonequilibrium Green functions (NEGF) approach invoking the generalized Kadanoff--Baym ansatz (GKBA). We discuss the conserving properties of the GKBA with Hartree--Fock propagators in detail and present a generalized form of the energy conservation criterion of Baym and Kadanoff for NEGF. Furthermore, we demonstrate that the HF-GKBA cures some artifacts of prior two-time NEGF simulations. Besides, this approach substantially speeds up the numerical calculations and thus presents the capability to study comparatively large systems and to extend the analysis to long times allowing for an accurate computation of the excitation spectrum via time propagation. Our data obtained within the second Born approximation compares favorably with exact diagonalization results (available for up to 13 particles) and are expected to have predictive capability for substantially larger systems in the weak coupling limit.

Photoluminescence fine structures in the fractional quantum Hall effect regime

We investigate polarization-resolved fine structure in the photoluminescence (PL) in the fractional quantum Hall effect regime at $B=4$--6 T, where small Zeeman energy allows spin-depolarized ground states. We observe up to five distinct peaks with characteristic polarization and temperature dependence in the vicinity of $\ensuremath{\nu}=1/3$ and quenching of the PL from triplet charged quasiexcitons at around $\ensuremath{\nu}=1/4$. Those findings appear to be consistent with results of exact diagonalization on a Haldane sphere including all spin configurations and are understood to be PL from fractionally charged quasiexcitons.

Configuration-interaction Monte Carlo method and its application to the trapped unitary Fermi gas

We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave function in Fock space. The method provides an upper bound on the ground-state energy whose tightness depends on the choice of the guiding wave function. We argue that the antisymmetric geminal product class of wave functions is a good choice for guiding wave functions. We demonstrate our method for the trapped two-species fermionic cold atom system in the unitary regime of infinite scattering length using the particle-number projected Hartree-Fock-Bogoliubov wave function as the guiding wave function. We estimate the ground-state energy and energy-staggering pairing gap as a function of the number of particles. We compare our results with exact numerical diagonalization results and with previous fixed-node coordinate-space Monte Carlo calculations.

Symmetry in auxiliary-field quantum Monte Carlo calculations

We show how symmetry properties can be used to greatly increase the accuracy and efficiency in auxiliary-field quantum Monte Carlo (AFQMC) calculations of electronic systems. With the Hubbard model as an example, we study symmetry preservation in two aspects of ground-state AFQMC calculations, the Hubbard-Straonovich transformation and the form of the trial wave function. It is shown that significant improvement over state-of-the-art calculations can be achieved. In unconstrained calculations, the implementation of symmetry often leads to shorter convergence time and much smaller statistical errors, thereby a substantial reduction of the sign problem. Moreover, certain excited states become possible to calculate which are otherwise beyond reach. In calculations with constraints, the use of symmetry can reduce the systematic error from the constraint. It also allows release-constraint calculations, leading to essentially exact results in many cases. Detailed comparisons are made with exact diagonalization results. Accurate ground-state energies are then presented for larger system sizes in the two-dimensional repulsive Hubbard model.

MODIFIED SPIN-WAVE THEORY FOR THE FRUSTRATED HEISENBERG ANTIFERROMAGNET ON A SQUARE LATTICE

The effects of quantum fluctuations due to frustration between nearest neighbors and next-nearest neighbors of the quantum spin-half Heisenberg antiferromagnet on a square lattice are investigated by using the modified spin-wave theory (MSW). We have extended Takahashi's MSW theory, and studied the ground-state and finite-temperature properties of this model. The results calculated within this formalism on the thermodynamics agree quite well with the quantum Monte Carlo estimates, and exact diagonalization results. We have also compared the present method with the conventional spin wave theory.

Quantum stabilization of classically unstable plateau structures

Motivated by the intriguing report, in some frustrated quantum antiferromagnets, of magnetization plateaus whose simple collinear structure is {\it not} stabilized by an external magnetic field in the classical limit, we develop a semiclassical method to estimate the zero-point energy of collinear configurations even when they do not correspond to a local minimum of the classical energy. For the spin-1/2 frustrated square-lattice antiferromagnet, this approach leads to the stabilization of a large 1/2 plateau with "up-up-up-down" structure for J_2/J_1>1/2, in agreement with exact diagonalization results, while for the spin-1/2 anisotropic triangular antiferromagnet, it predicts that the 1/3 plateau with "up-up-down" structure is stable far from the isotropic point, in agreement with the properties of Cs_2CuBr_4.

Fluorescence dynamics and fine structure of dark excitons in semiconducting single-wall carbon nanotubes

Exact diagonalization results are reported for the bright and dark exciton structure of semiconducting single-wall carbon nanotubes in the framework of the Hubbard model combined with a small crystal approach for several values of the correlation coupling strength U/t. Our findings, in the low–intermediate correlation regime (1.5 < U/t < 2.1), show the presence of dark states above and below the first bright exciton |B〉 and can account for reported experimental values of deep triplet states below |B〉 and of a K-momentum singlet dark exciton above this state. In order to fit the temporal profile of the photoluminescence (PL) decay, a bottleneck mechanism is considered involving a few dark states, with the respective energy gaps correspondingly obtained in the above-mentioned correlation range. We find that a kinetic model with one dark state above and two below |B〉 is able to recover the observed biexponential features of the PL behaviour with a reasonable set of parameters. Within this model we attribute the long tail of the PL to a delayed luminescence process of the bright state caused by the nearby calculated dark states.

Spin cluster operator theory for the kagome lattice antiferromagnet

The spin-1/2 quantum antiferromagnet on the Kagome lattice provides a quintessential example in the strongly correlated electron physics where both effects of geometric frustration and quantum fluctuation are pushed to their limit. Among possible non-magnetic ground states, the valence bond solid (VBS) with a 36-site unit cell is one of the most promising candidates. A natural theoretical framework for the analysis of such VBS order is to consider quantum states on a bond connecting the nearest-neighboring sites as fundamental quantum modes of the system and treat them as effectively independent "bond particles." While correctly describing the VBS order in the ground state, this approach, known as the bond operator theory, significantly overestimates the lowest spin excitation energy. To overcome this problem, we take a next logical step in this paper to improve the bond operator theory and consider extended spin clusters as fundamental building blocks of the system. Depending on two possible configurations of the VBS order, various spin clusters are considered: (i) in the VBS order with staggered hexagonal resonance, we consider one spin cluster for a David star and two spin clusters with each composed of a perfect hexagon and three attached dimers, and (ii) in the VBS order with uniform hexagonal resonance, one spin cluster composed of a David star and three attached dimers. It is shown that the majority of low-energy spin excitations are nearly or perfectly flat in energy. With most of its weight coming from the David star, the lowest spin excitation has a gap much lower than the previous value obtained by the bond operator theory, narrowing the difference against exact diagonalization results.

Robustness of fractional quantum Hall states with dipolar atoms in artificial gauge fields

The robustness of fractional quantum Hall states is measured as the energy gap separating the Laughlin ground state from excitations. Using thermodynamic approximations for the correlation functions of the Laughlin state and the quasihole state, we evaluate the gap in a two-dimensional system of dipolar atoms exposed to an artificial gauge field. For Abelian fields, our results agree well with the results of exact diagonalization for small systems but indicate that the large value of the gap predicted [Phys. Rev. Lett. 94, 070404 (2005)] was overestimated. However, we are able to show that the small gap found in the Abelian scenario dramatically increases if we turn to non-Abelian fields squeezing the Landau levels.