Numerical Diagonalization Research Articles

Ground States of Spin-1/2 Heisenberg Antiferromagnets with Frustration on a Diamond-Like-Decorated Square Lattice

We study the ground-state phase diagram of a Heisenberg model with spin $S=\frac{1}{2}$ on a diamond-like decorated square lattice. A diamond unit has two types of antiferromagnetic exchange interactions, and the ratio $\lambda$ between the length of the diagonal bond and that of the other four edges determines the strength of frustration. It has been pointed out [J. Phys. Soc. Jpn {\bf85}, 033705 (2016)] that the so-called tetramer-dimer states, which are expected to be stabilized in an intermediate region of $\lambda_{\rm c}<\lambda<2$, are identical to the square-lattice dimer covering states, which ignited renewed interest in high-dimensional diamond-like decorated lattices. In order to determine the phase boundary $\lambda_{\rm c}$, we employ the modified spin wave method to estimate the energy of the ferrimagnetic state and obtain $\lambda_{\rm c}=0.974$. Our obtained magnetizations for spin-$\frac{1}{2}$ sites and for spin-1 sites are $m=0.398$ and $\tilde{m}=0.949$, and spin reductions are 20 \% and 5\%, respectively. This indicates that spin fluctuation is much smaller than that of the $S=\frac{1}{2}$ square-lattice antiferromagnet: thus, we can consider that our obtained ground-state energy is highly accurate. Further, our numerical diagonalization study suggests that other cluster states do not appear in the ground-state phase diagram.

Vibronic effects and destruction of exciton coherence in optical spectra of J-aggregates: A variational polaron transformation approach

Using a symmetry adapted polaron transformation of the Holstein Hamiltonian, we study the interplay of electronic excitation-vibration couplings, resonance excitation transfer interactions, and temperature in the linear absorption spectra of molecular J-aggregates. Semi-analytical expressions for the spectra are derived and compared with results obtained from direct numerical diagonalization of the Hamiltonian in the two-particle basis set representation. At zero temperature, we show that our polaron transformation reproduces both the collective (exciton) and single-molecule (vibrational) optical response associated with the appropriate standard perturbation limits. Specifically, for the molecular dimer excellent agreement with the spectra from the two-particle approach for the entire range of model parameters is obtained. This is in marked contrast to commonly used polaron transformations. Upon increasing the temperature, the spectra show a transition from the collective to the individual molecular features, which results from the thermal destruction of the exciton coherence.

An approximate analytical expression for the nuclear quadrupole transverse relaxation rate of half-integer spins in liquids

The nuclear quadrupole transverse relaxation process of half-integer spins in liquid samples is known to exhibit multi-exponential behaviors. Within the framework of Redfield’s relaxation theory, exact analytical expressions for describing such a process exist only for spin-3/2 nuclei. As a result, analyses of nuclear quadrupole transverse relaxation data for half-integer quadrupolar nuclei with spin >3/2 must rely on numerical diagonalization of the Redfield relaxation matrix over the entire motional range. In this work we propose an approximate analytical expression that can be used to analyze nuclear quadrupole transverse relaxation data of any half-integer spin in liquids over the entire motional range. The proposed equation yields results that are in excellent agreement with the exact numerical calculations.

Bound states of theϕ4model via the nonperturbative renormalization group

Using the nonperturbative renormalization group, we study the existence of bound states in the symmetry-broken phase of the scalar $\phi^4$ theory in all dimensions between two and four and as a function of the temperature. The accurate description of the momentum dependence of the two-point function, required to get the spectrum of the theory, is provided by means of the Blaizot--M\'endez-Galain--Wschebor approximation scheme. We confirm the existence of a bound state in dimension three, with a mass within 1% of previous Monte-Carlo and numerical diagonalization values.

Finite size effects in the averaged eigenvalue density of Wigner random-sign real symmetric matrices.

Nowadays, strict finite size effects must be taken into account in condensed matter problems when treated through models based on lattices or graphs. On the other hand, the cases of directed bonds or links are known to be highly relevant in topics ranging from ferroelectrics to quotation networks. Combining these two points leads us to examine finite size random matrices. To obtain basic materials properties, the Green's function associated with the matrix has to be calculated. To obtain the first finite size correction, a perturbative scheme is hereby developed within the framework of the replica method. The averaged eigenvalue spectrum and the corresponding Green's function of Wigner random sign real symmetric N×N matrices to order 1/N are finally obtained analytically. Related simulation results are also presented. The agreement is excellent between the analytical formulas and finite size matrix numerical diagonalization results, confirming the correctness of the first-order finite size expression.

Logarithmic minimal models with Robin boundary conditions

We consider general logarithmic minimal models , with coprime, on a strip of N columns with the (r, s) Robin boundary conditions introduced by Pearce, Rasmussen and Tipunin. On the lattice, these models are Yang–Baxter integrable loop models that are described algebraically by the one-boundary Temperley–Lieb algebra. The (r, s) Robin boundary conditions are a class of integrable boundary conditions satisfying the boundary Yang–Baxter equations which allow loop segments to either reflect or terminate on the boundary. The associated conformal boundary conditions are organized into infinitely extended Kac tables labelled by the Kac labels and . The Robin vacuum boundary condition, labelled by , is given as a linear combination of Neumann and Dirichlet boundary conditions. The general (r, s) Robin boundary conditions are constructed, using fusion, by acting on the Robin vacuum boundary with an (r, s)-type seam consisting of an r-type seam of width w columns and an s-type seam of width d = s − 1 columns. The r-type seam admits an arbitrary boundary field which we fix to the special value where is the crossing parameter. The s-type boundary introduces d defects into the bulk. We consider the commuting double-row transfer matrices and their associated quantum Hamiltonians and calculate analytically the boundary free energies of the (r, s) Robin boundary conditions. Using finite-size corrections and sequence extrapolation out to system sizes , the conformal spectrum of boundary operators is accessible by numerical diagonalization of the Hamiltonians. Fixing the parity of N for and restricting to the ground state sequences , with the inverse , we find that the conformal weights take the values where is given by the usual Kac formula. The (r, s) Robin boundary conditions are thus conjugate to scaling operators with half-integer values for the Kac label . Level degeneracies support the conjecture that the characters of the associated (reducible or irreducible) representations are given by Virasoro Verma characters.

Circulating current in 1D Hubbard rings with long-range hopping: Comparison between exact diagonalization method and mean-field approach

The interplay between Hubbard interaction, long-range hopping and disorder on persistent current in a mesoscopic one-dimensional conducting ring threaded by a magnetic flux ϕ is analyzed in detail. Two different methods, exact numerical diagonalization and Hartree–Fock mean field theory, are used to obtain numerical results from the many-body Hamiltonian. The current in a disordered ring gets enhanced as a result of electronic correlation and it becomes more significant when contributions from higher order hoppings, even if they are too small compared to nearest-neighbor hopping, are taken into account. Certainly this can be an interesting observation in the era of long-standing controversy between theoretical and experimental results of persistent current amplitudes. Along with these we also find half-flux quantum periodic current for some typical electron fillings and kink-like structures at different magnetic fluxes apart from ϕ=0 and ±ϕ0/2. The scaling behavior of current is also discussed for the sake of completeness of our present analysis.

Clues and criteria for designing a Kitaev spin liquid revealed by thermal and spin excitations of the honeycomb iridateNa2IrO3

Contrary to the original expectation, Na$_2$IrO$_3$ is not a Kitaev's quantum spin liquid (QSL) but shows a zig-zag-type antiferromagnetic order in experiments. Here we propose experimental clues and criteria to measure how a material in hand is close to the Kitaev's QSL state. For this purpose, we systematically study thermal and spin excitations of a generalized Kitaev-Heisenberg model studied by Chaloupka $et$ $al$. in Phys. Rev. Lett. 110, 097204 (2013) and an effective ab initio Hamiltonian for Na$_2$IrO$_3$ proposed by Yamaji $et$ $al$. in Phys. Rev. Lett. 113, 107201 (2014), by employing a numerical diagonalization method. We reveal that closeness to the Kitaev's QSL is characterized by the following properties, besides trivial criteria such as reduction of magnetic ordered moments and Neel temperatures: (1) Two peaks in the temperature dependence of specific heat at $T_{\ell}$ and $T_h$ caused by the fractionalization of spin to two types of Majorana fermions. (2) In between the double peak, prominent plateau or shoulder pinned at $(R/2)\ln 2$ in the temperature dependence of entropy, where $R$ is the gas constant. (3) Failure of the linear spin wave approximation at the low-lying excitations of dynamical structure factors. (4) Small ratio $T_{\ell}/T_h$ close to or less than 0.03. According to the proposed criteria, Na$_2$IrO$_3$ is categorized to a compound close to the Kitaev's QSL, and is proven to be a promising candidate for the realization of the QSL if the relevant material parameters can further be tuned by making thin film of Na$_2$IrO$_3$ on various substrates or applying axial pressure perpendicular to the honeycomb networks of iridium ions. Applications of these characterization to (Na$_{1-x}$Li$_x$)$_2$IrO$_3$ and other related materials are also discussed.

Band structure of a three-dimensional topological insulator quantum wire in the presence of a magnetic field

By means of a numerical diagonalization approach, we calculate the electronic structure of a three-dimensional topological insulator (3DTI) quantum wire (QW) in the presence of a magnetic field. The QW can be viewed as a 3DTI film with lateral surfaces, when its rectangular cross section has a large aspect ratio. Our calculation indicates that nonchiral edge states emerge because of the confined states at the lateral surfaces. These states completely cover the valence band region among the Landau levels, which reasonably account for the absence of the quantum Hall effect in the relevant experimental works. In an ultrathin 3DTI film, inversion between the electron-type and hole-type bands occurs, which leads to the so-called pseudo-spin Hall effect. In a 3DTI QW with a square cross section, a tilting magnetic field can establish well-defined Landau levels in all four surfaces. In such a case, the quantum Hall edge states are localized at the square corners, characterized by the linearly crossing one-dimensional band profile. And they can be shifted between the adjacent corners by simply rotating the magnetic field.

Many-body localization and thermalization: Insights from the entanglement spectrum

We study the entanglement spectrum in the many body localizing and thermalizing phases of one and two dimensional Hamiltonian systems, and periodically driven `Floquet' systems. We focus on the level statistics of the entanglement spectrum as obtained through numerical diagonalization, finding structure beyond that revealed by more limited measures such as entanglement entropy. In the thermalizing phase the entanglement spectrum obeys level statistics governed by an appropriate random matrix ensemble. For Hamiltonian systems this can be viewed as evidence in favor of a strong version of the eigenstate thermalization hypothesis (ETH). Similar results are also obtained for Floquet systems, where they constitute a result `beyond ETH', and show that the corrections to ETH governing the Floquet entanglement spectrum have statistical properties governed by a random matrix ensemble. The particular random matrix ensemble governing the Floquet entanglement spectrum depends on the symmetries of the Floquet drive, and therefore can depend on the choice of origin of time. In the many body localized phase the entanglement spectrum is also found to show level repulsion, following a semi-Poisson distribution (in contrast to the energy spectrum, which follows a Poisson distribution). This semi-Poisson distribution is found to come mainly from states at high entanglement energies. The observed level repulsion only occurs for interacting localized phases. We also demonstrate that equivalent results can be obtained by calculating with a single typical eigenstate, or by averaging over a microcanonical energy window - a surprising result in the localized phase. This discovery of new structure in the pattern of entanglement of localized and thermalizing phases may open up new lines of attack on many body localization, thermalization, and the localization transition.

Helical currents in metallic Rashba strips

We study the texture of helical currents in metallic planar strips in the presence of Rashba spin-orbit coupling (RSOC) on the lattice at zero temperature. In the noninteracting case, and in the absence of external electromagnetic sources, we determine by exact numerical diagonalization of the single-particle Hamiltonian, the distribution across the strip section of these Rashba helical currents (RHC) as well as their sign oscillation, as a function of the RSOC strength, strip width, electron filling, and strip boundary conditions. Then, we study the effects of charge currents introduced into the system by an Aharonov-Bohm flux for the case of rings or by a voltage bias in the case of open strips. The former setup is studied by variational Monte Carlo, and the later, by the time-dependent density-matrix-renormalization group technique. Particularly for strips formed by two, three and four coupled chains, we show how these RHC vary in the presence of such induced charge current, and how their differences between spin-up and spin-down electron currents on each chain, help to explain the distribution across the strip of charge currents, both of the spin conserving and the spin flipping types. We also predict the appearance of polarized charge currents on each chain. Finally, we show that these Rashba helical currents and their derived features remain in the presence of an on-site Hubbard repulsion as long as the system remains metallic, at quarter filling, and even at half-filling where a Mott-Hubbard metal-insulator transition occurs for large Hubbard repulsion.

Non-Hermitian localization in biological networks.

We explore the spectra and localization properties of the N-site banded one-dimensional non-Hermitian random matrices that arise naturally in sparse neural networks. Approximately equal numbers of random excitatory and inhibitory connections lead to spatially localized eigenfunctions and an intricate eigenvalue spectrum in the complex plane that controls the spontaneous activity and induced response. A finite fraction of the eigenvalues condense onto the real or imaginary axes. For large N, the spectrum has remarkable symmetries not only with respect to reflections across the real and imaginary axes but also with respect to 90^{∘} rotations, with an unusual anisotropic divergence in the localization length near the origin. When chains with periodic boundary conditions become directed, with a systematic directional bias superimposed on the randomness, a hole centered on the origin opens up in the density-of-states in the complex plane. All states are extended on the rim of this hole, while the localized eigenvalues outside the hole are unchanged. The bias-dependent shape of this hole tracks the bias-independent contours of constant localization length. We treat the large-N limit by a combination of direct numerical diagonalization and using transfer matrices, an approach that allows us to exploit an electrostatic analogy connecting the "charges" embodied in the eigenvalue distribution with the contours of constant localization length. We show that similar results are obtained for more realistic neural networks that obey "Dale's law" (each site is purely excitatory or inhibitory) and conclude with perturbation theory results that describe the limit of large directional bias, when all states are extended. Related problems arise in random ecological networks and in chains of artificial cells with randomly coupled gene expression patterns.

Effect of electron–electron interaction on the magnetic moment and susceptibility of a parabolic GaAs quantum dot

The problem of a parabolically confined two-dimensional semiconductor GaAs quantum dot with two interacting electrons in the presence of an external magnetic field and the spin-Zeeman interaction is studied using a method of numerical diagonalization. The energy spectrum is calculated as a function of the magnetic field. The magnetic moment (M) and the magnetic susceptibility (χ) show zero temperature diamagnetic peaks due to the exchange induced singlet–triplet transitions. The position and the number of these peaks depend both on the confinement strength of the quantum dot and the strength of the electron–electron interaction (β).

Quantum Breathers in Anisotropy Ferromagnetic Chains with Second-Order Coupling

Under considering the next-nearest-neighbor interaction, quantum breathers in one-dimensional anisotropy ferromagnetic chains are theortically studied. By introducing the Dyson-Maleev transformation for spin operators, a map to a Heisenberg ferromagnetic spin lattice into an extended Bose–Hubbard model can be established. In the case of a small number of bosons, by means of the numerical diagonalization technique, the energy spectrum of the corresponding extended Bose–Hubbard model containing two bosons is calculated. When the strength of the single-ion anisotropy is enough large, a isolated single band appears. This isolated single band corresponds to two-boson bound state, which is the simplest quantum breather state. It is shown that the introduction of the next-nearest-neighbor interaction will lead to interesting band structures. In the case of a large number of bosons, by applying the time-dependent Hartree approximation, quantum breather states for the system is constructed. In this case, the effect of the next-nearest-neighbor interaction on quantum breathers is also analyzed.

Floquet thermalization: Symmetries and random matrix ensembles

We investigate the role of symmetries in determining the random matrix class describing quantum thermalization in a periodically driven many body quantum system. Using a combination of analytical arguments and numerical exact diagonalization, we establish that a periodically driven `Floquet' system can be in a different random matrix class to the instantaneous Hamiltonian. A periodically driven system can thermalize even when the instantaneous Hamiltonian is integrable. A Floquet system that thermalizes in general can display integrable behavior at commensurate driving frequencies. When the instantaneous Hamiltonian and Floquet operator both thermalize, the Floquet problem can be in the unitary class while the instantaneous Hamiltonian is always in the orthogonal class, and vice versa. We extract general principles regarding when a Floquet problem can thermalize to a different symmetry class to the instantaneous Hamiltonian. A (finite-sized) Floquet system can even display crossovers between different random matrix classes as a function of driving frequency.

Universal scaled Higgs-mass gap for the bilayer Heisenberg model in the ordered phase

The spectral properties for the bilayer quantum Heisenberg model were investigated with the numerical diagonalization method. In the ordered phase, there appears the massive Higgs excitation embedded in the continuum of the Goldstone excitations. Recently, it was claimed that the properly scaled Higgs mass is a universal constant in proximity to the critical point. Diagonalizing the finite-size cluster with $N \le 36$ spins, we calculated the dynamical scalar susceptibility $\chi_s"(\omega)$, which is rather insensitive to the Goldstone mode. A finite-size-scaling analysis of $\chi_s "(\omega)$ is made, and the universal (properly scaled) Higgs mass is estimated.

Quantum Two-breathers Formed by Ultracold Bosonic Atoms in Optical Lattices

Two-discrete breathers are the bound states of two localized modes that can appear in classical nonlinear lattices. I investigate the quantum signature of two-discrete breathers in the system of ultracold bosonic atoms in optical lattices, which is modeled as Bose–Hubbard model containing n bosons. When the number of bosons is small, I find numerically quantum two-breathers by making use of numerical diagonalization and perturbation theory. For the cases of a large number of bosons, I can successfully construct quantum two-breather states in the Hartree approximation.

Overlap distributions for quantum quenches in the anisotropic Heisenberg chain

The dynamics after a quantum quench is determined by the weights of the initial state in the eigenspectrum of the final Hamiltonian, i.e. by the distribution of overlaps in the energy spectrum. We present an analysis of such overlap distributions for quenches of the anisotropy parameter in the one-dimensional anisotropic spin-1/2 Heisenberg model (XXZ chain). We provide an overview of the form of the overlap distribution for quenches from various initial anisotropies to various final ones, using numerical exact diagonalization. We show that if the system is prepared in the antiferromagnetic Néel state (infinite anisotropy) and released into a non-interacting setup (zero anisotropy, XX point) only a small fraction of the final eigenstates gives contributions to the post-quench dynamics, and that these eigenstates have identical overlap magnitudes. We derive expressions for the overlaps, and present the selection rules that determine the final eigenstates having nonzero overlap. We use these results to derive concise expressions for time-dependent quantities (Loschmidt echo, longitudinal and transverse correlators) after the quench. We use perturbative analyses to understand the overlap distribution for quenches from infinite to small nonzero anisotropies, and for quenches from large to zero anisotropy.

Numerical model of Zeeman splitting of ro-vibrational lines in the fundamental band of NO molecule

This paper presents the results of calculation the LMR spectrograms of NO molecule in a variable magnetic field with maximum induction up to 6T for probed CO laser lines. For the simulation of the LMR spectrum a numerical model was developed. This model is based on the numerical diagonalization the matrix of the effective molecular Hamiltonian, which includes Zeeman operator corresponding to interaction an external magnetic field with NO molecule. The comparison of calculated and experimental spectrograms has shown that the numerical model is very reliable and can reproduce the location of absorption peaks measured in a damped oscillating magnetic field.

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.