Exact Diagonalization Calculations Research Articles

Operator Formulation of Feynman Path Centroid Dynamics for Rotations.

An operator formulation of centroid molecular dynamics (CMD) for rotational degrees of freedom is presented. The quasi-density operator concept was introduced by Jang and Voth [J. Chem. Phys 111, 2357 (1999)] and is used to obtain a phase-space mapping without the need for discretized path integrals. The approach allows the calculation of approximate Kubo-transformed time correlation functions. The particle on a ring is chosen as an illustrative example. Numerical results demonstrate that the proposed approach leads to accurate results when compared with exact diagonalization calculations for linear operators. At very low temperatures, it is found that rotational CMD yields results that are in exact agreement with the quantum dynamics of a spin-1 system.

Singlet quantum phases of the frustrated spin-1/2 ladder with ferromagnetic (F) exchange in legs and alternating F-AF exchange in rungs

Ladders with 2N spins-1/2 and singlet (S = 0) ground states are studied numerically using exact diagonalization and density matrix renormalization group (DMRG) calculations. The curvatures E ″(s) of states with the lowest energy E(s) at spin s = S/N ≤ 1 are obtained in the thermodynamic limit. All states have E ″(s) > 0 in two phases, one with strong F exchange J F in rungs, the other with strong F exchange J L in legs. The Dimer phase with frustrated F exchanges has one or more states with E ″(s) < 0. All three phases have finite gaps to the lowest triplet state. The ladder at J F → ∞ is adiabatically connected to the spin-1 Heisenberg AF chain, and at J L → ∞ to the J 1 − J 2 model.

Trimer quantum spin liquid in a honeycomb array of Rydberg atoms

Quantum spin liquids are elusive but paradigmatic examples of strongly correlated quantum states that are characterized by long-range quantum entanglement. Recently, signatures of a gapped topological Z2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{\\mathbb{Z}}}_{2}$$\\end{document} spin liquid have been observed in a system of Rydberg atoms; however, the full capability of these platforms to realize quantum spin liquids extends far beyond this state alone. Here, we propose the realization of a different class of spin liquids in a honeycomb array of Rydberg atoms. Exploring the system’s quantum phase diagram using density-matrix renormalization group and exact diagonalization calculations, we identify several density-wave-ordered phases and a trimer spin liquid ground state with an emergent U(1) × U(1) local symmetry. This liquid state originates from superpositions of classical trimer configurations on the dual triangular lattice in the regime where third-nearest-neighbor atoms lie within the Rydberg blockade radius. Finally, we discuss the conditions to enhance the preparation fidelity of this state by a general Rydberg-blockade-based projection mechanism, test the robustness of the trimer spin liquid phase in a range of realistic parameters, and outline methods for its experimental detection.

Composite Fermi Liquid at Zero Magnetic Field in Twisted MoTe_{2}.

The pursuit of exotic phases of matter outside of the extreme conditions of a quantizing magnetic field is a long-standing quest of solid state physics. Recent experiments have observed spontaneous valley polarization and fractional Chern insulators in zero magnetic field in twisted bilayers of MoTe_{2}, at partial filling of the topological valence band (ν=-2/3 and -3/5). We study the topological valence band at half filling, using exact diagonalization and density matrix renormalization group calculations. We discover a composite Fermi liquid (CFL) phase even at zero magnetic field that covers a large portion of the phase diagram near twist angle ∼3.6°. The CFL is a non-Fermi liquid phase with metallic behavior despite the absence of Landau quasiparticles. We discuss experimental implications including the competition between the CFL and a Fermi liquid, which can be tuned with a displacement field. The topological valence band has excellent quantum geometry over a wide range of twist angles and a small bandwidth that is, remarkably, reduced by interactions. These key properties stabilize the exotic zero field quantum Hall phases. Finally, we present an optical signature involving "extinguished" optical responses that detects Chern bands with ideal quantum geometry.

Phase transition in bilayer quantum Hall system with opposite magnetic field

We construct a mapped bilayer quantum Hall system to realize the proposal that two nearly flatbands have opposite Chern numbers. For the C = ±1 case, the two Landau levels of the bilayer experience opposite magnetic fields. We consider a mapped bilayer quantum Hall system at total filling where the intralayer interaction is repulsive and the interlayer interaction is attractive. We take exact diagonalization (ED) calculations on a torus to study the phase transition when the separation distance d/lB is driven. The critical point at d c/lB = 0.68 is characterized by a collapse of degeneracy and a crossing of energy levels. In the region d/lB < d c/lB , the states of each level are highly degenerate. The pair-correlation function indicates electrons with opposite pseudo-spins are strong correlated at r = 0. We find an exciton stripe phase composed of bound pairs. The ferromagnetic ground state is destroyed by the strong effective attractive potential. An electron composite-Fermion (eCF) and a hole composite Fermion (hCF) are tightly bound. In the region d/lB > d c/lB , a crossover from the d → d c limit to the large d limit is observed. The electron and hole composite Fermion liquids (CFL) are realized by composite Fermions (CF) which attach opposite fluxes, respectively.

Average entanglement entropy of midspectrum eigenstates of quantum-chaotic interacting Hamiltonians.

To which degree the average entanglement entropy of midspectrum eigenstates of quantum-chaotic interacting Hamiltonians agrees with that of random pure states is a question that has attracted considerable attention in the recent years. While there is substantial evidence that the leading (volume-law) terms are identical, which and how subleading terms differ between them is less clear. Here we carry out state-of-the-art full exact diagonalization calculations of clean spin-1/2 XYZ and XXZ chains with integrability breaking terms to address this question in the absence and presence of U(1) symmetry, respectively. We first introduce the notion of maximally chaotic regime, for the chain sizes amenable to full exact diagonalization calculations, as the regime in Hamiltonian parameters in which the level spacing ratio, the distribution of eigenstate coefficients, and the entanglement entropy are closest to the random matrix theory predictions. In this regime, we carry out a finite-size scaling analysis of the subleading terms of the average entanglement entropy of midspectrum eigenstates when different fractions ν of the spectrum are included in the average. We find indications that, for ν→0, the magnitude of the negative O(1) correction is only slightly greater than the one predicted for random pure states. For finite ν, following a phenomenological approach, we derive a simple expression that describes the numerically observed ν dependence of the O(1) deviation from the prediction for random pure states.

Magnetism and quantum melting in moiré-material Wigner crystals

Semiconductor moir\'e materials host generalized Wigner crystal states at a series of fractional fillings, originating from localization of electrons in a subset of moir\'e sites in order to minimize long-range Coulomb interactions. Using exact diagonalization calculations, this paper studies the interplay between spin and charge degrees of freedom that gives rise to different magnetic orders within the crystalline states at fillings $\ensuremath{\nu}$=1/3 and $\ensuremath{\nu}$=2/3. The authors provide effective spin model descriptions of those phases, also addressing their Mott-Wigner melting transitions.

Higher-order topological insulator in a modified Haldane-Hubbard model

We investigate the ground-state phase diagram of a modified spinless Haldane-Hubbard model, with broken threefold rotational symmetry, employing exact diagonalization calculations. The interplay of asymmetry, interactions, and topology gives rise to a rich phase diagram. The noninteracting limit of the Hamiltonian exhibits a higher-order topological insulator characterized by the existence of corner modes, in contrast to known chiral edge metallic states of the standard Haldane model. Our investigation demonstrates that these symmetry-protected states are robust to the presence of finite interactions. Furthermore, in certain regimes of parameters, we show that a topological Mott insulator exists in this model, where a nontrivial topological bulk coexists with an interaction-driven charge-density wave, whose emergence is characterized by a ${Z}_{2}$-symmetry breaking within the $3d\text{-Ising}$ universality class.

Supergravity model of the Haldane-Rezayi fractional quantum Hall state

Supersymmetry and supergravity were invented in the 1970s to solve fundamental problems in high-energy physics. Even though neither of these ideas has yet been confirmed in high-energy and cosmology experiments, they have been beneficial in constructing numerous theoretical models including superstring theory. Despite the absence of supersymmetry in particle physics, it can potentially emerge in exotic phases of strongly correlated condensed matter systems. In this paper, we propose a supergravity model that describes the low-energy physics of the Haldane-Rezayi state, a gapless quantum Hall state that occurs in a half-filled Landau level. We show that the corresponding edge modes of the Haldane-Rezayi state and the Girvin-MacDonald-Platzman algebra appear naturally in the supergravity model. Finally, we substantiate our theoretical findings with numerical exact diagonalization calculations that support the appearance of the emergent graviton and gravitino excitations in the Haldane-Rezayi state.

Determination of superexchange interactions for the CuO2 chains in LiCu2O2

Starting from ab initio calculations, we derive a five-band Hubbard model to describe the ${\mathrm{CuO}}_{2}$ chains of ${\mathrm{LiCu}}_{2}{\mathrm{O}}_{2}$. This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor ${J}_{1}$ and next-nearest-neighbor ${J}_{2}$ interactions, combining perturbation theory, exact diagonalization calculations, and density matrix renormalization group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.

Achieving the quantum field theory limit in far-from-equilibrium quantum link models

Realizations of gauge theories in setups of quantum synthetic matter open up the possibility of probing salient exotic phenomena in condensed matter and high-energy physics, along with potential applications in quantum information and science technologies. In light of the impressive ongoing efforts to achieve such realizations, a fundamental question regarding quantum link model regularizations of lattice gauge theories is how faithfully they capture the quantum field theory limit of gauge theories. Recent work \cite{zache2021achieving} has shown through analytic derivations, exact diagonalization, and infinite matrix product state calculations that the low-energy physics of 1+1D U(1) quantum link models approaches the quantum field theory limit already at small link spin length S. Here, we show that the approach to this limit also lends itself to the far-from-equilibrium quench dynamics of lattice gauge theories, as demonstrated by our numerical simulations of the Loschmidt return rate and the chiral condensate in infinite matrix product states, which work directly in the thermodynamic limit. Similar to our findings in equilibrium that show a distinct behavior between half-integer and integer link spin lengths, we find that criticality emerging in the Loschmidt return rate is fundamentally different between half-integer and integer spin quantum link models in the regime of strong electric-field coupling. Our results further affirm that state-of-the-art finite-size ultracold-atom and NISQ-device implementations of quantum link lattice gauge theories have the real potential to simulate their quantum field theory limit even in the far-from-equilibrium regime.

Many-body localization of Z3 Fock parafermions

We study the effects of a random magnetic field on a one-dimensional (1D) spin-1 chain with correlated nearest-neighbor XY interaction. We show that this spin model can be exactly mapped onto the 1D disordered tight-binding model of ${\mathbb{Z}}_{3}$ Fock parafermions (FPFs), exotic anyonic quasiparticles that generalize usual spinless fermions. Thus, we have a peculiar case of a disordered Hamiltonian that despite being bilinear in the creation and annihilation operators, exhibits a many-body localization (MBL) transition owing to the nontrivial statistics of FPFs. This is in sharp contrast to conventional bosonic and fermionic quadratic disordered Hamiltonians that show single-particle (Anderson) localization. We perform finite-size exact diagonalization calculations of level-spacing statistics, fractal dimensions, and entanglement entropy, and provide convincing evidence for the MBL transition at finite disorder strength.

Emergence of Spinons in Layered Trimer Iridate Ba_{4}Ir_{3}O_{10}.

Spinons are well known as the elementary excitations of one-dimensional antiferromagnetic chains, but means to realize spinons in higher dimensions is the subject of intense research. Here, we use resonant x-ray scattering to study the layered trimer iridate Ba_{4}Ir_{3}O_{10}, which shows no magnetic order down to 0.2K. An emergent one-dimensional spinon continuum is observed that can be well described by XXZ spin-1/2 chains with a magnetic exchange of ∼55 meV and a small Ising-like anisotropy. With 2% isovalent Sr doping, magnetic order appears below T_{N}=130 K along with sharper excitations in (Ba_{1-x}Sr_{x})_{4}Ir_{3}O_{10}. Combining our data with exact diagonalization calculations, we find that the frustrated intratrimer interactions effectively reduce the system into decoupled spin chains, the subtle balance of which can be easily tipped by perturbations such as chemical doping. Our results put Ba_{4}Ir_{3}O_{10} between the one-dimensional chain and two-dimensional quantum spin liquid scenarios, illustrating a new way to suppress magnetic order and realize fractional spinons.

One-particle entanglement for one-dimensional spinless fermions after an interaction quantum quench

Particle entanglement provides information on quantum correlations in systems of indistinguishable particles. Here, we study the one particle entanglement entropy for an integrable model of spinless, interacting fermions both at equilibrium and after an interaction quantum quench. Using both large scale exact diagonalization and time dependent density matrix renormalization group calculations, we numerically compute the one body reduced density matrix for the J-V model, as well as its post-quench dynamics. We include an analysis of the fermionic momentum distribution, showcasing its time evolution after a quantum quench. Our numerical results, extrapolated to the thermodynamic limit, can be compared with field theoretic bosonization in the Tomonaga-Luttinger liquid regime. Excellent agreement is obtained using an interaction cutoff that can be determined uniquely in the ground state.

Quasimolecular electronic structure of the spin-liquid candidate Ba3InIr2O9

The mixed-valent iridate Ba3InIr2O9 has been discussed as a promising candidate for quantum spin-liquid behavior. The compound exhibits Ir$^{4.5+}$ ions in face-sharing IrO6 octahedra forming Ir2O9 dimers with three t2g holes per dimer. Our results establish Ba3InIr2O9 as a cluster Mott insulator. Strong intra-dimer hopping delocalizes the three t2g holes in quasi-molecular dimer states while inter-dimer charge fluctuations are suppressed by Coulomb repulsion. The magnetism of Ba3InIr2O9 emerges from spin-orbit entangled quasi-molecular moments with yet unexplored interactions, opening up a new route to unconventional magnetic properties of 5d compounds. Using single-crystal x-ray diffraction we find the monoclinic space group C2/c already at room temperature. Dielectric spectroscopy shows insulating behavior. Resonant inelastic x-ray scattering (RIXS) reveals a rich excitation spectrum below 1.5 eV with a sinusoidal dynamical structure factor that unambiguously demonstrates the quasi-molecular character of the electronic states. Below 0.3 eV, we observe a series of excitations. According to exact diagonalization calculations, such low-energy excitations reflect the proximity of Ba3InIr2O9 to a hopping-induced phase transition based on the condensation of a quasi-molecular spin-orbit exciton. The dimer ground state roughly hosts two holes in a bonding j=1/2 orbital and the third hole in a bonding j=3/2 orbital.

Effect of next to next-nearest-neighbor (NNNN) hopping interaction in mixed valence systems and study of the thermodynamic properties

The extended Falicov-Kimball model containing the next to next-nearest-neighbor hopping interaction (NNNN) is investigated using the exact diagonalization calculations in two dimensions. The f-electron density nf with the energy of f-level Ef is investigated using the allowable exact solutions. The temperature dependency of thermodynamical parameters such as specific heat(C) and entropy (S) are also studied here. The significant observations are (i) a discontinuous valence transition (insulator-to-metal) at a certain energy of f-level (Ec ) which varies with the value of NNNN interaction term (t 3), (ii) disorderedness of the system with the increasing value of t 3, (iii) the structures of single and double peaks in the specific heat versus temperature graphs varying with t 3 and E respectively.

Excited-eigenstate entanglement properties of XX spin chains with random long-range interactions

Quantum information theoretical measures are useful tools for characterizing quantum dynamical phases. However, employing them to study excited states of random spin systems is a challenging problem. Here, we report results for the entanglement entropy (EE) scaling of excited eigenstates of random XX antiferromagnetic spin chains with long-range (LR) interactions decaying as a power law with distance with exponent $\alpha$. To this end, we extend the real-space renormalization group technique for excited states (RSRG-X) to solve this problem with LR interaction. For comparison, we perform numerical exact diagonalization (ED) calculations. From the distribution of energy level spacings, as obtained by ED for up to $N\sim 18$ spins, we find indications of a delocalization transition at $\alpha_c \approx 1$ in the middle of the energy spectrum. With RSRG-X and ED, we show that for $\alpha>\alpha^*$ the entanglement entropy (EE) of excited eigenstates retains a logarithmic divergence similar to the one observed for the ground state of the same model, while for $\alpha<\alpha^*$ EE displays an algebraic growth with the subsystem size $l$, $S_l\sim l^{\beta}$, with $0<\beta<1$. We find that $\alpha^* \approx 1$ coincides with the delocalization transition $\alpha_c$ in the middle of the many-body spectrum. An interpretation of these results based on the structure of the RG rules is proposed, which is due to {\it rainbow} proliferation for very long-range interactions $\alpha\ll 1$. We also investigate the effective temperature dependence of the EE allowing us to study the half-chain entanglement entropy of eigenstates at different energy densities, where we find that the crossover in EE occurs at $\alpha^* < 1$.

Fate of the non-Hermitian skin effect in many-body fermionic systems

We revisit the fate of the skin modes in many-body non-Hermitian fermionic systems. Contrary to the single-particle case, the many-body ground state cannot exhibit an exponential localization of all eigenstates due to the Pauli exclusion principle. However, asymmetry can still exist in the density profile, which can be quantified using the imbalance between the two halves of the system. Using the non-Hermitian Su-Schrieffer-Heeger (SSH) chain as an illustration, we show the existence of two distinct scaling regimes for the imbalance. In the first one, the imbalance grows linearly with the system size, as generically expected. In the second one, the imbalance saturates to a finite value. By combining high-precision exact diagonalization calculations and analytical arguments, we observe that the imbalance does not scale when the occupied bands can be deformed to their Hermitian limit. This suggests a direct connection between the corresponding bulk topological invariants and the skin effect in many-body systems. Importantly, this relation also holds for interacting systems.

Many-body localization transition in a frustrated XY chain

We show evidence of many-body localization (MBL) transition in a one-dimensional isotropic XY chain with a weak next-nearest-neighbor frustration in a random magnetic field. We perform finite-size exact diagonalization calculations of level-spacing statistics and fractal dimensions to characterize the MBL transition with increasing the random field amplitude. An equivalent representation of the model in terms of spinless fermions explains the presence of the delocalized phase by the appearance of an effective nonlocal interaction between the fermions. This interaction appears due to frustration provided by the next-nearest-neighbor hopping.

Excited quantum anomalous and spin Hall effect: dissociation of flat-bands-enabled excitonic insulator state

Quantum anomalous Hall effect (QAHE) and quantum spin Hall effect (QSHE) are two interesting physical manifestations of 2D materials that have an intrinsic nontrivial band topology. In principle, they are ground-state equilibrium properties characterized by Fermi level lying in a topological gap, below which all the occupied bands are summed to a non-zero topological invariant. Here, we propose theoretical concepts and models of ‘excited’ QAHE (EQAHE) and EQSHE generated by dissociation of an excitonic insulator (EI) state with complete population inversion (CPI), a unique many-body ground state enabled by two yin-yang flat bands (FBs) of opposite chirality hosted in a diatomic Kagome lattice. The two FBs have a trivial gap in between, i.e. the system is a trivial insulator in the single-particle ground-state, but nontrivial gaps above and below, so that upon photoexcitation the quasi-Fermi levels of both electrons and holes will lie in a nontrivial gap achieved by the CPI-EI state, as demonstrated by exact diagonalization calculations. Then dissociation of singlet and triplet EI state will lead to EQAHE and EQSHE, respectively. Realizations of yin-yang FBs in real materials are also discussed.