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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Microscopic origin of temperature-dependent magnetism in spin-orbit-coupled transition metal compounds

A few 4 d and 5 d transition metal compounds with various electron fillings were recently found to exhibit magnetic susceptibilities χ and magnetic moments that deviate from the well-established Kotani model. This model has been considered for decades to be the canonical expression for descriing the temperature dependence of magnetism in systems with nonnegligible spin-orbit coupling effects. In this paper, we uncover the origin of such discrepancies and determine the applicability and limitations of the Kotani model by calculating the temperature dependence of the magnetic moments of a series of 4 d (Ru-based) and 5 d (W-based) systems at different electron fillings. For this purpose, we perform exact diagonalization of -derived relativistic multiorbital Hubbard models on finite clusters and compute their magnetic susceptibilities. Comparison with experimentally measured magnetic properties indicates that contributions such as a temperature-independent χ 0 background, crystal field effects, Coulomb and Hund's couplings, and intersite interactions—not included in the Kotani model—are especially crucial for correctly describing the temperature dependence of χ and magnetic moments at various electron fillings in these systems. Based on our results, we propose a generalized approach beyond the Kotani model to accurately describe their magnetism. Published by the American Physical Society 2025

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Quantum state preparation with resolution refinement

We introduce a method called resolution refinement that allows one to bootstrap eigenstate preparation on a quantum computer. We first prepare an eigenstate of a low-resolution Hamiltonian using any method of choice. The eigenstate is then lifted to higher resolution and adiabatically evolved to produce the corresponding eigenstate of a higher-fidelity Hamiltonian. We give examples of resolution refinement applied to both single-particle basis states as well as a spatial lattice grid. For basis refinement, we compute few-body ground states of the Busch model for interacting particles in a harmonic trap in one dimension. For lattice refinement, we compute Hartree-Fock nuclear states for a central Woods-Saxon potential in three dimensions, and we compute bound states and continuum states in a multi-species Hubbard model of fermions in one dimension. In all cases, the method is efficient and requires an adiabatic evolution time that scales with the inverse of the energy gap times the square root of the system size. We show that this very favorable scaling arises from the fact that resolution refinement does not make large changes to the structure or energies of the low-energy eigenstates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Block orbital-selective Mott insulators: A spin excitation analysis

We present a comprehensive study of the spin excitations—as measured by the dynamical spin structure factor S(q,ω)—of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2×2 particular case was already found experimentally in the ladder material BaFe2Se3 that becomes superconducting under pressure. Here we discuss the electronic density as well as Hubbard and Hund coupling dependence of S(q,ω) using density matrix renormalization group method. Several interesting features were identified: (1) An acoustic (dispersive spin-wave) mode develops. (2) The spin-wave bandwidth establishes a new energy scale that is strongly dependent on the size of the magnetic island and becomes abnormally small for large clusters. (3) Optical (dispersionless spin excitation) modes are present for all block states studied here. In addition, a variety of phenomenological spin Hamiltonians have been investigated but none matches entirely our results that were obtained primarily at intermediate Hubbard U strengths. Our comprehensive analysis provides theoretical guidance and motivation to crystal growers to search for appropriate candidate materials to realize the block states, and to neutron scattering experimentalists to confirm the exotic dynamical magnetic properties unveiled here, with a rich mixture of acoustic and optical features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Correlator convolutional neural networks as an interpretable architecture for image-like quantum matter data

Image-like data from quantum systems promises to offer greater insight into the physics of correlated quantum matter. However, the traditional framework of condensed matter physics lacks principled approaches for analyzing such data. Machine learning models are a powerful theoretical tool for analyzing image-like data including many-body snapshots from quantum simulators. Recently, they have successfully distinguished between simulated snapshots that are indistinguishable from one and two point correlation functions. Thus far, the complexity of these models has inhibited new physical insights from such approaches. Here, we develop a set of nonlinearities for use in a neural network architecture that discovers features in the data which are directly interpretable in terms of physical observables. Applied to simulated snapshots produced by two candidate theories approximating the doped Fermi-Hubbard model, we uncover that the key distinguishing features are fourth-order spin-charge correlators. Our approach lends itself well to the construction of simple, versatile, end-to-end interpretable architectures, thus paving the way for new physical insights from machine learning studies of experimental and numerical data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such a scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Phonon-Mediated Long-Range Attractive Interaction in One-Dimensional Cuprates

Establishing a minimal microscopic model for cuprates is a key step towards the elucidation of a high-T c mechanism. By a quantitative comparison with a recent in situ angle-resolved photoemission spectroscopy measurement in doped 1D cuprate chains, our simulation identifies a crucial contribution from long-range electron-phonon coupling beyond standard Hubbard models. Using reasonable ranges of coupling strengths and phonon energies, we obtain a strong attractive interaction between neighboring electrons, whose strength is comparable to experimental observations. Additionally, nonlocal couplings play a significant role in the mediation of neighboring interactions. Considering the structural and chemical similarity between 1D and 2D cuprate materials, this minimal model with long-range electron-phonon coupling will provide important new insights on cuprate high-T c superconductivity and related quantum phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗
DOE OSTI2025

Attention to quantum complexity

The imminent era of error-corrected quantum computing demands robust methods to characterize quantum state complexity from limited, noisy measurements. We introduce the Quantum Attention Network (QuAN), a classical artificial intelligence (AI) framework leveraging attention mechanisms tailored for learning quantum complexity. Inspired by large language models, QuAN treats measurement snapshots as tokens while respecting permutation invariance. Combined with our parameter-efficient miniset self-attention block, this enables QuAN to access high-order moments of bit-string distributions and preferentially attend to less noisy snapshots. We test QuAN across three quantum simulation settings: driven hard-core Bose-Hubbard model, random quantum circuits, and toric code under coherent and incoherent noise. QuAN directly learns entanglement and state complexity growth from experimental computational basis measurements, including complexity growth in random circuits from noisy data. In regimes inaccessible to existing theory, QuAN unveils the complete phase diagram for noisy toric code data as a function of both noise types, highlighting AI’s transformative potential for assisting quantum hardware.

Kim, Hyejin [Cornell Univ., Ithaca, NY (United Sta↗
DOE OSTI2025

Probing the Kitaev honeycomb model on a neutral-atom quantum computer

Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly correlated fermions are central to our understanding of quantum chemistry and materials problems, and can lead to exotic, topological phases of matter. However, owing to the non-local nature of fermions, such models are challenging to simulate with qubit devices. Here we realize a digital quantum simulation architecture for two-dimensional fermionic systems based on reconfigurable atom arrays. We utilize a fermion-to-qubit mapping based on Kitaev’s model on a honeycomb lattice, in which fermionic statistics are encoded using long-range entangled states. We prepare these states efficiently using measurement and feedforward, realize subsequent fermionic evolution through Floquet engineering with tunable entangling gates interspersed with atom rearrangement, and improve results with built-in error detection. Leveraging this fermion description of the Kitaev spin model, we efficiently prepare topological states across its complex phase diagram and verify the non-Abelian spin-liquid phase by evaluating an odd Chern number. We further explore this two-dimensional fermion system by realizing tunable dynamics and directly probing fermion exchange statistics. Finally, we simulate strong interactions and study the dynamics of the Fermi–Hubbard model on a square lattice. These results pave the way for digital quantum simulations of complex fermionic systems for materials science, chemistry and high-energy physics.

atomic and molecular physics↗
DOE OSTI2021

Parametrized Hamiltonian simulation using quantum optimal control

Analog quantum simulation offers a hardware-specific approach to studying quantum dynamics, but mapping a model Hamiltonian onto the available device parameters requires matching the hardware dynamics. In this work, we introduce a paradigm for quantum Hamiltonian simulation that leverages digital decomposition techniques and optimal control to perform analog simulation. We validate this approach by constructing the optimal analog controls for a superconducting transmon device to emulate the dynamics of an extended Bose-Hubbard model. We demonstrate the role of control time, digital error, and pulse complexity, and we explore the accuracy and robustness of these controls. We conclude by discussing the opportunity for implementing this paradigm in near-term quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Evidence for valence-bond pairing in a one-dimensional two-orbital system

Valence bond (VB) states as the formation mechanism of Cooper pairs, eventually leading to high-temperature superconductivity, remain a controversial topic. Although various VB-like states find variational relevance in the description of specific spin models and quantum spin liquids, in the realm of many-body fermionic Hamiltonians, the evidence for such states as ground-state wave functions remains elusive, challenging the valence-bond pairing mechanism. Here, we present evidence of a VB ground state with pairing tendencies, particularly at finite doping. Here, we achieved this for the generic two-orbital Hubbard model in low dimension, where the VB states can be associated with the presence of the topological order manifested by edge states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Superconductivity in a system of interacting spinful semions

Noninteracting particles obeying certain fractional statistics have been predicted to exhibit superconductivity. We discuss the issue in an attractively interacting system of spinful semions on a lattice by numerically investigating the presence of off-diagonal long-range order at zero temperature. For this purpose we construct a Hubbard model wherein two semions with opposite spin can virtually coincide while maintaining consistency with the fractional braiding statistics. Clear off-diagonal long-range order is seen in the strong coupling limit, consistent with the expectation that a pair of semions obeys Bose statistics. We find that the semion system behaves similarly to a system of fermions with the same attractive Hubbard U interaction for a wide range of U, suggesting that semions also undergo a BCS to BEC crossover as a function of U.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Exact representations of many-body interactions with restricted-Boltzmann-machine neural networks

Restricted Boltzmann machines (RBMs) are simple statistical models defined on a bipartite graph which have been successfully used in studying more complicated many-body systems, both classical and quantum. In this work, we exploit the representation power of RBMs to provide an exact decomposition of many-body contact interactions into one-body operators coupled to discrete auxiliary fields. This construction generalizes the well known Hirsch's transform used for the Hubbard model to more complicated theories such as pionless effective field theory in nuclear physics, which we analyze in detail. Finally, we also discuss possible applications of our mapping for quantum annealing applications and conclude with some implications for RBM parameter optimization through machine learning.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Three-dimensional stacking of canted antiferromagnetism and pseudospin current in undoped Sr 2 IrO 4 : Symmetry analysis and microscopic model realization

Recent optical second-harmonic generation experiments observed unexpected broken spatial symmetries in the undoped spin-orbit Mott insulator Sr2 IrO4, leading to intensive debates on the nature of its ground state. Here we propose that it is a canted antiferromagnetism (CAF) with a hidden order of circulating staggered pseudospin current. Symmetry analysis shows that a proper c-axis stacking of the CAF and the pseudospin current lead to a magnetoelectric coexistence state that breaks the twofold rotation, inversion, and time-reversal symmetries, consistent with experimental observations. We construct a three-dimensional Hubbard model with spin-orbit coupling and structural distortion for the five localized 5d Wannier orbitals centered at Ir sites and demonstrate the microscopic realization of the desired coexistence state in a wide range of band parameters via a combination of self-consistent Hartree-Fock and variational calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Strong-coupling expansion of multi-band interacting models: Mapping onto the transverse-field J 1 - J 2 Ising model

We investigate a class of two-dimensional two-band microscopic models in which the inter-band repulsive interactions play the dominant role. We first demonstrate three different schemes of constraining the ratios between the three types of inter-band interactions – density-density, spin exchange, and pair-hopping – that render the model free of the fermionic sign-problem for any filling and, consequently, amenable to efficient Quantum Monte Carlo simulations. We then study the behavior of these sign-problem-free models in the strong-coupling regime. In the cases where spin-rotational invariance is preserved or lowered to a planar symmetry, the strong-coupling ground state is a quantum paramagnet. However, in the case where there is only a residual Ising symmetry, the strong-coupling expansion maps onto the transverse-field J 1 - J 2 Ising model, whose pseudospins are associated with local inter-band magnetic order. We show that by varying the band structure parameters within a reasonable range of values, a variety of ground states and quantum critical points can be accessed in the strong-coupling regime, some of which are not realized in the weak-coupling regime. Here, we compare these results with the case of the single-band Hubbard model, where only intra-band repulsion is present, and whose strong-coupling behavior is captured by a simple Heisenberg model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Using dynamic mode decomposition to predict the dynamics of a two-time non-equilibrium Green’s function

Computing the numerical solution of the Kadanoff–Baym equations, a set of nonlinear integral differential equations satisfied by the two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from equilibrium, is a challenging task. Recently, we have successfully applied dynamic mode decomposition (DMD) to construct a data driven reduced order model that can be used to extrapolate the time-diagonal of a two-time Green's function from numerical solutions of the KBE within a small time window. In this paper, we extend the previous work and use DMD to predict off-diagonal elements of the two-time Green's function. We partition the two-time Green's function into a number of one-time functions along the diagonal and subdiagonals of the two-time window as well as in horizontal and vertical directions. We use DMD to construct separate reduced order models to predict the dynamics of these one-time functions in a two-step procedure. We extrapolate along diagonal and several subdiagonals within a subdiagonal band of a two-time window in the first step. In the second step, we use DMD to extrapolate the Green's function outside of the sub-diagonal band. In conclusion, we demonstrate the efficiency and accuracy of this approach by applying it to a two-band Hubbard model problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Particle-hole asymmetry in the dynamical spin and charge responses of corner-shared 1D cuprates

Although many experiments imply that oxygen orbitals play an essential role in the high-temperature superconducting cuprates, their precise role in collective spin and charge excitations and superconductivity is not yet fully understood. Here, we study the doping-dependent dynamical spin and charge structure factors of single and multi-orbital (pd) models for doped one-dimensional corner-shared spin-chain cuprates using several numerically exact methods. In doing so, we determine the orbital composition of the collective spin and charge excitations of cuprates, with important implications for our understanding of these materials. For example, we observe a particle-hole asymmetry in the orbital-resolved charge excitations, which is directly relevant to resonant inelastic x-ray scattering experiments and not captured by the single-band Hubbard model. Our results imply that one must explicitly include the oxygen degrees of freedom in order to fully understand some experimental observations on cuprate materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗