Dynamic structure factor of one-dimensional proton conductors

Understanding which minimal effective model captures the essential physics of cuprates is a key step towards unraveling the mechanism behind high- T c superconductivity. Recent measurements of the dynamical spin structure factor (DSF) in cuprate ladder compounds have indicated the presence of an additional, attractive term in the single-band Hubbard model, potentially originating from electron-phonon interactions. Here, we demonstrate that similar DSF features can also be captured by t − J descriptions with a smaller attractive term. Motivated by this observation, we systematically investigate the strength and origin of different contributions to the single-band Hamiltonians by downfolding either from the three-band Emery model or the electron-phonon coupled Hubbard-Holstein model. For one-dimensional systems, we find that the extended versions of both single-band descriptions can reproduce the experimentally observed DSF signatures. Finally, we extend our analysis to two dimensions by comparing two-hole correlation functions for the different single-band models. Our results provide new insights into the long-standing question of which single-band Hamiltonian can capture the essential physics of cuprates.

For quantum spin systems in equilibrium, the dynamic structure factor (DSF) is among the most feature-packed experimental observables. However, from a theory perspective it is often hard to simulate in an unbiased and accurate way, especially for frustrated and high-dimensional models at intermediate temperature. To address this challenge, we compute the DSF from a dynamic extension of the high-temperature expansion to frequency moments. We focus on nearest-neighbor Heisenberg models with spin lengths S=1/2 and 1. We provide comprehensive benchmarks and consider a variety of frustrated two- and three-dimensional antiferromagnets as applications. In particular we shed new light on the anomalous intermediate temperature regime of the S=1/2 triangular lattice model and reproduce the DSF measured recently for the S=1 pyrochlore material NaCaNi_{2}F_{7}. An open-source numerical implementation for arbitrary lattice geometries is also provided.

Abstract The spectral function of density fluctuations, also known as the dynamic structure factor, of a monatomic cubic crystal with vacancies is derived from the macroscopic equations describing transport in crystalline solids. The resonances in the spectral function are identified as a Brillouin doublet of sound propagation, a central Rayleigh peak of heat diffusion (as found in perfect crystals), and another central sharp peak associated with vacancy diffusion. Analytical expressions for the heat and vacancy diffusivities, speeds of sound, and sound damping coefficients are obtained. The theoretical results are compared to molecular dynamics simulations of a face-centered cubic crystal of hard spheres.

Inelastic neutron scattering (INS) experiments utilizing modern time-of-flight spectrometers enable the comprehensive mapping of the energy ( E )- and momentum ( Q )-resolved dynamical structure factor of single crystals, probing both the lattice and magnetic excitations. Yet, the large size and complexity of four-dimensional INS data are challenging current analysis workflows, often resulting in an underutilization of the measured information. To help address this issue, this paper introduces new software interfaced with the Mantid framework, pathSQE , designed to streamline the processing, analysis and interpretation of 4D single-crystal INS data. By automating key tasks such as 1D/2D slicing, symmetrization, Brillouin zone folding, data visualization, prioritization and filtering, and comparisons with simulations, pathSQE facilitates and accelerates INS data analysis workflows. This paper outlines the features and implementation and provides several illustrations of the use of pathSQE on data collected on single crystals using direct-geometry time-of-flight spectrometers at the Spallation Neutron Source, including Ge, FeSi, MnO and SnS single-crystal measurements on the ARCS, HYSPEC and CNCS neutron spectrometers. Beyond streamlining post-experiment data processing, pathSQE establishes an automated and modular processing pipeline that could support future real-time experiment steering.

Abstract Spin-1/2 kagome antiferromagnets are leading candidates for realizing quantum spin liquid (QSL) ground states. While QSL ground states are predicted for the pure Heisenberg model, understanding the robustness of the QSL to additional interactions that may be present in real materials is a forefront question in the field. Here we employ large-scale density-matrix renormalization group simulations to investigate the effects of next-nearest neighbor exchange couplings J 2 and Dzyaloshinskii-Moriya interactions D , which are relevant to understanding the prototypical kagome materials herbertsmithite and Zn-barlowite. By utilizing clusters as large as XC12 and extrapolating the results to the thermodynamic limit, we precisely delineate the scope of the QSL phase, which remains robust across an expanded parameter range of J 2 and D . Direct comparison of the simulated static and dynamic spin structure factors with inelastic neutron scattering reveals the parameter space of the Hamiltonians for herbertsmithite and Zn-barlowite, and, importantly, provides compelling evidence that both materials exist within the QSL phase. These results establish a powerful convergence of theory and experiment in this most elusive state of matter.

Abstract We study analytically the dynamics of anisotropic active Brownian particles, and more precisely their intermediate scattering function (ISF). To this end, we develop a systematic closure scheme for the moment expansion of their Fokker–Planck equation. Starting from the coupled evolution of translational and orientational degrees of freedom, we derive equations for the density, polarization, and nematic tensor fields, which naturally generate an infinite hierarchy of higher-order moments. To obtain explicit solutions, we investigate truncation strategies and analyze closures at different orders. While the closure at lowest order yields Gaussian dynamics with an effective translational diffusion, closures at higher orders incorporate orientational correlations and reproduce non-Gaussian features in the ISF. By confronting these approximations with exact solutions based on spheroidal wave functions and with Brownian dynamics simulations, we identify their range of validity in terms of Péclet number, wavenumber, and observation timescales. An advantage of this method is its ability to yield approximate yet explicit expressions not only for the ISF but also for polarization and nematic fields, which are often neglected but relevant in scattering experiments and theoretical modeling. Beyond providing a practical guide to select the appropriate closure according to the spatiotemporal regime, our framework highlights the efficiency of moment-based approaches compared to exact yet implicit formulations. This strategy can be systematically extended to more complex situations, such as propulsion switching, confinement, or external fields, where functional bases for exact solutions are generally unavailable.

The dynamic structure factor (DSF) is a central quantity for interpreting a vast array of inelastic scattering experiments in chemistry and materials science, but its accurate simulation poses a considerable challenge for classical computational methods. In this work, we present a quantum algorithm and an end-to-end simulation framework to compute the DSF, providing a general approach for simulating momentum-resolved spectroscopies. We apply this approach to the simulation of electron energy loss spectroscopy (EELS) in the core-level electronic excitation regime, a spectroscopic technique offering sub-nanometer spatial resolution and capable of resolving element-specific information, crucial for analyzing battery materials. We derive a quantum algorithm for computing the DSF for EELS by evaluating the off-diagonal terms of the time-domain Green's function, enabling the simulation of momentum-resolved spectroscopies. To showcase the algorithm, we study the oxygen K-edge EELS spectrum of lithium manganese oxide (Li2MnO3), a prototypical cathode material for investigating the mechanisms of oxygen redox in battery materials. For a representative model of an oxygen-centered cluster of Li2MnO3 with an active space of 18 active orbitals, the algorithm requires a circuit depth of 3.25 × 108 T gates, 100 logical qubits, and roughly 104 shots.

Altermagnets are a new class of symmetry-compensated magnets with large spin splittings. Here, we show that the notion of altermagnetism extends beyond the realm of Landau-type order: we study exactly solvable Z_{2} quantum spin(-orbital) liquids (QSLs), which simultaneously support magnetic long-range order as well as fractionalization and Z_{2} topological order. Our symmetry analysis reveals that in this model three distinct types of "fractionalized altermagnets (AM^{*})" emerge, which can be distinguished by their residual symmetries. Importantly, the fractionalized excitations of these states carry an emergent Z_{2} gauge charge, which implies that they transform projectively under symmetry operations. Consequently, we show that "altermagnetic spin splittings" are now encoded in a momentum-dependent particle-hole asymmetry of the fermionic parton bands. We discuss consequences for experimental observables such as dynamical spin structure factors and (nonlinear) thermal and spin transport.

The Boson peak (BP), an excess of vibrational density of states, is ubiquitous for amorphous materials and is believed to hold the key to understanding the dynamics of glass and glass transition. Previous studies have established an energy scale for the BP, which is ~ 1-10 meV or ~ THz in frequency. However, so far, little is known about the momentum dependence or spatial correlation of the BP. Here, we report the observation of the BP in model Zr-Cu-Al metallic glasses over a wide range of momentum transfer, using inelastic neutron scattering, heat capacity, Raman scattering measurements, and molecular dynamics (MD) simulations. The BP energy is largely dispersionless; however, the BP intensity is found to scale with the static structure factor. Additional MD simulations with a generic Lennard-Jones potential confirm the same. Based on these results, an analytical expression for the dynamic structure factor is formulated for the BP excitation. Further analysis of the simulated disordered structures suggests that the BP is related to local structure fluctuations (e.g., in shear strain). Our results offer insights into the nature of the BP and provide guidance for the development of theories of amorphous materials.

We study the quantum hard-rods model and obtain compact analytical expressions for density form factors, and a semi-analytical treatment for dynamic and static structure factors calculations, greatly reducing computational complexity. We identify conditions under which these form factors vanish and analyze real-space correlations, confirming the model's Tomonaga-Luttinger liquid behavior. The results reveal universal features of low energy physics of a gapless quantum fluid and its relation to Luttinger liquid theory, providing precise benchmarks for numerical simulations. This work establishes quantum hard rods as an important testbed for theories of strongly correlated one-dimensional systems.

We develop a Fermi liquid theory of d-wave altermagnets and apply it to describe their collective excitation spectrum. We predict that in addition to a conventional undamped plasmon mode, where both spin components oscillate in phase, there is an acoustic plasmon (or demon) mode with out-of-phase spin dynamics. By analyzing the dynamical structure factor, we reveal a strong dependence of the demon's frequency and spectral weight both on the Landau parameters and on the direction of propagation. Notably, as a function of the propagation angle, we show that the acoustic mode evolves from a hidden state, which has zero spectral weight in the density excitation spectrum, to a weakly damped propagating demon mode and then (below a critical interaction parameter) to a Fano-demon mixed state, which is marked by a strong hybridization with particle-hole excitations and a corresponding asymmetric line shape in the structure factor. Our Letter paves the way for applications of altermagnetic materials in optospintronics by harnessing collective electron spin oscillations beyond traditional magnon spin waves.

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications. The workhorse of warm dense matter theory is thermal density functional theory (DFT), which, however, suffers from two limitations: (i) its accuracy can depend on the utilized exchange–correlation functional, which has to be approximated, and (ii) it is generally limited to single-electron properties such as the density distribution. Here, we present a new ansatz combining time-dependent DFT results for the dynamic structure factor See(q, ω) with static DFT results for the density response. This allows us to estimate the electron–electron static structure factor See(q) of warm dense hydrogen with high accuracy over a broad range of densities and temperatures. In addition to its value for the study of warm dense matter, our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.

In recent years, several groups have designed Autonomous Experiment (AE) models with the aim of using them as an alternative method for neutron scattering scanning. In an AE, Gaussian processes (GPs) are most frequently used due to their interpretability, their non-parametric nature, their universal approximation, and their closed-form predictive distribution. GPs have two key components, namely, the model for the likelihood of a neutron count knowing the underlying dynamic structure factor and the acquisition function. In this paper, we investigate the impact, on the quality of an AE, of the likelihood and acquisition function choices, in energy scans and (Q, ω) ones, with respect to the signal-over-noise ratio. While we hypothesized that the quality of GP predictions would decrease when the normal to Poisson likelihood approximation breaks down at low count rates, we found that the use of the correct Poisson likelihood does not improve the quality of the data collected, as well as yields very poor results in (Q, ω) scans at low count rates. In fact, the best results are obtained with a combination of normal likelihood, including the observation noise, and the change in variance acquisition function. In addition, we find that the performance, or quality of the predictive distribution, is a misleading measure of efficiency, that is, of the quality of the data collected.

Abstract Dynamic structure factor (DSF) is important for understanding excitations in many-body physics; it reveals information about the spectral and spatial correlations of fluctuations in quantum systems. Collective phenomena like quantum phase transitions of ultracold atoms are addressed by harnessing density fluctuations. Here, we calculate the DSF of a nonequilibrium spinless Bose-Hubbard model (BHM) from the perspective of dissipative phase transition (DPT) in a steady state. Our methodology uses a homogeneous mean-field approximation to make the single-site hierarchy simpler and applies the Lindbladian perturbation method (LPM) to go beyond the single site, limited by the ratio of the inter-site hopping term to the Liouvillian gap as a small parameter. Our results show that the DSF near a DPT point is characteristically different from that away from the transition point, providing a clear density spectral signature of the DPT. In addition to comparing the two numerical frameworks, the mean-field results serve as a benchmark for proof-of-principle robustness of LPM. Despite the numerical difficulty, our methodology provides a computationally accessible route for studying density fluctuations in an open lattice quantum system without requiring large-scale computation.

Abstract The measurement of the pairing gap is crucial for investigating the physical properties of superconductors or superfluids. We propose a strategy to measure the pairing gap through the dynamical excitations. With the random phase approximation (RPA), we study the dynamical excitations of a two-dimensional attractive Fermi–Hubbard model by calculating its dynamical structure factor. Two distinct collective modes emerge: a Goldstone phonon mode at transferred momentum q = [0,0] and a roton mode at q = [ π , π ]. The roton mode exhibits a sharp molecular peak in the low-energy regime. Notably, the area under the roton molecular peak scales with the square of the pairing gap, which holds even in three-dimensional and spin–orbit coupled (SOC) optical lattices. This finding suggests an experimental approach to measure the pairing gap in lattice systems by analyzing the dynamical structure factor at q = [ π , π ].

Studying the real-time dynamics of strongly correlated systems poses significant challenges, which have recently become more manageable thanks to advances in density matrix renormalization group (DMRG) and tensor network methods. A notable development in this area is the introduction of a complex-time evolution scheme for tensor network states, originally suggested for solving Anderson impurity model and designed to suppress the growth of entanglement under time evolution. In this study, we employ the complex-time evolution scheme to investigate the dynamics of one-dimensional spin systems, specifically the transverse-field Ising model (TFIM) and the XXZ model. Our analysis revisits the dynamic critical exponent z of the TFIM and explores the dynamical structure factor in both gapped and gapless states of the XXZ model. Importantly, the complex-time evolution reproduces the results of real-time evolution while mitigating the rapid growth of quantum entanglement typically associated with the latter. These results demonstrate that the combination of complex-time evolution and extrapolation provides a robust and efficient framework for studying the dynamics of complex quantum systems, enabling more comprehensive insights into their behavior.

Abstract Spin-density (charge) separation, marked by distinct propagation velocities of spin and density excitations, epitomizes strong correlations, historically confined to one-dimensional (1D) systems. The recent experimental work of Dhar et al (2025 Nature 642 53), using a weakly interacting 3D Bose–Einstein condensate of 133 Cs atoms confined in a 2D optical lattice to realize spin-density separation and demonstrate boson anyonization, motivates a deeper exploration into how dimensionality and interactions govern quantum correlations. In this work, we investigate this in two-component bosonic mixtures with finite-range interactions, probing 1D and 3D dynamics. Using path integral effective field theory within the one-loop approximation, we derive analytical expressions for zero-temperature ground-state energy and quantum depletion, seamlessly recovering contact interaction results in the contact limit. By crafting an effective action for decoupled density and spin modes, we compute dynamic structure factors (DSFs), revealing how finite-range interactions sculpt spin-density separation. A pivotal finding is the dimensionality-driven divergence in DSF peak dynamics: in 1D, peaks ascend to higher frequencies with increasing interaction strength, yielding sharp responses; in 3D, peaks descend to lower frequencies, with broader density wave profiles. These insights highlight dimensionality’s critical role in collective excitations and provide a robust theoretical blueprint for probing interaction-driven quantum phenomena via Bragg spectroscopy, paving new pathways for the exploration of dimensionally tuned quantum correlations in ultracold quantum gases.

Many magnetic materials are predicted to exhibit bosonic topological edge modes in their excitation spectra, because of the nontrivial topology of their magnon, triplon, or other quasiparticle band structures. However, there is a discrepancy between theory prediction and experimental observation, which suggests some underlying mechanism that intrinsically suppresses the expected experimental signatures, like the thermal Hall current. Many-body interactions that are not accounted for in the noninteracting quasiparticle picture are most often identified as the reason for the absence of the topological edge modes. Here we report persistent bosonic edge modes at the boundaries of a ladder quantum paramagnet with gapped triplon excitations in the presence of the full many-body interaction. We use tensor network methods to resolve topological edge modes in the time-dependent spin-spin correlations and the dynamical structure factor, which is directly accessible experimentally. We further show that signatures of these edge modes survive even when the noninteracting quasiparticle theory breaks down; we discuss the topological phase diagram of the model, demonstrate the fractionalization of its low-lying excitations, and propose potential material candidates.

Understanding the dynamic behavior of polar fluids is essential for modeling complex systems such as electrolytes and biological media. In this work, we develop and apply a stochastic density functional theory (SDFT) framework to describe the polarization dynamics in the Stockmayer fluid, a prototypical model of dipolar liquids consisting of Lennard-Jones particles with embedded point dipoles. Starting from the overdamped Langevin dynamics of dipolar particles, we derive analytical expressions for the intermediate scattering functions and dynamic structure factors of the longitudinal and transverse components of the polarization field, within linearized SDFT. To assess the theory's validity, we compare its predictions with results from Brownian Dynamics simulations of the Stockmayer fluid. We find that SDFT captures the longitudinal polarization fluctuations accurately, while transverse fluctuations are underestimated due to the neglect of dipolar correlations. By incorporating the Kirkwood factor into a modified SDFT, we recover quantitative agreement for both components across a range of dipole strengths. This study highlights the utility of SDFT as a coarse-grained description of polar fluid dynamics and provides insights into the role of collective effects in polarization relaxation.