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At least 181 records · Page 10

Optimal Polynomial Smoothers and One‐Sided V‐Cycles for Poisson Problems

The solution to the Poisson equation arising from the spectral element discretization of the incompressible Navier‐Stokes equations needs robust preconditioning strategies. One such strategy is multigrid. To realize the potential of multigrid methods, effective smoothing strategies are needed. Chebyshev polynomial smoothers, in conjunction with pointwise Jacobi or additive Schwarz methods (ASMs), prove to be an effective smoother. Other polynomial smoothers, however, may provide superior convergence to the multigrid preconditioner. The authors compare the standard Chebyshev polynomial smoothers to both the novel fourth‐kind Chebyshev polynomial smoothers proposed by Lottes as well as smoothers based on the polynomial of best uniform approximation to as proposed by Kraus, Vassilevski, and Zikatanov. At the cost of symmetry, further improvements may be made. For example, a order polynomial smoother on both sides of the V‐cycle may be substituted with an order polynomial smoother on one side at no additional cost. The choice of omitting the postsmoother in favor of higher‐order polynomial presmoothing is advantageous in cases where the multigrid approximation property constant is large. The authors consider a 2D model problem based on finite differences to motivate the choice of polynomial smoother, order, and whether to apply postsmoothing for the target application of high‐order ‐geometric multigrid methods for GPU architectures. Results from both domains demonstrate the substantial improvement of these approaches over the standard Chebyshev polynomial smoother with a symmetric V‐cycle.

97 MATHEMATICS AND COMPUTING↗

AI-assisted rapid crystal structure generation towards a target local environment

In material design, traditional crystal structure prediction approaches are expensive as they require extensive structural sampling through expensive energy minimization methods. Emerging artificial intelligence (AI) generative models have shown great promise in rapidly generating realistic crystals, but they typically handle only a few tens of atoms per unit cell. To overcome this limitation, we introduce a symmetry-informed approach, the Local Environment Geometry-Oriented Crystal Generator (LEGO-xtal). Our method generates initial structures using AI models trained on an augmented dataset, and then optimizes them using structure descriptors rather than energy-based optimization. We demonstrate its effectiveness by expanding from 25 known low-energy sp2 carbon allotropes to over 1700, all within 0.5 eV/atom of the ground-state energy of graphite. This framework offers a generalizable strategy for the targeted design of materials with modular building blocks, such as metal-organic frameworks and battery materials.

Ridwan, Osman Goni [University of North Carolina a↗

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗

Real-Space Infrared Spectroscopy of Ferroelectric Domain Walls in Multiferroic h -(Lu,Sc)FeO 3

Herein we employ synchrotron-based near-field infrared spectroscopy to image the phononic properties of ferroelectric domain walls in hexagonal ( h ) Lu 0.6 Sc 0.4 FeO 3 , and we compare our findings with a detailed symmetry analysis, lattice dynamics calculations, and prior models of domain-wall structure. Rather than metallic and atomically thin as observed in the rare-earth manganites, ferroelectric walls in h -Lu 0.6 Sc 0.4 FeO 3 are broad and semiconducting, a finding that we attribute to the presence of an A -site substitution-induced intermediate phase that reduces strain and renders the interior of the domain wall nonpolar. Mixed Lu/Sc occupation on the A site also provides compositional heterogeneity over micron-sized length scales, and we leverage the fact that Lu and Sc cluster in different ratios to demonstrate that the spectral characteristics at the wall are robust even in different compositional regimes. This work opens the door to broadband imaging of physical and chemical heterogeneity in ferroics and represents an important step toward revealing the rich properties of these flexible defect states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Learning how structures form in drift-wave turbulence

Drift-wave turbulence produces anomalous transport via cross-correlations between fluctuations. This transport has profound implications for confinement, structure formation, and virtually all aspects of the non-linear turbulent dynamics. Herein, we use a data-driven method based on deep learning in order to study turbulent transport in the 2D Hasegawa–Wakatani system and infer a reduced mean-field model from numerical solution. In addition to the usual turbulent diffusion, we find an effect which couples the particle flux to the local gradient of vorticity, which tends to modulate the density profile. The direct coupling to the shear is relatively weak. In addition, the deep learning method finds a model for spontaneous zonal flow generation by negative viscosity, stabilized by non-linear and hyperviscous terms. We compare these results to analytic calculations using quasilinear theory and wave kinetics, finding qualitative agreement, though the calculations miss certain higher-order effects. A simplified, 1-D model for the evolution of the profile, flow, and intensity based on the deep learning results is solved numerically and compared to previous models for staircasing based on bistability. We see that the physics uncovered by the deep learning method provided simple explanations for the formation of zonal structures in the density, flow, and turbulence fields. We highlight the important role of symmetry in the deep learning method and speculate on the portability of the method to other applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Magic-angle twisted symmetric trilayer graphene as a topological heavy-fermion problem

Recently, Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] reformulated magic-angle twisted bilayer graphene as a topological heavy fermion problem, and used this reformulation to provide a deeper understanding for the correlated phases at integer fillings. Here, in this work, we generalize this heavy-fermion paradigm to magic-angle twisted symmetric trilayer graphene, and propose a low-energy f–c–d model that reformulates magic-angle twisted symmetric trilayer graphene as heavy localized f modes coupled to itinerant topological semimetalic c modes and itinerant Dirac d modes. Our f–c–d model well reproduces the single-particle band structure of magic-angle twisted symmetric trilayer graphene at low energies for displacement field $\mathcal{E}$ ϵ [0,300]⁢ meV. By performing Hartree-Fock calculations with the f–c–d model for v = 0,–1,–2 electrons per Moiré unit cell, we reproduce all the correlated ground states obtained from the previous numerical Hartree-Fock calculations with the Bistritzer-MacDonald-type model, and we find additional new correlated ground states at high displacement field. Based on the numerical results, we propose a simple rule for the ground states at high displacement fields by using the f–c–d model, and provide analytical derivation for the rule at charge neutrality. We also provide analytical symmetry arguments for the (nearly) degenerate energies of the high-$\mathcal{E}$ ground states at all the integer fillings of interest, and make experimental predictions of which charge-neutral states are stabilized in magnetic fields. Our f–c–d model provides a new perspective for understanding the correlated phenomena in magic-angle twisted symmetric trilayer graphene, suggesting that the heavy fermion paradigm of Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] should be the generic underpinning of correlated physics in multilayer moire graphene structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

General Relativistic Neutrino-driven Turbulence in One-dimensional Core-collapse Supernovae

Abstract Convection and turbulence in core-collapse supernovae (CCSNe) are inherently three-dimensional (3D) in nature. However, 3D simulations of CCSNe are computationally demanding. Thus, it is valuable to modify simulations in spherical symmetry to incorporate 3D effects using some parametric model. In this paper, we report on the formulation and implementation of general relativistic neutrino-driven turbulent convection in the spherically symmetric core-collapse supernova code GR1D . This is based upon the recently proposed method of Simulated Turbulence in Reduced Dimensionality (STIR) in Newtonian simulations from Couch et al. (2020). When the parameters of this model are calibrated to 3D simulations, we find that our general relativistic formulation of STIR requires larger turbulent eddies to achieve a shock evolution similar to the original STIR model. We also find that general relativity may alter the correspondence between progenitor mass and successful versus failed explosions.

Astronomy & Astrophysics↗

Efficient Routing of Quantum LDPC Codes on Programmable 2D Toric Architectures

Quantum low-density parity-check codes are promising candidates towards scalable fault-tolerant quantum computation. Among these, bivariate bicycle (BB) codes offer superior encoding rates and large code distance compared to surface codes. However, their requirement on long-range stabilizer measurements poses significant challenges for implementation on realistic hardware with limited connectivity, such as superconducting circuit platforms. In this work, we introduce a novel hardware-software co-design that leverages a programmable communication network architecture to address these limitations. Our approach utilizes a 2D toric network of oscillators as a flexible communication fabric linking qubits at each site. Such architecture significantly reduces the number of long-range couplers required from O ( n ) to O (√ n ). Dual-rail qubits, along with native gates including Swap-Wait-Swap gates and beamsplitter SWAPs, ensure that long-range two-qubit gates can be executed with high fidelity and low latency. To further enhance performance, our qubit layout and routing algorithm utilize symmetries of the codes and enable maximum parallelism for long-range two-qubit gates, maintaining a low syndrome extraction cycle duration and scalability over the code length. We perform circuit-level simulation with realistic noise modeling based on experimental hardware parameters, observing an logical error rate per logical qubit per cycle of 3.06% for [[18,4,4]] BB code, 2.6× less than the existing experimental result. These findings provide a practical roadmap and identify key technological advancements needed to achieve low-overhead fault-tolerant quantum computing at scale.

Liu, Kun [Yale Univ., New Haven, CT (United States↗

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗

Measurement-based quantum simulation of Abelian lattice gauge theories

Numerical simulation of lattice gauge theories is an indispensable tool in high energy physics, and their quantum simulation is expected to become a major application of quantum computers in the future. In this work, for an Abelian lattice gauge theory in d d spacetime dimensions, we define an entangled resource state (generalized cluster state) that reflects the spacetime structure of the gauge theory. We show that sequential single-qubit measurements with the bases adapted according to the former measurement outcomes induce a deterministic Hamiltonian quantum simulation of the gauge theory on the boundary. Our construction includes the (2+1) ( 2 + 1 ) -dimensional Abelian lattice gauge theory simulated on three-dimensional cluster state as an example, and generalizes to the simulation of Wegner’s lattice models M_{(d,n)} M ( d , n ) that involve higher-form Abelian gauge fields. We demonstrate that the generalized cluster state has a symmetry-protected topological order with respect to generalized global symmetries that are related to the symmetries of the simulated gauge theories on the boundary.Our procedure can be generalized to the simulation of Kitaev’s Majorana chain on a fermionic resource state. We also study the imaginary-time quantum simulation with two-qubit measurements and post-selections, and a classical-quantum correspondence, where the statistical partition function of the model M_{(d,n)} M ( d , n ) is written as the overlap between the product of two-qubit measurement bases and the wave function of the generalized cluster state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Designing Peptide Fossils That Model the Evolution of the Bacterial Ferredoxin Fold

Electron transfer coupled to redox chemistry is at the heart of metabolism. The proteins responsible for moving electrons (protein electron carriers) must have emerged at the origin of life. The small iron–sulfur-binding bacterial ferredoxins were likely among these first proteins. Embedded within the ferredoxin sequence and structure is a symmetry that points to an ancient gene duplication event. Little is understood about the nature of ferredoxins prior to this duplication event or what environmental factors may have driven the selection for more complex forms. The deep-time molecular history of ferredoxins goes back billions of years and cannot be reconstructed by phylogenetic analyses based on amino acid sequences. Here, we use structure-guided protein design to model a fossil half-ferredoxin stage in the evolution of this fold, the semidoxins, and their symmetric full-length counterparts, the symdoxins. Semidoxin designs homodimerize, exhibiting structural, thermodynamic, and electrochemical behaviors in most cases identical to cognate symdoxins. However, the semi- and symdoxin fossil stages behave differently when incorporated into an in vivo electron transfer complementation assay. Both can support bacterial growth dependent on protein expression. Growth rates of bacteria expressing the semidoxins are much more sensitive to oxygen than those of bacteria expressing symdoxins. Motivated by the in vivo functionality of designed semidoxins, we identified putative naturally occurring semidoxins in extant anaerobic microorganisms. This is consistent with the observed in vivo oxygen sensitivity of the semidoxin designs. One natural semidoxin is shown to be folded and redox active. However, it exists as a mixture of monomers and dimers, suggesting a potential connection between semidoxins and even simpler single iron–sulfur cluster-binding peptides.

59 BASIC BIOLOGICAL SCIENCES↗

Topological ultranodal pair states in iron-based superconductors

Abstract Bogoliubov Fermi surfaces are contours of zero-energy excitations that are protected in the superconducting state. Here we show that multiband superconductors with dominant spin singlet, intraband pairing of spin-1/2 electrons can undergo a transition to a state with Bogoliubov Fermi surfaces if spin-orbit coupling, interband pairing and time reversal symmetry breaking are also present. These latter effects may be small, but drive the transition to the topological state for appropriate nodal structure of the intra-band pair. Such a state should display nonzero zero-bias density of states and corresponding residual Sommerfeld coefficient as for a disordered nodal superconductor, but occurring even in the pure case. We present a model appropriate for iron-based superconductors where the topological transition associated with creation of a Bogoliubov Fermi surface can be studied. The model gives results that strongly resemble experiments on FeSe 1− x S x across the nematic transition, where this ultranodal behavior may already have been observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Universal spin dynamics in infinite-temperature one-dimensional quantum magnets

Here, we address the nature of spin dynamics in various integrable and non-integrable, isotropic and anisotropic quantum spin-$S$ chains, beyond the paradigmatic $S=1/2$ Heisenberg model. In particular, we investigate the algebraic long-time decay $\propto t^{-1/z}$ of the spin-spin correlation function at infinite temperature, using state-of-the-art simulations based on tensor network methods. We identify three universal regimes for the spin transport, independent of the exact microscopic model: (i) superdiffusive with $z=3/2$, as in the Kardar-Parisi-Zhang universality class, when the model is integrable with extra symmetries such as spin isotropy that drive the Drude weight to zero, (ii) ballistic with $z=1$ when the model is integrable with a finite Drude weight, and (iii) diffusive with $z=2$ with easy-axis anisotropy or without integrability, at variance with previous observations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spontaneous Symmetry–Breaking of Nonequilibrium Steady–States Caused by Nonlinear Electrical Transport

Negative differential resistance (NDR) in certain materials has been attributed to spontaneous emergence of symmetry-breaking electrical current density localization from a previously homogeneous distribution, which is postulated to occur due to the nonequilibrium thermodynamic force of minimization of entropy production. However, this phenomenon has not been quantitatively predicted based on intrinsic material properties and an applied electrical stimulus. Herein an instability criterion is derived for localization of current density and temperature from a thermal fluctuation in a parallel conductor model of a thin film that is subject to Newton's law of cooling. The conditions for steady–state electro-thermal localization is predicted, verifying a decrease in entropy production upon localization. Electro-thermal localization accompanied by a decrease of entropy production is confirmed in a multiphysics simulation of current flow in a thin film. The instability criterion predicts conditions for spontaneous current density localization, relating symmetry breaking fundamentally to dynamical instability via Local Activity theory.

36 MATERIALS SCIENCE↗

Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis

Abstract Heterogeneous catalysts constitute a crucial component of many industrial processes, and to gain an understanding of the atomic-scale features of such catalysts, ab initio density functional theory is widely employed. Recently, growing computational power has permitted the extension of such studies to complex reaction networks involving either high adsorbate coverages or multidentate adsorbates, which bind to the surface through multiple atoms. Describing all possible adsorbate configurations for such systems, however, is often not possible based on chemical intuition alone. To systematically treat such complexities, we present a generalized Python-based graph theory approach to convert atomic scale models into undirected graph representations. These representations, when combined with workflows such as evolutionary algorithms, can systematically generate high coverage adsorbate models and classify unique minimum energy multidentate adsorbate configurations for surfaces of low symmetry, including multi-elemental alloy surfaces, steps, and kinks. Two case studies are presented which demonstrate these capabilities; first, an analysis of a coverage-dependent phase diagram of absorbate NO on the Pt 3 Sn(111) terrace surface, and second, an investigation of adsorption energies, together with identifying unique minimum energy configurations, for the reaction intermediate propyne (CHCCH 3 *) adsorbed on a PdIn(021) step surface. The evolutionary algorithm approach reproduces high coverage configurations of NO on Pt 3 Sn(111) using only 15% of the number of simulations required for a brute force approach. Furthermore, the screening of potentially hundreds of multidentate adsorbates is shown to be possible without human intervention. The strategy presented is quite general and can be applied to a spectrum of complex atomic systems.

36 MATERIALS SCIENCE↗

Angularly quantized spin rotations in hexagonal LuMnO 3

Optical control of the spin degree of freedom is often desired in application of the spin technology. Here we report spin-rotational excitations observed through inelastic light scattering of the hexagonal LuMnO 3 in the antiferromagnetically (AFM) ordered state. We propose a model based on the spin–spin interaction Hamiltonian associated with the spin rotation of the Mn ions, and find that the spin rotations are angularly quantized by 60°, 120°, and 180°. Angular quantization is considered to be a consequence of the symmetry of the triangular lattice of the Mn-ion plane in the hexagonal LuMnO 3 . These angularly-quantized spin excitations may be pictured as isolated flat bubbles in the sea of the ground state, which may lead to high-density information storage if applied to spin devices. Optically pumped and detected spin-excitation bubbles would bring about the advanced technology of optical control of the spin degree of freedom in multiferroic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Three-Dimensional Electromagnetic and Structural Analysis of Disruptions in the COMPASS Upgrade Vacuum Vessel

Structural analyses of disruptions and the electromagnetic (EM) analyses to support them typically use symmetry to produce a manageable model size. Nonaxisymmetric halo loads require larger analysis models. Here, in this paper, the results of transient EM analyses of halo strikes during a vertical displacement event are presented. The plasma motions and halo characteristics are prescribed based on analyses performed by the Institute of Plasma Physics of the Czech Republic. The time transient EM solution provides loads to a full three-dimensional transient dynamic analysis of the vacuum vessel. The responses to large lateral halo loads are altered and mitigated by the mode responses of the vessel. Dynamic load factors are computed for specific locations in the vessel and supports.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Low-energy moiré phonons in twisted bilayer van der Waals heterostructures

We develop a low-energy continuum model for phonons in twisted moiré bilayers, based on a configuration-space approach. In this approach, interatomic force constants are obtained from density functional theory (DFT) calculations of untwisted bilayers with various in-plane shifts. This allows for efficient computation of phonon properties for any small twist angle, while maintaining DFT-level accuracy. Based on this framework, we show how the low-energy phonon modes, including interlayer shearing and layer-breathing modes, vary with the twist angle. As the twist angle decreases, the frequencies of the low-energy modes are reordered and the atomic displacement fields corresponding to phonon eigenmodes break translational symmetry, developing periodicity on the moiré length scale. Here, we demonstrate the capabilities of our model by calculating the phonon properties of three specific structures: bilayer graphene, bilayer molybdenum disulfide (MoS 2 ), and molybdenum diselenide-tungsten diselenide (MoSe 2 -WSe 2 ).

2-dimensional systems↗