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At least 613 records · Page 34

Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations

Here, we present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method is easy to implement without altering the GW code, converges rapidly with stochastic parameters, and treats systems of various dimensionality and screening response. Our calculations on a 5.75° twisted MoS 2 bilayer show how large-scale GW methods include geometry relaxations and electronic correlations on an equal basis in structurally nontrivial materials.

36 MATERIALS SCIENCE↗

Building bulk geometry from the tensor Radon transform

Using the tensor Radon transform and related numerical methods, we study how bulk geometries can be explicitly reconstructed from boundary entanglement entropies in the specific case of AdS 3 /CFT 2 . We find that, given the boundary entanglement entropies of a 2d CFT, this framework provides a quantitative measure that detects whether the bulk dual is geometric in the perturbative (near AdS) limit. In the case where a well-defined bulk geometry exists, we explicitly reconstruct the unique bulk metric tensor once a gauge choice is made. We then examine the emergent bulk geometries for static and dynamical scenarios in holography and in many-body systems. Apart from the physics results, our work demonstrates that numerical methods are feasible and effective in the study of bulk reconstruction in AdS/CFT.

79 ASTRONOMY AND ASTROPHYSICS↗

A 3D Full Stress Tensor Model for Oklahoma

Abstract The stress tensor is an important property for upper crustal studies such as those that involve pore fluids and earthquake hazards. At tectonic plate scale, plate boundary forces and mantle convection are the primary drivers of the stress field. In many local settings (10–100 s of km and <10 km depth) in tectonic plate interiors, we can simplify by assuming a constant background stress field that is perturbed by local heterogeneity in density and elasticity. Local stress orientation and sometimes magnitude can be estimated from earthquake and borehole‐based observations when available. Modeling of the local stress field often involves interpolating sparse observations. We present a new method to estimate the 3D stress field in the upper crust and demonstrate it for Oklahoma. We created a 3D material model by inverting multiple types of geophysical observations simultaneously. Integrating surface‐wave dispersion, local travel times and gravity observations produces a model of P‐wave velocity, S‐wave velocity, and density. The stress field can then be modeled using finite element simulations. The simulations are performed using our simplified view of the local stress field as the sum of a constant background stress field that is perturbed by local density and elasticity heterogeneity and gravitational body forces. An orientation of N82°E, for the maximum compressive tectonic force, best agrees with previously observed stress orientations and faulting types in Oklahoma. The gravitational contribution of the horizontal stress field has a magnitude comparable to the tectonic contribution for the upper 5 km of the subsurface.

58 GEOSCIENCES↗

Quantification of the REE 3+ aqua ions and chloride species in aqueous fluids by in situ Raman spectroscopy using perturbations of the water band

Acidic NaCl-rich aqueous fluids play a crucial role in forming hydrothermal rare earth elements (REE) mineral deposits. Aqueous REE mobility is mostly controlled by the stabilities of REE 3+ and REE chloride species. Our current knowledge of REE speciation is based on solubility data, thermodynamic models and in situ spectroscopic measurements, sometimes coupled with molecular simulations. Here, in this study, we investigate Nd and Yb speciation in pH2 Cl-bearing solutions at 25 °C and 0.1 MPa with variable Cl/REE ratios using Raman Spectroscopy in solutions with 0.1 to 0.6 mol/kg NdCl 3 or YbCl 3 and 0.2 to 3.2 mol/kg NaCl. Due to the challenges in resolving the REE-Cl band, we developed a new method using the water vibrational mode and multivariate curve resolution (MCR) analysis. The Raman spectra for the vibrational band of water (2700 to 3900 cm –1 ) were collected at 25 °C and fitted by three Gaussian sub-peaks, then quantified using MCR analysis to de-convolute the water band into bulk H 2 O and the perturbations caused by of Cl – , REE 3+ , and REE chloride species. REE speciation based on the perturbations of the water band indicates that REE 3+ aqua ions dominate acidic solutions at 25 °C, but up to ~20 mol% YbCl 2+ forms at high YbCl 3 concentrations. The new method is promising for quantifying in situ speciation of the REE 3+ aqua ions and REE chloride species in aqueous fluids while providing information on the hydration of ions. This method improves our molecular level understanding of REE aqueous species stability and their role in REE mobilization during fluid-rock interaction.

58 GEOSCIENCES↗

Methodology for Generating Covariance Data of Thermal Neutron Scattering Cross Sections

This paper details and implements a framework for evaluating thermal neutron scattering cross sections that provide S(α,β) data and covariance data for hydrogen in light water. This methodology involves perturbing model parameters of molecular dynamics potentials and fitting the simulation results to experimental data. The framework is general and can be applied to any material or simulation method. The fit is made using the Unified Monte Carlo method to experimentally measure double-differential scattering cross sections of light water at the Spallation Neutron Source at Oak Ridge National Laboratory. Mean values and covariance data were generated for model parameters, phonon density of states, double-differential cross sections, and total scattering cross sections. These posterior parameter values were very similar to their prior values with a maximum relative error of 0.54%. This falls within in the Unified Monte Carlo–calculated uncertainties on the order of 2.7%. Additionally, posterior double-differential cross sections agree favorably with ENDF/B-VIII.0 cross sections. The new thermal scattering law was tested by comparing it against benchmarks from the International Criticality Safety Benchmark Evaluation Project Handbook, which showed a slight improvement over the ENDF/B-VIII.0 library. Additionally, the covariance matrix of the phonon density of states was validated to confirm that the spread of k eff from the density of states used to generate the covariance matrix was similar to the spread of k eff from the density of states of the sampled covariance matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cross-correlation of Planck CMB lensing with DESI-like LRGs

ABSTRACT Cross-correlations between the lensing of the cosmic microwave background (CMB) and other tracers of large-scale structure provide a unique way to reconstruct the growth of dark matter, break degeneracies between cosmology and galaxy physics, and test theories of modified gravity. We detect a cross-correlation between Dark Energy Spectroscopic Instrument (DESI)-like luminous red galaxies (LRGs) selected from DECam Legacy Survey imaging and CMB lensing maps reconstructed with the Planck satellite at a significance of S/N = 27.2 over scales ℓmin = 30, ℓmax = 1000. To correct for magnification bias, we determine the slope of the LRG cumulative magnitude function at the faint limit as s = 0.999 ± 0.015, and find corresponding corrections of the order of a few per cent for $C^{\kappa g}_{\ell }, C^{gg}_{\ell }$ across the scales of interest. We fit the large-scale galaxy bias at the effective redshift of the cross-correlation zeff ≈ 0.68 using two different bias evolution agnostic models: a HaloFit times linear bias model where the bias evolution is folded into the clustering-based estimation of the redshift kernel, and a Lagrangian perturbation theory model of the clustering evaluated at zeff. We also determine the error on the bias from uncertainty in the redshift distribution; within this error, the two methods show excellent agreement with each other and with DESI survey expectations.

79 ASTRONOMY AND ASTROPHYSICS↗

Hadronic structure in high-energy collisions

Here, Parton distribution functions (PDFs) describe the structure of hadrons as composed of quarks and gluons. They are needed to make predictions for short-distance processes in high-energy collisions and are determined by fitting to cross-section data. Definitions of the PDFs and their relations to high-energy cross sections are reviewed. The focus is on the PDFs in protons, but PDFs in nuclei are also discussed. The standard statistical treatment needed to fit the PDFs to data using the Hessian method is reviewed in some detail. Tests are discussed that critically examine whether the needed assumptions are indeed valid. Also presented are some ideas of what one can do in case tests indicate that the assumptions fail.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Surrogate multi-fidelity data and model fusion for scientific discovery and uncertainty quantification in Earth System Models

This whitepaper addresses the Earth and Environmental Systems Sciences Division (EESSD)’s predictability challenges in modeling the integrated water cycle and data-model integration. Specifically, it focuses on reducing and characterizing the uncertainty in the representation of process models for unresolved physics, either due to model resolution or limited by the physical under standing or computational efficiency, and the use of observational data for in-situ process parameter optimization within ESM. The described methods may also be used to determine the nature of responses (e.g. strength and direction), and hence to identify critical processes that drive the overall ESM responses to perturbation in the forcing

54 ENVIRONMENTAL SCIENCES↗

Extending Parsimonious Bayesian Inference

Parsimonious Bayesian inference is a theoretical framework for efficient data assimilation that seeks to balance increased consistency between predictions and training data against corresponding increases in model complexity. Within this framework, over-training is understood as optimization that encodes excessive information within model parameters while only achieving small improvements between predictions and training data. This project aims to develop practical methods of limiting excess model information during optimization. One key observation is that practical heuristics for parsimonious learning in high-dimensions must balance expressivity, i.e. the ability of the model to capture diverse predictions with only a few non-zero parameters, against discoverability, i.e. the ability to train the model with gradient-based optimization and drive parameters to low information states. As such, we developed logical activation functions that are able to adaptively approximate arbitrary truth tables that define Boolean logic operations within a probabilistic framework. These functions have demonstrated the ability to learn exclusive disjunction (XOR) and conditioned disjunction (if [condition] then [result_if_true] else [result_if_false]) within a single layer of a neural network. To efficiently exploit these activation functions to drive parsimonious learning required several other advances within the domain of variational inference. The most efficient form of complexity suppression is structured sparsification, driving most model parameters to zero while achieving the structural coherence among nonzeros needed for bandwidth reduction. Such models are not only far more efficient at suppressing information-theoretic complexity, they also reduce the other forms of complexity (computations, communication, storage, and the number of dependencies needed to evaluate predictions). Aiming to support enhanced sparsification, this project examined new approaches to high-dimensional variational inference that allow us to calibrate and control parameter uncertainty during optimization. By identifying which parameters can sustain sparsifying perturbations with little impact on prediction quality, we can develop better pruning strategies by framing them as approximate Bayesian inference. These advances also open paths to mitigate concerns with deploying advanced learning methods in resource-constrained environments, such as running models on power-limited or communication-limited devices.

97 MATHEMATICS AND COMPUTING↗

The Gemini Planet Imager View of the HD 32297 Debris Disk

We present new H-band scattered light images of the HD 32297 edge-on debris disk obtained with the Gemini Planet Imager. The disk is detected in total and polarized intensity down to a projected angular separation of 0.″15, or 20 au. On the other hand, the large-scale swept-back halo remains undetected, likely a consequence of its markedly blue color relative to the parent body belt. We analyze the curvature of the disk spine and estimate a radius of ≈100 au for the parent body belt, smaller than past scattered light studies but consistent with thermal emission maps of the system. We employ three different flux-preserving post-processing methods to suppress the residual starlight and evaluate the surface brightness and polarization profile along the disk spine. Unlike past studies of the system, our high-fidelity images reveal the disk to be highly symmetric and devoid of morphological and surface brightness perturbations. We find the dust scattering properties of the system to be consistent with those observed in other debris disks, with the exception of HR 4796. Finally, we find no direct evidence for the presence of a planetary-mass object in the system.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural Polymorphism of Chitin and Chitosan in Fungal Cell Walls From Solid-State NMR and Principal Component Analysis

Chitin is a major carbohydrate component of the fungal cell wall and a promising target for novel antifungal agents. However, it is technically challenging to characterize the structure of this polymer in native cell walls. Here, we recorded and compared 13 C chemical shifts of chitin using isotopically enriched cells of six Aspergillus, Rhizopus, and Candida strains, with data interpretation assisted by principal component analysis (PCA) and linear discriminant analysis (LDA) methods. The structure of chitin is found to be intrinsically heterogeneous, with peak multiplicity detected in each sample and distinct fingerprints observed across fungal species. Fungal chitin exhibits partial similarity to the model structures of α- and γ-allomorphs; therefore, chitin structure is not significantly affected by interactions with other cell wall components. Addition of antifungal drugs and salts did not significantly perturb the chemical shifts, revealing the structural resistance of chitin to external stress. In addition, the structure of the deacetylated form, chitosan, was found to resemble a relaxed two-fold helix conformation. This study provides high-resolution information on the structure of chitin and chitosan in their cellular contexts. The method is applicable to the analysis of other complex carbohydrates and polymer composites.

59 BASIC BIOLOGICAL SCIENCES↗

An Integral Activity-Based Protein Profiling Method for Higher Throughput Determination of Protein Target Sensitivity to Small Molecules

Activity-based protein profiling (ABPP) is a chemoproteomic technique that uses small molecule probes to label active enzymes selectively and covalently in complex proteomes. Competitive ABPP, which involves treatment of the active proteome with an analyte of interest, is especially powerful for profiling how small molecules impact specific protein activities. Advances in higher throughput workflows have made it possible to generate extensive competitive ABPP data across diverse biological samples, making this approach highly appealing for characterizing shared and unique proteins affected by perturbations such as drug or chemical exposures. To use the competitive ABPP approach effectively to understand potential adverse effects of chemicals of concern (CoC), a wide range of concentrations may be needed, particularly for chemicals that lack potency or toxicity data. In this work, we present an integral competitive ABPP method that enables target sensitivity determination for different organophosphate (OP) pesticides as model toxicants. Using previously developed OP-ABPs, we optimized conditions for tandem mass tag (TMT) multiplexing of ABPP samples and compared conventional competitive ABPP involving samples at discrete paraoxon concentrations to pooled samples across that same concentration range. We then expanded our approach to compare protein target sensitivities toward two additional OP pesticides, chlorpyrifos oxon and malaoxon. The results showed that differences in integral intensities for the pooled competition sample can be used to evaluate the relative sensitivity of specific proteins without increasing the overall number of samples. For 8 CoC concentrations of interest, this strategy reduced the number of TMT plexes and the corresponding number of LC–MS/MS analyses 3-fold. In conclusion, we envision the integral ABPP (IABPP) method will provide a means to screen diverse chemicals more rapidly to identify both high and low sensitivity protein targets.

activity-based probes↗

Controlled expansion for pairing in a polarized band with strong repulsion

Can strong repulsive interactions be shown to give rise to pairing in a controlled way? We find that for a single flavor polarized band, there is a small expansion parameter in the low density limit, once the Bloch wavefunction form factor is taken into account. A perturbative expansion is possible, even if the interaction is much stronger than the Fermi energy ε F . As a matter of principle, our work shows analytically how strong pairing can emerge from strong repulsion. Here, we illustrate our method with two examples: a 2D Dirac model and a 1D tight binding model with two orbitals. In the latter case, using density matrix renormalization group, we show that the analytical theory indeed guided us to discover the parameter regime where p-wave pairing with order-1 strength is dominant.

Ferromagnetic superconductors↗

Mapping the magnetic field in the Taurus/B211 filamentary cloud with SOFIA HAWC + and comparing with simulation

ABSTRACT Optical and infrared polarization mapping and recent Planck observations of the filametary cloud L1495 in Taurus show that the large-scale magnetic field is approximately perpendicular to the long axis of the cloud. We use the HAWC + polarimeter on SOFIA to probe the complex magnetic field in the B211 part of the cloud. Our results reveal a dispersion of polarization angles of 36°, about five times that measured on a larger scale by Planck. Applying the Davis–Chandrasekhar–Fermi (DCF) method with velocity information obtained from Institut de Radioastronomie Millimétrique 30 m C18O(1-0) observations, we find two distinct sub-regions with magnetic field strengths differing by more than a factor 3. The quieter sub-region is magnetically critical and sub-Alfv$\acute{\rm e}$nic; the field is comparable to the average field measured in molecular clumps based on Zeeman observations. The more chaotic, super-Alfv$\acute{\rm e}$nic sub-region shows at least three velocity components, indicating interaction among multiple substructures. Its field is much less than the average Zeeman field in molecular clumps, suggesting that the DCF value of the field there may be an underestimate. Numerical simulation of filamentary cloud formation shows that filamentary substructures can strongly perturb the magnetic field. DCF and true field values in the simulation are compared. Pre-stellar cores are observed in B211 and are seen in our simulation. The appendices give a derivation of the standard DCF method that allows for a dispersion in polarization angles that is not small, present an alternate derivation of the structure function version of the DCF method, and treat fragmentation of filaments.

79 ASTRONOMY AND ASTROPHYSICS↗

Oscillatory Spreading and Inertia in Power Grids

The increase in variable renewable generators (VRGs) in power systems has altered the dynamics from a historical experience. VRGs introduce new sources of power oscillations, and the stabilizing response provided by synchronous generators (SGs, e.g., natural gas, coal, etc.), which help avoid some power fluctuations, will lessen as VRGs replace SGs. These changes have led to the need for new methods and metrics to quickly assess the likely oscillatory behavior for a particular network without performing computationally expensive simulations. This work studies the impact of a critical dynamical parameter - the inertia value - on the rest of a power system's oscillatory response to representative VRG perturbations. We use a known localization metric in a novel way to quantify the number of nodes responding to a perturbation and the magnitude of those responses. This metric allows us to relate the spread and severity of a system's power oscillations with inertia. We find that as inertia increases, the system response to node perturbations transitions from localized (only a few close nodes respond) to delocalized (many nodes across the network respond). We introduce a heuristic computed from the network Laplacian to relate this oscillatory transition to the network structure. We show that our heuristic accurately describes the spread of oscillations for a realistic power-system test case. Using a heuristic to determine the likely oscillatory behavior of a system given a set of parameters has wide applicability in power systems, and it could decrease the computational workload of planning and operation.

dynamical systems↗

Coupled Lake‐Atmosphere‐Land Physics Uncertainties in a Great Lakes Regional Climate Model

Abstract This study develops a surrogate‐based method to assess the uncertainty within a convective permitting integrated modeling system of the Great Lakes region, arising from interacting physics parameterizations across the lake, atmosphere, and land surface. Perturbed physics ensembles of the model during the 2018 summer are used to train a neural network surrogate model to predict lake surface temperature (LST) and near‐surface air temperature (T2m). Average physics uncertainties are determined to be 1.5C for LST and T2m over land, and 1.9C for T2m over lake, but these have significant spatiotemporal variations. We find that atmospheric physics parameterizations alone are the dominant sources of uncertainty (45%–53%), while lake and land parameterizations account for 33% and 38% of the uncertainty of LST and T2m over land respectively. Interactions of atmosphere physics parameterizations with those of the land and lake contribute to an additional 13%–17% of the total variance. LST and T2m over the lake are more uncertain in the deeper northern lakes, particularly during the rapid warming phase that occurs in late spring/early summer. The LST uncertainty increases with sensitivity to the lake model's surface wind stress scheme. T2m over land is more uncertain over forested areas in the north, where it is most sensitive to the land surface model, than the more agricultural land in the south, where it is most sensitive to the atmospheric planetary boundary and surface layer scheme. Uncertainty also increases in the southwest during multiday temperature declines with higher sensitivity to the land surface model.

54 ENVIRONMENTAL SCIENCES↗

Designing linear lattices for round beam in electron storage rings using the solution by linear matrices analysis

For some synchrotron light source beamline applications, a round beam is preferable to a flat one. A conventional method of obtaining round beam in an electron storage ring is to shift its tune close to a linear difference resonance. The linearly coupled beam dynamics is analyzed with perturbation theories, which have certain limitations. In this paper, we adopt the Solution by LInear Matrices (SLIM) analysis to calculate exact beam sizes to design round beam lattices. The SLIM analysis can deal with a generally linearly coupled accelerator lattice. The effects of various coupling sources on beam emittances and sizes can be studied within a self-consistent frame. Both the on- and off-resonance schemes to obtain round beams are explained with examples. The SLIM formalism for two widely used magnet models: combined-function bending magnets, and planar wigglers and undulators, is also derived.

43 PARTICLE ACCELERATORS↗