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At least 739 records · Page 41

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. In this paper, we synthetically quantify the accuracy of images and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ~6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ~10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. Finally, it is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Multisliced gausslet basis sets for electronic structure

We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced waveletlike smooth orthogonal functions. We adapt the gausslets to particular systems using one-dimensional (1D) coordinate transformations, putting more basis functions near the nuclei, while maintaining orthogonality. Furthermore, three-dimensional basis functions are composed out of products of the 1D functions in an efficient way called multislicing. We demonstrate these bases with both Hartree-Fock and density matrix renormalization group calculations on hydrogen chain systems. With both methods, we can go to higher accuracy in the complete basis set limit than is practical for conventional Gaussian basis sets, with errors near 0.1 mH per atom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Error field correction strategies in preparation to MAST-U operation

In magnetic fusion devices, unwanted non-axisymmetric magnetic field perturbations, known as error fields (EF), can have detrimental effects on plasma stability and confinement. Such EFs may originate from several sources, such as axi-symmetric coil misalignments, coil feeds, 3D structures in the wall surrounding the plasma, presence of ferromagnetic materials near the plasma surface, blanket materials in future devices. To minimize their impact on plasma performance and on the available operational space, it is important to identify the EF sources and develop EF control strategies. MAST Upgrade (MAST-U) is a spherical tokamak which will operate in the near future after a series of enhancements from the previous MAST experiment. To deliver a machine with EF amplitude low enough to allow a high quality experimental programme, systematic analysis of the intrinsic EF sources has been carried out for poloidal eld (P) and divertor (D) coils. To deliver a machine with EF amplitude low enough to allow a high quality experimental programme, systematic analysis of the intrinsic EF sources has been carried out for poloidal field (P) and divertor (D) coils, whose magnetic eld measurements were available when writing this paper. Such measurements reveal that P and D coils are 3D deformed and thus are responsible for intrinsic EFs, with mainly n=1 and n=2 toroidal mode numbers. In preparation to MAST-U operation, both passive and active EF control strategies have been adopted for n=1 and n=2 EFs compensation. Passive EF control consisted of installing finely each D and P coil within MAST-U device so as to minimize the intrinsic n=1 EF amplitude. The optimal coil alignment has been determined based on magnetic eld measurements and the corresponding 3D electro-magnetic modelling, and envisaged coil shift and tilt of 3.2 mm and 0.7 mrad, respectively, in the case of P coil named P4. Conversely, active control will be use during MAST-U operation to reduce the n=2 EF which is associated mainly with P4 and P5, as well. Since these coils have been re-used from the MAST device, studies attempting n=2 EF control, based on MAST plasmas, have been modelled utilizing the MARS-F code to interpret experimental results in MAST and to give hints for future n=2 EF control studies in MAST-U. Here, a model-based control set for n=2 EF control has been identified which would allow for the minimization of rotation braking, of the resonant magnetic field at the q=2 and of the plasma displacement in MAST-U, simultaneously.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

An Efficient Algorithm for Automatic Structure Optimization in X-ray Standing-Wave Experiments

We present that x-ray standing-wave photoemission experiments involving multilayered samples are emerging as unique probes of the buried interfaces that are ubiquitous in current device and materials research. Such data require for their analysis a structure optimization process comparing experiment to theory that is not straightforward. In this work, we present a new computer program for optimizing the analysis of standing-wave data, called SWOPT, that automates this trial-and-error optimization process. The program includes an algorithm that has been developed for computationally expensive problems: so-called black-box simulation optimizations. It also includes a more efficient version of the Yang X-ray Optics Program (YXRO) [Yang, S.-H., Gray, A.X., Kaiser, A.M., Mun, B.S., Sell, B.C., Kortright, J.B., Fadley, C.S., J. Appl. Phys. 113, 1 (2013)] which is about an order of magnitude faster than the original version. Human interaction is not required during optimization. We tested our optimization algorithm on real and hypothetical problems and show that it finds better solutions significantly faster than a random search approach. The total optimization time ranges, depending on the sample structure, from minutes to a few hours on a modern laptop computer, and can be up to 100x faster than a corresponding manual optimization. Finally, these speeds make the SWOPT program a valuable tool for realtime analyses of data during synchrotron experiments.

36 MATERIALS SCIENCE↗

Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems

The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtained from popular exchange–correlation (XC) functionals (such as LDA and PBE) are severely underestimated partly due to the spurious self-interaction error (SIE) inherent to these functionals. In this work, we present a new formulation and implementation of Wannier function-derived Fermi–Löwdin (WFL) orbitals for correcting the SIE in periodic systems. Since our approach utilizes a variational minimization of the self-interaction energy with respect to the Wannier charge centers (WCC), it is computationally more efficient than the HSE hybrid functional and other self-interaction corrections that require a large number of transformation matrix elements. Here, calculations on several (17 in total) prototypical molecular solids, semiconductors, and wide-bandgap materials show that our WFL self-interaction correction approach gives better band gaps and bulk moduli compared to semilocal functionals, largely due to the partial removal of self-interaction errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗

Rapid Fabrication of High Frame Rate Multichannel FTIR Spectrometers

Spectrally resolved signals in the short- to mid-wave infrared (SWIR/MWIR) bands at high-temporal resolution are critical for many national security remote sensing missions. Currently available off the shelf technology can achieve either high temporal resolution or high spectral resolution, but rugged instruments that can achieve both simultaneously remain mostly in the realm of one-off R&D projects. This report documents efforts to demonstrate a new technique for designing and building high resolution, high framerate multichannel FTIR (MC-FTIR) spectrometers that operate in the SWIR/MWIR bands. The core optical element in a MC-FTIR spectrometer is an array of statically-tuned lamellar grating interferometers (LGI). In the original MC-FTIR work these arrays were fabricated using a synchrotron x-ray lithography method. We proposed to instead fabricate these LGI arrays using multiphoton lithography (MPL), a 3D printing technique that can fabricate meso-scale structures with sub-micron precision. Although we were able to fabricate LGI arrays of sufficient size using MPL, the realized optical surfaces had unsuitably high optical form errors, precluding their use in a fieldable instrument. Further advancement in MPL technology may eventually enable fabrication of interferometer-grade LGI arrays.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Semi-supervised Hybrid Machine Learning Framework for the Qualification of Resistance Spot Welds

• Industries requiring high structural integrity, including automotive, aerospace, and construction, place considerable significance on weld quality classification. • The inspection normally involves human expertise through predefined quality metrics that are subjective, error-prone, and time-intensive • The challenge to classification model development is the scarcity of labeled data and imbalanced distributions in the data that are labeled. • This work develops a new hybrid methodology that achieves clustering using KMeans++ together with supervised classification to overcome these challenges. • The ensemble-based classifiers were identified as optimal, with accuracy enhancements of up to 8% using the pseudo-labeled dataset. • The work provides practical insight into feature engineering and machine learning integration in industrial quality assurance applications.

Rogers, Jeremy K. [Savannah River National Laborat↗

Introduction to and comparison of deep learning and optimization approaches to analytical wake modeling of a tilted wind turbine

This paper introduces innovative optimization and deep learning techniques to enhance the prediction of complex wake dynamics in the downstream wind velocity of tilted wind turbines. Traditional methods for calibrating the Bastankhah wake model often lead to increased errors in wind velocity distribution due to overfitting of the local wake characteristics. To address this issue, we propose an additional global optimization step to reduce errors in wind velocity predictions with respect to various wake parameters. Despite this improvement, the Bastankhah model's axisymmetric Gaussian wake shape limits its accuracy for complex wake structures. Therefore, we also propose a deep learning approach, which demonstrates promising results by accurately modeling complex wake shapes across a broader range of tilt angles with minimal computational cost. The deep learning approach achieves near-identical predictions to high-fidelity large-eddy simulations, representing a promising advancement in wake modeling.

17 WIND ENERGY↗

North Slope of Alaska Snow Intensive Operational Period Field Campaign Report

The campaign was motivated by the need to improve the quantification of measurements of ice-phase precipitation in the Arctic and was by the acquisition and deployment of the new X- and Ka/W-band radars. These radars opened up an opportunity for the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility to obtain spatial estimates of snowfall rates using the polarimetric X-band measurements and dual-frequency measurements (using different combinations of the three wavelengths). However, calculations of X- and Ka-band radar back-scattering of ice crystal aggregates with their complex structure suggest that the commonly used T-matrix approach (Matrosov et al. 2007) for modeling the radar back-scattering underestimates the reflectivity by several decibels, with errors increasing with increasing radar frequency (Botta et al. 2010, 2011). Moreover, the X-band polarimetric measurements and the Ka/W-band measurements are sensitive to the assumed shape of the snow (Botta et al. 2011). One of the five ARM two-dimensional video disdrometers (manufactured by Joanneum Research) were deployed in Barrow at the ARM North Slope of Alaska (NSA) site from 1 October, 2011 to 31 May, 2012 in an attempt to use the instrument in a novel way. The instrument was originally designed to measure the drop size distribution of rain but it seemed worthwhile to explore its capability to quantify ice precipitation particle size and shape distributions in the cold north for scattering calculations and precipitation estimations. Furthermore, this deployment gave us an opportunity to see how reliable it could be in arctic conditions.

Ka-band radar↗

Process-Based Balance-of-System Cost Modeling for Offshore Wind Power Plants in the United States: Preprint

This work describes the development of a process based and open source balance of system cost model which provides the capability to evaluate both existing and novel offshore wind technologies. Individual design and installation steps are represented with bottom-up engineering models that compute the times and costs associated with the process; furthermore, operational constraints are assigned to each process so that delays due to weather and presence of marine mammals may be accounted for in the overall project timeline. The model structure, assumptions, inputs, and results are vetted with industry partners and compared against actual projects for validation; installation times are shown to agree with real data with relative errors of less than 35\%. Case studies are presented to demonstrate the functionality of the model. First, individual vessel efficiencies are computed for varying numbers of installation vessels and weather time series to show the diminishing returns of more than two feeder barges. Then, array cable capital costs and installation times are determined for a representative project with different turbine sizes. This quantifies the cost benefit tradeoffs of decreasing number of turbines, increased turbine spacing, and fewer turbine terminations and shows a net cost savings. These results demonstrate that the BOS model features the accuracy, functionality, and accessibility to serve as the foundation for a wide range of analyses to identify cost reduction potentials for offshore wind energy in the United States.

17 WIND ENERGY↗

The fundamental downscaling limit of field effect transistors

We predict that within next 15 years a fundamental down-scaling limit for CMOS technology and other Field-Effect Transistors (FETs) will be reached. Specifically, we show that at room temperatures all FETs, irrespective of their channel material, will start experiencing unacceptable level of thermally induced errors around 5-nm gate lengths. These findings were confirmed by performing quantum mechanical transport simulations for a variety of 6-, 5-, and 4-nm gate length Si devices, optimized to satisfy high-performance logic specifications by ITRS. Different channel materials and wafer/channel orientations have also been studied; it is found that altering channel-source-drain materials achieves only insignificant increase in switching energy, which overall cannot sufficiently delay the approaching downscaling limit. Alternative possibilities are discussed to continue the increase of logic element densities for room temperature operation below the said limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ensemble Effects on Hydroxide Bond Dissociation Free Energies in Polyoxovanadate Clusters

Understanding structure-property relationships is foundational to numerous modern chemistries, such as proton-coupled electron transfer (PCET). However, an experimentally measured property is the result of the behavior from an ensemble of molecules. Neglecting ensemble effects, especially under complex chemical environments, may obfuscate these relationships and lead to discrepancies between theory and experiment. In this work, we demonstrate the impact of configurational entropy and local chemical environments on hydroxide bond dissociation free energies [BDFE- (O−H)] for a set of polyoxovanadate nanoclusters, at ambient conditions. The O−H bond strengths are investigated via density functional theory (DFT) coupled with statistical thermodynamic analysis and bilinear modeling, and compared with previous experimental results on the same systems, namely electrochemical solutions of: [V 6 O 13−x (OH) x (TRIOL R ) 2 ] −2 (x = 2, 4, 6; R = NO 2 , Me) and [V 6 O 11−x (OMe) 2 (OH) x (TRIOL NO 2 ) 2 ] −2 (x = 2, 4). Interestingly, we find that ensemble effects, even at room temperature, can account for a significant portion of the BDFE(O−H) trend with the degree of reduction via H atom binding, which cannot be fully captured by single-structure, static DFT calculations. Moreover, we find that the ensemble effects may be replicated statistically, requiring only enumeration of energetically accessible H-binding sites. With the ensemble effects resolved, we present a simple bilinear model to reconcile remaining biases between experiment and ensemble-informed theory, which corelate with clusterspecific electronic environment differences. The bilinear model achieves outstanding accuracy vs experiments with a root-mean squared error of 0.4 kcal/mol. Finally, based on the physicochemical characteristics of hydrogen interaction with polyoxometalates, we present a simple methodology that captures the BDFE(O−H) trend while dramatically reducing required DFT calculations by 98% and achieving accuracy within 1 kcal/mol. Overall, this work elucidates the roles and structural origins of configurational entropy and chemical effects on polyoxometalate hydroxide bond energies, with potential applicability to various atomically precise metal oxide systems. Importantly, it introduces models for rapid and highly accurate property calculations in connection with experiments.

Cluster chemistry↗

Measurement of interaction between antiprotons

In this paper, one of the primary goals of nuclear physics is to understand the force between nucleons, which is a necessary step for understanding the structure of nuclei and how nuclei interact with each other. Rutherford discovered the atomic nucleus in 1911, and the large body of knowledge about the nuclear force that has since been acquired was derived from studies made on nucleons or nuclei. Although antinuclei up to antihelium-4 have been discovered and their masses measured, little is known directly about the nuclear force between antinucleons. Here, we study antiproton pair correlations among data collected by the STAR experiment at the Relativistic Heavy Ion Collider (RHIC), where gold ions are collided with a centre-of-mass energy of 200 gigaelectronvolts per nucleon pair. Antiprotons are abundantly produced in such collisions, thus making it feasible to study details of the antiproton–antiproton interaction. By applying a technique similar to Hanbury Brown and Twiss intensity interferometry, we show that the force between two antiprotons is attractive. In addition, we report two key parameters that characterize the corresponding strong interaction: the scattering length and the effective range of the interaction. Our measured parameters are consistent within errors with the corresponding values for proton–proton interactions. Our results provide direct information on the interaction between two antiprotons, one of the simplest systems of antinucleons, and so are fundamental to understanding the structure of more-complex antinuclei and their properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

TU-G-BRD-01: Quantifying the Effectiveness of the Physics Pre-Treatment Plan Review for Detecting Errors in Radiation Therapy

Purpose: Physics pre-treatment plan review is crucial to safe radiation oncology treatments. Studies show that most errors originate in treatment planning, which underscores the importance of physics plan review. As a QA measure the physics review is of fundamental importance and is central to the profession of medical physics. However, little is known about its effectiveness. More hard data are needed. The purpose of this study was to quantify the effectiveness of physics review with the goal of improving it. Methods: This study analyzed 315 “potentially serious” near-miss incidents within an institutional incident learning system collected over a two-year period. 139 of these originated prior to physics review and were found at the review or after. Incidents were classified as events that: 1)were detected by physics review, 2)could have been detected (but were not), and 3)could not have been detected. Category 1 and 2 events were classified by which specific check (within physics review) detected or could have detected the event. Results: Of the 139 analyzed events, 73/139 (53%) were detected or could have been detected by the physics review; although, 42/73 (58%) were not actually detected. 45/73 (62%) errors originated in treatment planning, making physics review the first step in the workflow that could detect the error. Two specific physics checks were particularly effective (combined effectiveness of >20%): verifying DRRs (8/73) and verifying isocenter (7/73). Software-based plan checking systems were evaluated and found to have potential effectiveness of 40%. Given current data structures, software implementations of some tests such as isocenter verification check would be challenging. Conclusion: Physics plan review is a key safety measure and can detect majority of reported events. However, a majority of events that potentially could have been detected were NOT detected in this study, indicating the need to improve the performance of physics review.

60 APPLIED LIFE SCIENCES↗

SYSTEMATIC AND STOCHASTIC VARIATIONS IN PULSAR DISPERSION MEASURES

We analyze deterministic and random temporal variations in the dispersion measure (DM) from the full three-dimensional velocities of pulsars with respect to the solar system, combined with electron-density variations over a wide range of length scales. Previous treatments have largely ignored pulsars’ changing distances while favoring interpretations involving changes in sky position from transverse motion. Linear trends in pulsar DMs observed over 5–10 year timescales may signify sizable DM gradients in the interstellar medium (ISM) sampled by the changing direction of the line of sight to the pulsar. We show that motions parallel to the line of sight can also account for linear trends, for the apparent excess of DM variance over that extrapolated from scintillation measurements, and for the apparent non-Kolmogorov scalings of DM structure functions inferred in some cases. Pulsar motions through atomic gas may produce bow-shock ionized gas that also contributes to DM variations. We discuss the possible causes of periodic or quasi-periodic changes in DM, including seasonal changes in the ionosphere, annual variations of the solar elongation angle, structure in the heliosphere and ISM boundary, and substructure in the ISM. We assess the solar cycle’s role on the amplitude of ionospheric and solar wind variations. Interstellar refraction can produce cyclic timing variations from the error in transforming arrival times to the solar system barycenter. We apply our methods to DM time series and DM gradient measurements in the literature and assess their consistency with a Kolmogorov medium. Finally, we discuss the implications of DM modeling in precision pulsar timing experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

Backflow Transformations via Neural Networks for Quantum Many-Body Wave Functions

Obtaining an accurate ground state wave function is one of the great challenges in the quantum many-body problem. In this Letter, we propose a new class of wave functions, neural network backflow (NNB). Here, the backflow approach, pioneered originally by Feynman and Cohen [Phys. Rev. 102, 1189 (1956)], adds correlation to a mean-field ground state by transforming the single-particle orbitals in a configuration-dependent way. NNB uses a feed-forward neural network to learn the optimal transformation via variational Monte Carlo calculations. NNB directly dresses a mean-field state, can be systematically improved, and directly alters the sign structure of the wave function. It generalizes the standard backflow [L. F. Tocchio et al., Phys. Rev. B 78, 041101(R) (2008)], which we show how to explicitly represent as a NNB. We benchmark the NNB on Hubbard models at intermediate doping, finding that it significantly decreases the relative error, restores the symmetry of both observables and single-particle orbitals, and decreases the double-occupancy density. Finally, we illustrate interesting patterns in the weights and bias of the optimized neural network.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diagnosing the Dynamics of Observed and Simulated Ecosystem Gross Primary Productivity with Time Causal Information Theory Quantifiers

Data analysis and model-data comparisons in the environmental sciences require diagnostic measures that quantify time series dynamics and structure, and are robust to noise in observational data. This paper investigates the temporal dynamics of environmental time series using measures quantifying their information content and complexity. The measures are used to classify natural processes on one hand, and to compare models with observations on the other. The present analysis focuses on the global carbon cycle as an area of research in which model-data integration and comparisons are key to improving our understanding of natural phenomena. We investigate the dynamics of observed and simulated time series of Gross Primary Productivity (GPP), a key variable in terrestrial ecosystems that quantifies ecosystem carbon uptake. However, the dynamics, patterns and magnitudes of GPP time series, both observed and simulated, vary substantially on different temporal and spatial scales. Here we demonstrate that information content and complexity, or Information Theory Quantifiers (ITQ) for short, serve as robust and efficient data-analytical and model benchmarking tools for evaluating the temporal structure and dynamical properties of simulated or observed time series at various spatial scales. At continental scale, we compare GPP time series simulated with two models and an observations-based product. This analysis reveals qualitative differences between model evaluation based on ITQ compared to traditional model performance metrics, indicating that good model performance in terms of absolute or relative error does not imply that the dynamics of the observations is captured well. Furthermore, we show, using an ensemble of site-scale measurements obtained from the FLUXNET archive in the Mediterranean, that model-data or model-model mismatches as indicated by ITQ can be attributed to and interpreted as differences in the temporal structure of the respective ecological time series. At global scale, our understanding of C fluxes relies on the use of consistently applied land models. Here, we use ITQ to evaluate model structure: The measures are largely insensitive to climatic scenarios, land use and atmospheric gas concentrations used to drive them, but clearly separate the structure of 13 different land models taken from the CMIP5 archive and an observations-based product. In conclusion, diagnostic measures of this kind provide data-analytical tools that distinguish different types of natural processes based solely on their dynamics, and are thus highly suitable for environmental science applications such as model structural diagnostics.

54 ENVIRONMENTAL SCIENCES↗