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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Numerical algorithms for water waves with background flow over obstacles and topography

Abstract We present two accurate and efficient algorithms for solving the incompressible, irrotational Euler equations with a free surface in two dimensions with background flow over a periodic, multiply connected fluid domain that includes stationary obstacles and variable bottom topography. One approach is formulated in terms of the surface velocity potential while the other evolves the vortex sheet strength. Both methods employ layer potentials in the form of periodized Cauchy integrals to compute the normal velocity of the free surface, are compatible with arbitrary parameterizations of the free surface and boundaries, and allow for circulation around each obstacle, which leads to multiple-valued velocity potentials but single-valued stream functions. We prove that the resulting second-kind Fredholm integral equations are invertible, possibly after a physically motivated finite-rank correction. In an angle-arclength setting, we show how to avoid curve reconstruction errors that are incompatible with spatial periodicity. We use the proposed methods to study gravity-capillary waves generated by flow around several elliptical obstacles above a flat or variable bottom boundary. In each case, the free surface eventually self-intersects in a splash singularity or collides with a boundary. We also show how to evaluate the velocity and pressure with spectral accuracy throughout the fluid, including near the free surface and solid boundaries. To assess the accuracy of the time evolution, we monitor energy conservation and the decay of Fourier modes and compare the numerical results of the two methods to each other. We implement several solvers for the discretized linear systems and compare their performance. The fastest approach employs a graphics processing unit (GPU) to construct the matrices and carry out iterations of the generalized minimal residual method (GMRES).

Ambrose, David M.↗
DOE OSTI2020

Day-ahead photovoltaic power production forecasting methodology based on machine learning and statistical post-processing

A main challenge towards ensuring large-scale and seamless integration of photovoltaic systems is to improve the accuracy of energy yield forecasts, especially in grid areas of high photovoltaic shares. The scope of this paper is to address this issue by presenting a unified methodology for hourly-averaged day-ahead photovoltaic power forecasts with improved accuracy, based on data-driven machine learning techniques and statistical post-processing. More specifically, the proposed forecasting methodology framework comprised of a data quality stage, data-driven power output machine learning model development (artificial neural networks), weather clustering assessment (K-means clustering), post-processing output optimisation (linear regressive correction method) and the final performance accuracy evaluation. The results showed that the application of linear regression coefficients to the forecasted outputs of the developed day-ahead photovoltaic power production neural network improved the performance accuracy by further correcting solar irradiance forecasting biases. The resulting optimised model provided a mean absolute percentage error of 4.7% when applied to historical system datasets. Finally, the model was validated both, at a hot as well as a cold semi-arid climatic location, and the obtained results demonstrated close agreement by yielding forecasting accuracies of mean absolute percentage error of 4.7% and 6.3%, respectively. Finally, the validation analysis provides evidence that the proposed model exhibits high performance in both forecasting accuracy and stability.

42 ENGINEERING↗
DOE OSTI2023

Single-size and cluster dynamics modeling of intra-granular fission gas bubbles in UO 2

For this work, we perform simulations of intra-granular fission gas bubble evolution in UO 2 using both a relatively simple, computationally inexpensive single-size model and a detailed cluster dynamics model. Simulations encompass 36 experimental cases from 4 different databases, covering various temperature and burnup levels. We systematically compare results from the two models to each other and to post-irradiation experimental data of bubble average size and number density. Overall, the model-to-model comparisons reveal an excellent agreement across the set of simulations. This outcome indicates that, in spite of the underlying assumptions, the single-size model provides a good approximation of the complex physical behavior that is more rigorously described by the cluster dynamics model. Qualitatively, both models reproduce the trends of the experimental data with temperature and burnup correctly. Quantitatively, calculated results are either in good agreement with the data or within errors that appear consistent with the inherent uncertainties. Moreover, for the single-size model, we demonstrate and assess a multiscale approach whereby values for the fission gas atom diffusion coefficient from separate atomistic calculations are used. Systematic comparisons to experimental data point out a credible accuracy of the multiscale model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Basis set convergence of the binding energies of strongly hydrogen-bonded atmospheric clusters

We investigate the basis set convergence of second order Møller Plesset perturbation theory for the binding energies of 11 strongly hydrogen-bonded clusters relevant to the atmosphere. The binding energies are calculated both as the uncorrected (UC) value, as well as by employing the counterpoise (CP) and the Same Number Of Optimized Parameters (SNOOP) correction schemes, with and without explicit correlation (F12). We find that the use of the F12 corrections is of utter importance for obtaining converged binding energies. Without F12 corrections at least a quadruple-ζ basis set is generally required to yield errors below 1 kcal mol -1 compared to the complete basis set (CBS) limit. Using coupled cluster methods we obtain a best estimate of the CCSD(T) CBS limit of the binding energies of the considered clusters and compare it with approximate DLPNO-CCSD(T) and DFT methods. We identify a pragmatic approach, relying solely on a series of double-ζ basis set calculations, for obtaining results in remarkably good agreement with our CBS estimate.

Chemistry↗
DOE OSTI2022

Evaluating fast methods for static polarizabilities on extended conjugated oligomers

Given the importance of accurate polarizability calculations to many chemical applications, coupled with the need for efficiency when calculating the properties of sets of molecules or large oligomers, we present a benchmark study examining possible calculation methods for polarizable materials. We first investigate the accuracy of the additive model used in GFN2, a highly-efficient semi-empirical tight-binding method, and the D4 dispersion model, comparing its predicted additive polarizabilities to ωB97XD results for a subset of PubChemQC and a compiled benchmark set of molecules spanning polarizabilities from approximately 3 Å 3 to 600 Å 3 , with some compounds in the range of approximately 1200–1400 Å 3 . Although we find additive GFN2 polarizabilities, and thus D4, to have large errors with polarizability calculations on large conjugated oligomers, it would appear an empirical quadratic correction can largely remedy this. We also compare the accuracy of DFT polarizability calculations run using basis sets of varying size and level of augmentation, determining that a non-augmented basis set may be used for large, highly polarizable species in conjunction with a linear correction factor to achieve accuracy extremely close to that of aug-cc-pVTZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Long-range correction for tight-binding TD-DFT

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): First, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state Hamiltonian and similarly to the coupling matrix that enters the linear response equations for the calculation of excited electronic states. We show that the excitation energies of charge transfer states are improved relative to the standard approach without the long-range correction by testing the method on a set of molecules from the database in Peach et al. [J. Chem. Phys. 128, 044118 (2008)] which are known to exhibit problematic charge transfer states. The degree of spatial overlap between occupied and virtual orbitals indicates where TD-DFTB and long-range corrected TD-DFTB (lc-TD-DFTB) can be expected to produce large errors. Second, we improve the calculation of oscillator strengths. The transition dipoles are obtained from Slater Koster files for the dipole matrix elements between valence orbitals. In particular, excitations localized on a single atom, which appear dark when using Mulliken transition charges, acquire a more realistic oscillator strength in this way. These extensions pave the way for using lc-TD-DFTB to describe the electronic structure of large chromophoric polymers, where uncorrected TD-DFTB fails to describe the high degree of conjugation and produces spurious low-lying charge transfer states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Core excitations with excited state mean field and perturbation theory

In this work, we test the efficacy of excited state mean field theory and its excited-state-specific perturbation theory on the prediction of K-edge positions and x-ray peak separations. We find that the mean field theory is surprisingly accurate, even though it contains no accounting of differential electron correlation effects. In the perturbation theory, we test multiple core-valence separation schemes and find that, with the mean field theory already so accurate, electron-counting biases in one popular separation scheme become a dominant error when predicting K-edges. Happily, these appear to be relatively easy to correct for, leading to a perturbation theory for K-edge positions that is lower scaling and more accurate than coupled cluster theory and competitive in accuracy with recent high-accuracy results from restricted open-shell Kohn-Sham theory. For peak separations, our preliminary data show excited state mean field theory to be exceptionally accurate, but more extensive testing will be needed to see how it and its perturbation theory compare to coupled cluster peak separations more broadly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

HUBBLE SPACE TELESCOPE PROPER MOTION (HSTPROMO) CATALOGS OF GALACTIC GLOBULAR CLUSTERS. I. SAMPLE SELECTION, DATA REDUCTION, AND NGC 7078 RESULTS

We present the first study of high-precision internal proper motions (PMs) in a large sample of globular clusters, based on Hubble Space Telescope (HST) data obtained over the past decade with the ACS/WFC, ACS/HRC, and WFC3/UVIS instruments. We determine PMs for over 1.3 million stars in the central regions of 22 clusters, with a median number of ∼60,000 stars per cluster. These PMs have the potential to significantly advance our understanding of the internal kinematics of globular clusters by extending past line-of-sight (LOS) velocity measurements to two- or three-dimensional velocities, lower stellar masses, and larger sample sizes. We describe the reduction pipeline that we developed to derive homogeneous PMs from the very heterogeneous archival data. We demonstrate the quality of the measurements through extensive Monte Carlo simulations. We also discuss the PM errors introduced by various systematic effects and the techniques that we have developed to correct or remove them to the extent possible. We provide in electronic form the catalog for NGC 7078 (M 15), which consists of 77,837 stars in the central 2.'4. We validate the catalog by comparison with existing PM measurements and LOS velocities and use it to study the dependence of the velocity dispersion on radius, stellar magnitude (or mass) along the main sequence, and direction in the plane of the sky (radial or tangential). Subsequent papers in this series will explore a range of applications in globular-cluster science and will also present the PM catalogs for the other sample clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Analytic Chromaticity Formulas for the Muon g -2 experiment at fermilab

The Muon g-2 Experiment (E989) at Fermilab measured the muon anomalous magnetic moment aμ with unprecedented precision of 127 ppb using a storage ring. The experiment pushed the limits in terms of accuracy and systematic errors. Achieving the 78-ppb total systematic uncertainty required precise beam dynamics modeling and corrections for effects on the measured muon precession frequency. Here, we derived the first analytic aberration formulas up to the second order for the muon g-2 storage ring’s combined-function electrostatic quadrupoles (superimposed magnetic dipole and electric quadrupole fields) using an order-by-order perturbation method. From these, we obtained the exact chromaticity formulas for three ring models of different granularity and validated them against numerical calculations using COSY INFINITY, achieving analytic-numerical agreement to ⁠$\mathscr{O}(10^{-10})$. This work resolved discrepancies between previous approximate derivations and provided essential beam dynamics results for Runs 4-6 analyses. We also calculated nonlinear chromaticities up to ninth order. The experiment completed its final Run 6 in July 2023, collecting 21 times more data than the previous muon g-2 experiment at Brookhaven National Laboratory, with the final result announced in June 2025.

aberrations↗
DOE OSTI2020

Robust Mølmer-Sørensen gate for neutral atoms using rapid adiabatic Rydberg dressing

The Rydberg blockade mechanism is now routinely considered for entangling qubits encoded in clock states of neutral atoms. Challenges towards implementing entangling gates with high fidelity include errors due to thermal motion of atoms, laser amplitude inhomogeneities, and imperfect Rydberg blockade. Here, we show that adiabatic rapid passage by Rydberg dressing provides a mechanism for implementing two-qubit entangling gates by accumulating phases that are robust to these imperfections. We find that the typical error in implementing a two-qubit gate, such as the controlled phase gate, is dominated by errors in the single-atom light shift, and that this can be easily corrected using adiabatic dressing interleaved with a simple spin echo sequence. This results in a two-qubit Mølmer-Sørensen gate. A gate fidelity ~ 0.995 is achievable with modest experimental parameters and a path to higher fidelities is possible for Rydberg states in atoms with a stronger blockade, longer lifetimes, and larger Rabi frequencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

| V u s | from K ℓ 3 decay and four-flavor lattice QCD

Using highly improved staggered quark (HISQ) N$_f$=2+1+1 MILC ensembles with five different values of the lattice spacing, including four ensembles with physical quark masses, we perform the most precise computation to date of the K→πℓν vector form factor at zero momentum transfer, $f_+^{K^0π^-}$(0)=0.9696(15) stat (12) syst . This is the first calculation that includes the dominant finite-volume effects, as calculated in chiral perturbation theory at next-to-leading order. Our result for the form factor provides a direct determination of the Cabibbo-Kobayashi-Maskawa (CKM) matrix element |$V_{us}$|=0.22333(44) $_{f_+}$ (0) (42) exp , with a theory error that is, for the first time, at the same level as the experimental error. The uncertainty of the semileptonic determination is now similar to that from leptonic decays and the ratio $f_{K+}$/f π +, which uses |$V_{ud}$| as input. Our value of |$V_{us}$| is in tension at the 2–2.6σ level both with the determinations from leptonic decays and with the unitarity of the CKM matrix. In the test of CKM unitarity in the first row, the current limiting factor is the error in |$V_{ud}$|, although a recent determination of the nucleus-independent radiative corrections to superallowed nuclear β decays could reduce the |$V_{ud}$| 2 uncertainty nearly to that of |$V_{us}$| 2 . Alternative unitarity tests using only kaon decays, for which improvements in the theory and experimental inputs are likely in the next few years, reveal similar tensions and could be further improved by taking correlations between the theory inputs. As part of our analysis, we calculated the correction to $f_+^{Kπ}$0) due to nonequilibrated topological charge at leading order in chiral perturbation theory, for both the full-QCD and the partially quenched cases. We also obtain the combination of low-energy constants in the chiral effective Lagrangian [C$^{12}_r$+C$^{34}_r$-(L$_5^r$)2](M ρ )=(2.92±0.31)×10 -6 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Simulation–Extrapolation for Bias Correction with Exposure Uncertainty in Radiation Risk Analysis Utilizing Grouped Data

Summary In observational epidemiological studies, the exposure that is received by an individual often cannot be precisely observed, resulting in measurement error, and a common approach to dealing with measurement error is regression calibration (RC). Use of RC, which requires assumptions about the distribution of unknown error-free (true) variables, leads to concern about the possibility of bias due to misspecification of that distribution. The simulation–extrapolation (SIMEX) method, in contrast, does not require a distributional assumption. However, analyses of large cohorts may be performed by using grouped or person-year data, and application of SIMEX to grouped data is not straightforward, particularly when there is a mixture of classical and Berkson measurement errors. We compared RC and SIMEX with grouped data analyses to assess robustness of the RC method to misspecification of the true dose distribution. We also applied SIMEX assuming mixtures of classical and Berkson errors and compared the results with those obtained by using RC for classical error only. SIMEX had less bias than RC and performed well regardless of the true dose distribution, whereas RC based on a misspecified true dose distribution showed greater bias than when based on the correctly specified true dose distribution.

Misumi, Munechika↗
DOE OSTI2016

SU-G-JeP4-01: An Assessment of a Microsoft Kinect V2 Sensor for Voluntary Breath-Hold Monitoring in Radiotherapy

Purpose: To determine whether the Microsoft Kinect Version 2 (Kinect v2), a commercial off-the-shelf (COTS) depth sensors designed for entertainment purposes, were robust to the radiotherapy treatment environment and could be suitable for monitoring of voluntary breath-hold compliance. This could complement current visual monitoring techniques, and be useful for heart sparing left breast radiotherapy. Methods: In-house software to control Kinect v2 sensors, and capture output information, was developed using the free Microsoft software development kit, and the Cinder creative coding C++ library. Each sensor was used with a 12m USB 3.0 active cable. A solid water block was used as the object. The depth accuracy and precision of the sensors was evaluated by comparing Kinect reported distance to the object with a precision laser measurement across a distance range of 0.6m to 2.0 m. The object was positioned on a high-precision programmable motion platform and moved in two programmed motion patterns and Kinect reported distance logged. Robustness to the radiation environment was tested by repeating all measurements with a linear accelerator operating over a range of pulse repetition frequencies (6Hz to 400Hz) and dose rates 50 to 1500 monitor units (MU) per minute. Results: The complex, consistent relationship between true and measured distance was unaffected by the radiation environment, as was the ability to detect motion. Sensor precision was < 1 mm and the accuracy between 1.3 mm and 1.8 mm when a distance correction was applied. Both motion patterns were tracked successfully with a root mean squared error (RMSE) of 1.4 and 1.1 mm respectively. Conclusion: Kinect v2 sensors are capable of tracking pre-programmed motion patterns with an accuracy <2 mm and appear robust to the radiotherapy treatment environment. A clinical trial using Kinect v2 sensor for monitoring voluntary breath hold has ethical approval and is open to recruitment. The authors are supported by a National Institute of Health Research (NIHR) Career Development Fellowship (CDF-2013-06-005). Microsoft Corporation donated three sensors. The views expressed in this publication are those of the author(s) and not necessarily those of the NHS, the National Institute for Health Research or the Department of Health.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Publisher Erratum: A gravity-based mounting approach for large-scale cryogenic calorimeter arrays

In the originally published version of this article, several errors were identified in the author list and acknowledgements section. These have now been corrected as follows: Corrections to the Author List: Barrera has been corrected to Barresi. Copello (affiliation 18) has been corrected to Copello (affiliation 19). F. De Domizio has been corrected to S. Di Domizio. Figueros-Feliciamo has been corrected to Figueroa-Feliciano. Mancarella (affiliations 8, 17) has been corrected to Mancarella (affiliations 8, 18). Manenti (affiliations 18, 19) has been corrected to Manenti (affiliations 19, 20). Mayer (affiliations 3, 20, 31) has been corrected to Mayer (affiliations 3, 21, 31). Pagot has been corrected to Pageot. Puranam (affiliation 20) has been corrected to Puranam (affiliation 21). O. Penek has been corrected to Ö. Penek. L. Pettinacci has been corrected to V. Pettinacci. P. Pirro has been corrected to S. Pirro. Previtale has been corrected to Previtali. Rappoldi (affiliation 18) has been corrected to Rappoldi (affiliation 19). Raselli (affiliation 18) has been corrected to Raselli (affiliation 19). Rizzoli (affiliations 8, 17) has been corrected to Rizzoli (affiliations 8, 18). Rossella (affiliation 18) has been corrected to Rossella (affiliation 19). Correction to the Acknowledgements Section: The following grant numbers were missing and have now been added: This work was supported by NSF-PHY-2412377 and NSF-PHY-1913374. Additionally, on page 11, Section 5, second line, the chemical formula was incorrectly given as Li 2 MO 4 . The correct formula is Li 2 MoO 4 . The original article has been updated to reflect these corrections. The publisher apologizes for the inconvenience.

Alfonso, K. [Virginia Polytechnic Institute and St↗
DOE OSTI2015

Numerical Analysis of Fixed Point Algorithms in the Presence of Hardware Faults

The exponential growth of computational power of the extreme scale machines over the past few decades has led to a corresponding decrease in reliability and a sharp increase of the frequency of hardware faults. Our research focuses on the mathematical challenges presented by the silent hardware faults. i.e., faults that can perturb the result of computations in an inconspicuous way. Using the approach of selective reliability we present an analytic fault mode that can be used to study the resilience properties of a numerical algorithm. We apply our approach to the classical fixed point iteration and demonstrate that in the presence of hardware faults, the classical method fails to converge in expectation. We preset a modified resilient algorithm that detects and rejects faults resulting in error with large magnitude, while small faults are negated by the natural self-correcting properties of the algorithm. We show that our method is convergent (in first and second statistical moments) even in the presence of silent hardware faults.

algorithmic resilience↗
DOE OSTI2024

Executive summary of error sources in dynamic surface temperature measurements

Obtaining bulk T requires measuring apparent sample interface T surface , knowledge of any window conditions T window , and knowledge of thermal transport from the sample to the window. To obtain bulk T with uncertainties below 5% requires relatively small uncertainties in each of these areas, and large uncertainties in one area require smaller uncertainties in others to maintain the error budget. For example, if T window is known to 10%, a 5% total uncertainty can be obtained if T surface is known to 1% and combined transport uncertainties are known to 20%. If T surface can only be measured to 2%, combined transport uncertainties must be 17% to reach the same overall uncertainty. As the form of transport is unknown at high pressure, and window temperatures are difficult to measure by their very nature, reducing surface T uncertainties is the practical first step. Here we will discuss various error sources in the measurement of apparent T surface , and which ones must be correctly obtained prior to the experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2026

‘Universal Injector’ at LERF - Layout and Optics Architecture

Here, we present a next level design of a compact injector within the LERF vault, which would serve both the 22 GeV CEBAF and the positron program, while being compatible with the electron source required to produce positrons for Ce+BAF. The baseline design of a 3-pass recirculator features a main linac configured with three C-75 cryo-modules, five isochronous return arcs and three straight sections, facilitating electron beam acceleration up to 650 MeV. The Universal Injector offers flexibility of extraction 1-pass and 2-pass energy electrons, as needed for positron production, with a final 3-pass extraction required by the 650 MeV injector for 22 GeV CEBAF. This note provides an overview of the baseline optics design of the Universal Injector complex, including the 8 MeV injector merger and the recirculator racetrack, including individual extraction lines for all three passes. A comprehensive suite of beam dynamics studies to validate the design is under way; starting with the orbit correction scheme, followed by start-to-end tracking with lattice misalignments and magnet errors.

Bogacz, Alex [Thomas Jefferson National Accelerato↗
DOE OSTI2020

JWST Noise Floor. I. Random Error Sources in JWST NIRCam Time Series

James Webb Space Telescope (JWST) transmission and emission spectra will provide invaluable glimpses of transiting exoplanet atmospheres, including possible biosignatures. This promising science from JWST, however, will require exquisite precision and understanding of systematic errors that can impact the time series of planets crossing in front of and behind their host stars. Here, we provide estimates of the random noise sources affecting JWST Near-Infrared Camera (NIRCam) time-series data on the integration-to-integration level. We find that 1/f noise can limit the precision of grism time series for two groups (230–1000 ppm depending on the extraction method and extraction parameters), but will average down like the square root of N frames/reads. The current NIRCam grism time-series mode is especially affected by 1/f noise because its GRISMR dispersion direction is parallel to the detector fast-read direction, but could be alleviated in the GRISMC direction. Care should be taken to include as many frames as possible per visit to reduce this 1/f noise source: thus, we recommend the smallest detector subarray sizes one can tolerate, four output channels, and readout modes that minimize the number of skipped frames (RAPID or BRIGHT2). We also describe a covariance-weighting scheme that can significantly lower the contributions from 1/f noise as compared to sum extraction. We evaluate the noise introduced by pre-amplifier offsets, random telegraph noise, and high dark current resistor capacitor (RC) pixels and find that these are correctable below 10 ppm once background subtraction and pixel masking are performed. We explore systematic error sources in a companion paper.

79 ASTRONOMY AND ASTROPHYSICS↗