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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

AN ACCURATE NEW METHOD OF CALCULATING ABSOLUTE MAGNITUDES AND K-CORRECTIONS APPLIED TO THE SLOAN FILTER SET

We describe an accurate new method for determining absolute magnitudes, and hence also K-corrections, that is simpler than most previous methods, being based on a quadratic function of just one suitably chosen observed color. The method relies on the extensive and accurate new set of 129 empirical galaxy template spectral energy distributions from Brown et al. A key advantage of our method is that we can reliably estimate random errors in computed absolute magnitudes due to galaxy diversity, photometric error and redshift error. We derive K-corrections for the five Sloan Digital Sky Survey filters and provide parameter tables for use by the astronomical community. Using the New York Value-Added Galaxy Catalog, we compare our K-corrections with those from kcorrect. Our K-corrections produce absolute magnitudes that are generally in good agreement with kcorrect. Absolute griz magnitudes differ by less than 0.02 mag and those in the u band by ∼0.04 mag. The evolution of rest-frame colors as a function of redshift is better behaved using our method, with relatively few galaxies being assigned anomalously red colors and a tight red sequence being observed across the whole 0.0 < z < 0.5 redshift range.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-order SAPT dispersion with and without a self-consistent charge embedding for the monomer wave functions. The correction amounts to ~1.4 kcal/mol in (H 2 O) 6 but ~5.5 kcal/mol in (H 2 O) 20 . With the nonadditive dispersion correction, XSAPT(KS)+aiD affords errors of ~1 kcal/mol for isomers of F–(H 2 O) 10 and (H 2 O) 20 , where the benchmarks are complete-basis CCSD(T) energies, as well as for ion–water clusters X(H 2 O)n where n ≤ 6 and X = F – , Cl – , SO 4 2– , Li + , Na + , or K + . We also test the MP2 method and a variety of density-functional methods that have been specifically recommended for noncovalent interactions. Among the latter, only ωB97X-V and ωB97M-V can be recommended for ion–water clusters, as mean errors for other popular approaches (including ωB97X-D3 and several Minnesota functionals) exceed 1 kcal/mol. Lastly, we examine clathrate-hydrate host/guest complexes whose mixture of hydrogen bonding and dispersion make them challenging tests for noncovalent quantum chemistry. Although the B97-D2 functional performs best for clathrate hydrates and has been previously recommended in other studies of these inclusion complexes, its performance for other systems examined here is quite poor. We are unable to find a functional whose accuracy is ≲1 kcal/mol accuracy for both clathrate hydrates and ion–water clusters. However, the XSAPT(KS)+aiD method with the nonadditive dispersion correction can achieve this, with a mean error for the clathrate hydrates of 0.3 kcal/mol.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Acceleration of diffusive molecular dynamics simulations through mean field approximation and subcycling time integration

Highlights: • Two numerical methods are presented to accelerate DMD simulations. • The methods greatly reduce the computation time without much loss of accuracy. • The accelerated DMD model is capable of simulating long-term mass transport at atomistic length scales. • Demonstrated for the propagation of an atomically sharp phase boundary over 30 seconds. - Abstract: Diffusive Molecular Dynamics (DMD) is a class of recently developed computational models for the simulation of long-term diffusive mass transport at atomistic length scales. Compared to previous atomistic models, e.g., transition state theory based accelerated molecular dynamics, DMD allows the use of larger time-step sizes, but has a higher computational complexity at each time-step due to the need to solve a nonlinear optimization problem at every time-step. This paper presents two numerical methods to accelerate DMD based simulations. First, we show that when a many-body potential function, e.g., embedded atom method (EAM), is employed, the cost of DMD is dominated by the computation of the mean of the potential function and its derivatives, which are high-dimensional random variables. To reduce the cost, we explore both first- and second-order mean field approximations. Specifically, we show that the first-order approximation, which uses a point estimate to calculate the mean, can reduce the cost by two to three orders of magnitude, but may introduce relatively large error in the solution. We show that adding an approximate second-order correction term can significantly reduce the error without much increase in computational cost. Second, we show that DMD can be significantly accelerated through subcycling time integration, as the cost of integrating the empirical diffusion equation is much lower than that of the optimization solver. To assess the DMD model and the numerical approximation methods, we present two groups of numerical experiments that simulate the diffusion of hydrogen in palladium nanoparticles. In particular, we show that the computational framework is capable of capturing the propagation of an atomically sharp phase boundary over a time window of more than 30 seconds. The effects of the proposed numerical methods on solution accuracy and computation time are also assessed quantitatively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Fabrication and characterization of shunted μ-SQUID

In order to eliminate hysteresis, we have fabricated and characterized niobium based shunted micron size superconducting quantum interference devices (μ-SQUIDs). We find a wide temperature range where these μ-SQUIDs are non-hysteretic in nature and show a very good I{sub c} vs. B oscillations in hysteretic regime and V vs. B oscillations in non-hysteretic regime. Here we report the characteristics of a shunted- μ-SQUID (Wf38LS72D5). In this device we have achieved a large voltage modulation, in non-hysteretic regime, at various temperatures including such as 1.1 mV at 6.62 K with a transfer function V{sub Φ} = 7.2mV/Φ{sub 0}. The figures within the original article PDF file, as supplied to AIP Publishing, were affected by a PDF-processing error. Consequently, the article re-flowed and pagination increased from 3 to 4 pages. This article was updated on 14 May 2014 to correct the PDF-processing error, with the scientific content remaining unchanged. Readers are advised that the replacement article PDF file contains an additional blank page to preserve the original pagination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

SU-E-J-10: A Moving-Blocker-Based Strategy for Simultaneous Megavoltage and Kilovoltage Scatter Correction in Cone-Beam Computed Tomography Image Acquired During Volumetric Modulated Arc Therapy

Purpose: To evaluate a moving-blocker-based approach in estimating and correcting megavoltage (MV) and kilovoltage (kV) scatter contamination in kV cone-beam computed tomography (CBCT) acquired during volumetric modulated arc therapy (VMAT). Methods: XML code was generated to enable concurrent CBCT acquisition and VMAT delivery in Varian TrueBeam developer mode. A physical attenuator (i.e., “blocker”) consisting of equal spaced lead strips (3.2mm strip width and 3.2mm gap in between) was mounted between the x-ray source and patient at a source to blocker distance of 232mm. The blocker was simulated to be moving back and forth along the gantry rotation axis during the CBCT acquisition. Both MV and kV scatter signal were estimated simultaneously from the blocked regions of the imaging panel, and interpolated into the un-blocked regions. Scatter corrected CBCT was then reconstructed from un-blocked projections after scatter subtraction using an iterative image reconstruction algorithm based on constraint optimization. Experimental studies were performed on a Catphan 600 phantom and an anthropomorphic pelvis phantom to demonstrate the feasibility of using moving blocker for MV-kV scatter correction. Results: MV scatter greatly degrades the CBCT image quality by increasing the CT number inaccuracy and decreasing the image contrast, in addition to the shading artifacts caused by kV scatter. The artifacts were substantially reduced in the moving blocker corrected CBCT images in both Catphan and pelvis phantoms. Quantitatively, CT number error in selected regions of interest reduced from 377 in the kV-MV contaminated CBCT image to 38 for the Catphan phantom. Conclusions: The moving-blockerbased strategy can successfully correct MV and kV scatter simultaneously in CBCT projection data acquired with concurrent VMAT delivery. This work was supported in part by a grant from the Cancer Prevention and Research Institute of Texas (RP130109) and a grant from the American Cancer Society (RSG-13-326-01-CCE)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-D-206-04: Iterative CBCT Scatter Shading Correction Without Prior Information

Purpose: To estimate and remove the scatter contamination in the acquired projection of cone-beam CT (CBCT), to suppress the shading artifacts and improve the image quality without prior information. Methods: The uncorrected CBCT images containing shading artifacts are reconstructed by applying the standard FDK algorithm on CBCT raw projections. The uncorrected image is then segmented to generate an initial template image. To estimate scatter signal, the differences are calculated by subtracting the simulated projections of the template image from the raw projections. Since scatter signals are dominantly continuous and low-frequency in the projection domain, they are estimated by low-pass filtering the difference signals and subtracted from the raw CBCT projections to achieve the scatter correction. Finally, the corrected CBCT image is reconstructed from the corrected projection data. Since an accurate template image is not readily segmented from the uncorrected CBCT image, the proposed scheme is iterated until the produced template is not altered. Results: The proposed scheme is evaluated on the Catphan©600 phantom data and CBCT images acquired from a pelvis patient. The result shows that shading artifacts have been effectively suppressed by the proposed method. Using multi-detector CT (MDCT) images as reference, quantitative analysis is operated to measure the quality of corrected images. Compared to images without correction, the method proposed reduces the overall CT number error from over 200 HU to be less than 50 HU and can increase the spatial uniformity. Conclusion: An iterative strategy without relying on the prior information is proposed in this work to remove the shading artifacts due to scatter contamination in the projection domain. The method is evaluated in phantom and patient studies and the result shows that the image quality is remarkably improved. The proposed method is efficient and practical to address the poor image quality issue of CBCT images. This work is supported by the Zhejiang Provincial Natural Science Foundation of China (Grant No. LR16F010001), National High-tech R&D Program for Young Scientists by the Ministry of Science and Technology of China (Grant No. 2015AA020917).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-J-45: The Correlation Between CBCT Flat Panel Misalignment and 3D Image Guidance Accuracy

Purpose To simulate the impact of CBCT flat panel misalignment on the image quality, the calculated correction vectors in 3D image guided proton therapy and to determine if these calibration errors can be caught in our QA process. Methods The X-ray source and detector geometrical calibration (flexmap) file of the CBCT system in the AdaPTinsight software (IBA proton therapy) was edited to induce known changes in the rotational and translational calibrations of the imaging panel. Translations of up to ±10 mm in the x, y and z directions (see supplemental) and rotational errors of up to ±3° were induced. The calibration files were then used to reconstruct the CBCT image of a pancreatic patient and CatPhan phantom. Correction vectors were calculated for the patient using the software’s auto match system and compared to baseline values. The CatPhan CBCT images were used for quantitative evaluation of image quality for each type of induced error. Results Translations of 1 to 3 mm in the x and y calibration resulted in corresponding correction vector errors of equal magnitude. Similar 10mm shifts were seen in the y-direction; however, in the x-direction, the image quality was too degraded for a match. These translational errors can be identified through differences in isocenter from orthogonal kV images taken during routine QA. Errors in the z-direction had no effect on the correction vector and image quality.Rotations of the imaging panel calibration resulted in corresponding correction vector rotations of the patient images. These rotations also resulted in degraded image quality which can be identified through quantitative image quality metrics. Conclusion Misalignment of CBCT geometry can lead to incorrect translational and rotational patient correction vectors. These errors can be identified through QA of the imaging isocenter as compared to orthogonal images combined with monitoring of CBCT image quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Clinical evaluation of the iterative metal artifact reduction algorithm for CT simulation in radiotherapy

Purpose: To clinically evaluate an iterative metal artifact reduction (IMAR) algorithm prototype in the radiation oncology clinic setting by testing for accuracy in CT number retrieval, relative dosimetric changes in regions affected by artifacts, and improvements in anatomical and shape conspicuity of corrected images. Methods: A phantom with known material inserts was scanned in the presence/absence of metal with different configurations of placement and sizes. The relative change in CT numbers from the reference data (CT with no metal) was analyzed. The CT studies were also used for dosimetric tests where dose distributions from both photon and proton beams were calculated. Dose differences and gamma analysis were calculated to quantify the relative changes between doses calculated on the different CT studies. Data from eight patients (all different treatment sites) were also used to quantify the differences between dose distributions before and after correction with IMAR, with no reference standard. A ranking experiment was also conducted to analyze the relative confidence of physicians delineating anatomy in the near vicinity of the metal implants. Results: IMAR corrected images proved to accurately retrieve CT numbers in the phantom study, independent of metal insert configuration, size of the metal, and acquisition energy. For plastic water, the mean difference between corrected images and reference images was −1.3 HU across all scenarios (N = 37) with a 90% confidence interval of [−2.4, −0.2] HU. While deviations were relatively higher in images with more metal content, IMAR was able to effectively correct the CT numbers independent of the quantity of metal. Residual errors in the CT numbers as well as some induced by the correction algorithm were found in the IMAR corrected images. However, the dose distributions calculated on IMAR corrected images were closer to the reference data in phantom studies. Relative spatial difference in the dose distributions in the regions affected by the metal artifacts was also observed in patient data. However, in absence of a reference ground truth (CT set without metal inserts), these differences should not be interpreted as improvement/deterioration of the accuracy of calculated dose. With limited data presented, it was observed that proton dosimetry was affected more than photons as expected. Physicians were significantly more confident contouring anatomy in the regions affected by artifacts. While site specific preferences were detected, all indicated that they would consistently use IMAR corrected images. Conclusions: IMAR correction algorithm could be readily implemented in an existing clinical workflow upon commercial release. While residual errors still exist in IMAR corrected images, these images present with better overall conspicuity of the patient/phantom geometry and offer more accurate CT numbers for improved local dosimetry. The variety of different scenarios included herein attest to the utility of the evaluated IMAR for a wide range of radiotherapy clinical scenarios.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

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

Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

An Elongation-counterpoise (ELG-CP) method was developed for performing accurate and efficient interaction energy analysis and correcting the basis set superposition error (BSSE) in biosystems. The method was achieved by combining our developed ab initio O(N) elongation method with the conventional counterpoise method proposed for solving the BSSE problem. As a test, the ELG-CP method was applied to the analysis of the DNAs’ inter-strands interaction energies with respect to the alkylation-induced base pair mismatch phenomenon that causes a transition from G⋯C to A⋯T. It was found that the ELG-CP method showed high efficiency (nearly linear-scaling) and high accuracy with a negligibly small energy error in the total energy calculations (in the order of 10{sup −7}–10{sup −8} hartree/atom) as compared with the conventional method during the counterpoise treatment. Furthermore, the magnitude of the BSSE was found to be ca. −290 kcal/mol for the calculation of a DNA model with 21 base pairs. This emphasizes the importance of BSSE correction when a limited size basis set is used to study the DNA models and compare small energy differences between them. In this work, we quantitatively estimated the inter-strands interaction energy for each possible step in the transition process from G⋯C to A⋯T by the ELG-CP method. It was found that the base pair replacement in the process only affects the interaction energy for a limited area around the mismatch position with a few adjacent base pairs. From the interaction energy point of view, our results showed that a base pair sliding mechanism possibly occurs after the alkylation of guanine to gain the maximum possible number of hydrogen bonds between the bases. In addition, the steps leading to the A⋯T replacement accompanied with replications were found to be unfavorable processes corresponding to ca. 10 kcal/mol loss in stabilization energy. The present study indicated that the ELG-CP method is promising for performing effective interaction energy analyses in biosystems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Characterizing the Impact of Soft Errors Affecting Floating-point ALUs using RTL-level Fault Injection

Strategies to detect, correct, or mitigate the impact of soft errors rely on errors-injection experiments. For efficient evaluation, such experiments typically inject errors in software by sampling errors from a candidate distribution. Most often, these strategies randomly select and flip one bit in the output of an instruction. While single-bit flips might constitute a meaningful model for errors affecting hardware, the appropriateness of this model for software-based errors has not been studied. In this paper, we study the manifestation of errors in the output registers due to errors affecting candidate instructions executed by floating point ALUs. We inject single-bit flips into the RTL descriptions of floating point ALUs and analyze the differences between anticipated and observed outputs when executing floating-point addition, subtraction, multiplication, and division. We choose the operands for these instructions randomly and from operands observed in five benchmarks. We observe a rich distribution of errors in the output and analyze their implications for software-based fault-injection campaigns.

Subasi, Omer↗
DOE OSTI2012

Erratum: Measurement of azimuthal asymmetries in inclusive production of hadron pairs in e⁺e⁻ annihilation at √s=10.58 GeV [Phys. Rev. D 78, 032011 (2008)]

In the original article, it was found in Monte Carlo simulations that the reconstructed A₀ results are roughly consistent with the generated asymmetries, while the A₁₂ results systematically underestimate the generated asymmetries. This underestimation can be attributed to the difference between the reconstructed thrust axis and the original quark-antiquark axis. The corresponding correction factors are 1.6 ± 0.04 for the A₁₂ results and 1.11 ± 0.05 for the A₀ results. Because of a flaw in the original analysis program, these correction factors were not applied to the A UC -type asymmetries in Table V as well as in some figures. In addition, a small mistake in the error propagation in the charm correction resulted in slightly underestimated statistical uncertainties. These omissions affect all but the charm asymmetry results. The correct central values are therefore given in Tables IV and V of this Erratum. The systematic uncertainties of the original publication remain unchanged.

Seidl, R.↗
DOE OSTI2013

On the atomic line profiles in high pressure plasmas

In a previous contribution to this journal [H. P. Stormberg, J. Appl. Phys. 51(4), 1963 (1980)], Stormberg presented an analytical expression for the convolution of Lorentz and Levy line profiles, which models atomic radiative transitions in high pressure plasmas. Unfortunately, the derivations are flawed with errors and the final expression, while correct, is accompanied by misguiding comments about the meaning of the symbols used therein, in particular the “complex error function.” In this paper, we discuss the broadening mechanisms that give rise to Stormberg's model and present a correct derivation of his final result. We will also provide an alternative expression, based on the Faddeeva function, which has decisive computational advantages and emphasizes the real-valuedness of the result. The MATLAB/Octave scripts of our implementation have been made available on the publisher's website for future reference.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Absolute Cavity Pyrgeometer to Measure the Absolute Outdoor Longwave Irradiance with Traceability to International System of Units, SI

This article describes a method of measuring the absolute outdoor longwave irradiance using an absolute cavity pyrgeometer (ACP), U.S. Patent application no. 13/049, 275. The ACP consists of domeless thermopile pyrgeometer, gold-plated concentrator, temperature controller, and data acquisition. The dome was removed from the pyrgeometer to remove errors associated with dome transmittance and the dome correction factor. To avoid thermal convection and wind effect errors resulting from using a domeless thermopile, the gold-plated concentrator was placed above the thermopile. The concentrator is a dual compound parabolic concentrator (CPC) with 180{sup o} view angle to measure the outdoor incoming longwave irradiance from the atmosphere. The incoming irradiance is reflected from the specular gold surface of the CPC and concentrated on the 11 mm diameter of the pyrgeometer's blackened thermopile. The CPC's interior surface design and the resulting cavitation result in a throughput value that was characterized by the National Institute of Standards and Technology. The ACP was installed horizontally outdoor on an aluminum plate connected to the temperature controller to control the pyrgeometer's case temperature. The responsivity of the pyrgeometer's thermopile detector was determined by lowering the case temperature and calculating the rate of change of the thermopile output voltage versus the changing net irradiance. The responsivity is then used to calculate the absolute atmospheric longwave irradiance with an uncertainty estimate (U{sub 95}) of {+-}3.96 W m{sup 02} with traceability to the International System of Units, SI. The measured irradiance was compared with the irradiance measured by two pyrgeometers calibrated by the World Radiation Center with traceability to the Interim World Infrared Standard Group, WISG. A total of 408 readings were collected over three different nights. The calculated irradiance measured by the ACP was 1.5 W/m{sup 2} lower than that measured by the two pyrgeometers that are traceable to WISG, with a standard deviation of {+-}0.7 W m{sup -2}. These results suggest that the ACP design might be used for addressing the need to improve the international reference for broadband outdoor longwave irradiance measurements.

14 SOLAR ENERGY↗
DOE OSTI2019

Perdew-Zunger self-interaction correction: How wrong for uniform densities and large- Z atoms?

Semilocal density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully nonlocal self-interaction error orbital-by-orbital, making the corrected functional exact for all collections of separated one-electron densities and making no correction to the exact functional. Although the PZ self-interaction correction (SIC) eliminates many errors of semilocal functionals, it is often worse for equilibrium properties of sp-bonded molecules and solids. Nonempirical semilocal functionals are usually designed to be exact for electron gases of uniform density and, thus, also make 0% error for neutral atoms in the limit of large atomic number Z, but PZ SIC is not so designed. For localized SIC orbitals, we show analytically that the local spin density approximation (LSDA)-SIC correlation energy per electron of the uniform gas in the high-density limit makes an error of -50% in the spin-unpolarized case and -100% in the fully spin-polarized case. Then we extrapolate from the Ne, Ar, Kr, and Xe atoms to estimate the relative errors of the PZ SIC exchange-correlation energies (with localized SIC orbitals) in the limit of large atomic number: about +5.5% for the LSDA-SIC and about -3.5% for nonempirical generalized gradient [Perdew-Burke-Ernzerhof (PBE)-SIC] and meta-generalized gradient strongly constrained and appropriately normed (SCAN)-SIC approximations. Finally, the SIC errors are considerably larger than those that have been estimated for LSDA-SIC by approximating the localized SIC orbitals for the uniform gas and may explain the errors of PZ SIC for equilibrium properties, opening the door to a generalized SIC that is more widely accurate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Center-of-Mass Corrections in Associated Particle Imaging

Associated particle imaging (API) utilizes the inelastic scattering of neutrons produced in deuterium-tritium (DT) fusion reactions to obtain 3-D isotopic distributions within an object. The locations of the inelastic scattering centers are calculated by measuring the arrival time and position of the associated alpha particle produced in the fusion reactions, and the arrival time of the prompt gamma created in the neutron scattering event. While the neutron and its associated particle move in opposite directions in the center-of-mass (COM) system, in the laboratory system the angle is slightly less than 180°, and the COM movement must be taken into account in the reconstruction of the scattering location. Furthermore, the fusion reactions are produced by ions of different momenta, and thus the COM velocity varies, resulting in an uncertainty in the reconstructed positions. In this article, we analyze the COM corrections to this reconstruction by simulating the energy loss of beam ions in the target material and identifying sources of uncertainty in these corrections. Here we show that an average COM velocity calculated using the ion beam direction and energy can be used in the reconstruction and discuss errors as a function of ion beam energy, composition, and alpha detection location. When accounting for the COM effect, the mean of the reconstructed locations can be considered a correctable systematic error leading to a shift/tilt in the reconstruction. However, the distribution of reconstructed locations also have a spread that will introduce an error in the reconstruction that cannot be corrected. In this article, we will use the known stopping powers of ions in materials and reaction cross sections to examine the reconstruction uncertainties. We also discuss the impact of this effect on our API system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Error modeling for surrogates of dynamical systems using machine learning: Machine-learning-based error model for surrogates of dynamical systems

A machine learning–based framework for modeling the error introduced by surrogate models of parameterized dynamical systems is proposed. The framework entails the use of high-dimensional regression techniques (eg, random forests, and LASSO) to map a large set of inexpensively computed “error indicators” (ie, features) produced by the surrogate model at a given time instance to a prediction of the surrogate-model error in a quantity of interest (QoI). This eliminates the need for the user to hand-select a small number of informative features. The methodology requires a training set of parameter instances at which the time-dependent surrogate-model error is computed by simulating both the high-fidelity and surrogate models. Using these training data, the method first determines regression-model locality (via classification or clustering) and subsequently constructs a “local” regression model to predict the time-instantaneous error within each identified region of feature space. We consider 2 uses for the resulting error model: (1) as a correction to the surrogate-model QoI prediction at each time instance and (2) as a way to statistically model arbitrary functions of the time-dependent surrogate-model error (eg, time-integrated errors). We then apply the proposed framework to model errors in reduced-order models of nonlinear oil-water subsurface flow simulations, with time-varying well-control (bottom-hole pressure) parameters. The reduced-order models used in this work entail application of trajectory piecewise linearization in conjunction with proper orthogonal decomposition. Moreover, when the first use of the method is considered, numerical experiments demonstrate consistent improvement in accuracy in the time-instantaneous QoI prediction relative to the original surrogate model, across a large number of test cases. When the second use is considered, results show that the proposed method provides accurate statistical predictions of the time- and well-averaged errors.

97 MATHEMATICS AND COMPUTING↗