Search NASA⌕ Search

SEARCH · Search NASA

Results for “error correction.”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Innovative dead-time correction and background subtraction for neutron multiplicity measurements using neural networks

Abstract The number of neutrons emitted from a nuclear reaction plays a crucial role in various fields, including nuclear theory, nuclear nonproliferation, nuclear energy and nuclear criticality safety. Accurate determination of neutron multiplicities requires the application of several corrections, with dead-time correction and background subtraction being particularly significant. These corrections become more challenging for neutron detectors with time-dependent neutron capture. In this work, we perform a comprehensive study of three existing methods used for dead-time correction and background subtraction in neutron detectors with time-dependent neutron capture. The methods were tested for dead-times in the range from 0 to 1 μs using a Monte Carlo model simulating the dead-time and background effects in the standard neutron multiplicity probability distribution of $$^{252}$$ 252 Cf. The previous methods showed larger than desired uncertainty or systematic trade off. Those uncertainties prompted the development of a novel approach using neural networks trained with data from Monte Carlo simulations. The Neural Network method enabled the correction of neutron multiplicity probabilities more accurately than the other methods with fractional errors smaller than 3% for multiplicities around the peak of $$^{252}$$ 252 Cf. A similar approach using neural networks could be applied to problems where the system being studied can be accurately simulated without having an accurate analytical description available. The neural network method presented in this paper can be easily expanded if multiplicities greater than 10 are expected.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We test an MP2 correction for this term and demonstrate that the corrected embedding scheme accurately reproduces wavefunction calculations for a series of chemical reactions. Our projector-based embedding method uses localized occupied orbitals to partition the system; as with other local correlation methods, abrupt changes in the character of the localized orbitals along a reaction coordinate can lead to discontinuities in the embedded energy, but we show that these discontinuities are small and can be systematically reduced by increasing the size of the active region. Convergence of reaction energies with respect to the size of the active subsystem is shown to be rapid for all cases where the density functional treatment is able to capture the polarization of the environment, even in conjugated systems, and even when the partition cuts across a double bond.

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

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18, 9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory combined with a density-functional theory description of the interacting molecules. The individual interaction energy decompositions revealed no particular change in the stabilisation pattern as compared to smaller dimer systems at equilibrium structures. This demonstrates that, to some extent, the qualitative description of the interaction of small dimer systems may be extrapolated to larger systems, a method that is widely used in force-fields in which the total interaction energy is decomposed into atom-atom contributions. A comparison of the binding energies with accurate experimental reference values from Grimme, the latter including thermodynamic corrections from semiempirical calculations, has shown a fairly good agreement to within the error range of the reference binding energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Near-term tropical cyclone risk and coupled Earth system model biases

Most current climate models predict that the equatorial Pacific will evolve under greenhouse gas–induced warming to a more El Niño-like state over the next several decades, with a reduced zonal sea surface temperature gradient and weakened atmospheric Walker circulation. Yet, observations over the last 50 y show the opposite trend, toward a more La Niña-like state. Recent research provides evidence that the discrepancy cannot be dismissed as due to internal variability but rather that the models are incorrectly simulating the equatorial Pacific response to greenhouse gas warming. This implies that projections of regional tropical cyclone activity may be incorrect as well, perhaps even in the direction of change, in ways that can be understood by analogy to historical El Niño and La Niña events: North Pacific tropical cyclone projections will be too active, North Atlantic ones not active enough, for example. Other perils, including severe convective storms and droughts, will also be projected erroneously. While it can be argued that these errors are transient, such that the models’ responses to greenhouse gases may be correct in equilibrium, the transient response is relevant for climate adaptation in the next several decades. Given the urgency of understanding regional patterns of climate risk in the near term, it would be desirable to develop projections that represent a broader range of possible future tropical Pacific warming scenarios—including some in which recent historical trends continue—even if such projections cannot currently be produced using existing coupled earth system models.

Science & Technology - Other Topics↗
DOE OSTI2013

OUTFLOW VERSUS INFALL IN SPIRAL GALAXIES: METAL ABSORPTION IN THE HALO OF NGC 891

Gas accreting onto a galaxy will be of low metallicity while halo gas due to a galactic fountain will be of near-solar metallicity. We test these predictions by measuring the metal absorption line properties of halo gas 5 kpc above the plane of the edge-on galaxy NGC 891, using observations taken with HST/STIS toward a bright background quasar. Metal absorption lines of Fe II, Mg II, and Mg I in the halo of NGC 891 are clearly seen, and when combined with recent deep H I observations, we are able to place constraints on the metallicity of the halo gas for the first time. The H I line width defines the line broadening, from which we model opacity effects in these metal lines, assuming that the absorbing gas is continuously distributed in the halo. The gas-phase metallicities are [Fe/H] = -1.18 {+-} 0.07 and [Mg/H] = -0.23 + 0.36/ - 0.27 (statistical errors) and this difference is probably due to differential depletion onto grains. When corrected for such depletion using Galactic gas as a guide, both elements have approximately solar or even supersolar abundances. This suggests that the gas is from the galaxy disk, probably expelled into the halo by a galactic fountain, rather than from accretion of intergalactic gas, which would have a low metallicity. The abundances would be raised by significant amounts if the absorbing gas lies in a few clouds with thermal widths smaller than the rotational velocity of the halo. If this is the case, both the abundances and [Mg/Fe] would be supersolar.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SIMULTANEOUS ESTIMATION OF PHOTOMETRIC REDSHIFTS AND SED PARAMETERS: IMPROVED TECHNIQUES AND A REALISTIC ERROR BUDGET

We seek to improve the accuracy of joint galaxy photometric redshift estimation and spectral energy distribution (SED) fitting. By simulating different sources of uncorrected systematic errors, we demonstrate that if the uncertainties in the photometric redshifts are estimated correctly, so are those on the other SED fitting parameters, such as stellar mass, stellar age, and dust reddening. Furthermore, we find that if the redshift uncertainties are over(under)-estimated, the uncertainties in SED parameters tend to be over(under)-estimated by similar amounts. These results hold even in the presence of severe systematics and provide, for the first time, a mechanism to validate the uncertainties on these parameters via comparison with spectroscopic redshifts. We propose a new technique (annealing) to re-calibrate the joint uncertainties in the photo-z and SED fitting parameters without compromising the performance of the SED fitting + photo-z estimation. This procedure provides a consistent estimation of the multi-dimensional probability distribution function in SED fitting + z parameter space, including all correlations. While the performance of joint SED fitting and photo-z estimation might be hindered by template incompleteness, we demonstrate that the latter is “flagged” by a large fraction of outliers in redshift, and that significant improvements can be achieved by using flexible stellar populations synthesis models and more realistic star formation histories. In all cases, we find that the median stellar age is better recovered than the time elapsed from the onset of star formation. Finally, we show that using a photometric redshift code such as EAZY to obtain redshift probability distributions that are then used as priors for SED fitting codes leads to only a modest bias in the SED fitting parameters and is thus a viable alternative to the simultaneous estimation of SED parameters and photometric redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Deep neural network uncertainty quantification for LArTPC reconstruction

We evaluate uncertainty quantification (UQ) methods for deep learning applied to liquid argon time projection chamber (LArTPC) physics analysis tasks. As deep learning applications enter widespread usage among physics data analysis, neural networks with reliable estimates of prediction uncertainty and robust performance against overconfidence and out-of-distribution (OOD) samples are critical for their full deployment in analyzing experimental data. While numerous UQ methods have been tested on simple datasets, performance evaluations for more complex tasks and datasets are scarce. Here we assess the application of selected deep learning UQ methods on the task of particle classification using the PiLArNet monte carlo 3D LArTPC point cloud dataset. We observe that UQ methods not only allow for better rejection of prediction mistakes and OOD detection, but also generally achieve higher overall accuracy across different task settings. We assess the precision of uncertainty quantification using different evaluation metrics, such as distributional separation of prediction entropy across correctly and incorrectly identified samples, receiver operating characteristic curves (ROCs), and expected calibration error from observed empirical accuracy. We conclude that ensembling methods can obtain well calibrated classification probabilities and generally perform better than other existing methods in deep learning UQ literature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

SU-F-J-21: Clinical Evaluation of Surface Scanning Systems in Different Treatment Locations

Purpose: To reduce imaging dose in fractionated IGRT, the ability of optical surface imaging systems (OSIS) to detect setup errors was tested. Therefore, clinical studies to evaluate for different treatment locations setup corrections derived by OSIS in comparison with x-ray image guidance in fractionated radiation therapy was performed. Methods: The setup correction accuracy of an OSIS system (AlignRT, VisionRT, London, UK) will be analysed for the 4 tumour locations Pelvis, Upper Abdomen, Thorax and Breast, 20 patients for each location in comparison to a different system (Sentinel, C-RAD, SE). For each patient, the setup corrections of the cone-beam computed tomography (CBCT) of an Elekta Versa HD linear accelerator (Elekta, Crawley, UK) is considered as gold-standard and then compared with those of the OSIS for the first ten fractions retrospectively. There were no clinical decisions made based on the surrogate system. For the OSIS, the reference surface is highly important as it represents the actual ground truth. It can be obtained either with the system itself or the surface structure delineated in the planning CT can be imported via DICOM interface. In this paper, the first results for the treatment region thorax are presented. The reference image modalities were compared. Results: Table 1 displays the difference between the setup corrections obtained with OSIS and CBCT in lateral (LAT), longitudinal (LNG) and vertical (VRT) direction for the DICOM reference image. While the median deviations are within a few millimeters, some outliers showed large deviations. Generally, the mean deviation as well as the spread was smallest in lateral and largest in vertical direction. Conclusion: Although the system allows fast, simple and non-invasive determination of setup corrections, it should be evaluated treatment region dependant. Therefore, the study is ongoing. The application of OSIS may help to reduce the imaging dose for the patient. We gratefully acknowledge the support by our colleagues from the Radiological University Clinic Heidelberg, where the study was performed. This work was funded by the Federal Ministry of Education and Research (BMBF) Germany, grant number 01IB13001B.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Computer-Based Procedures for Field Workers - Identified Benefits

The Idaho National Laboratory (INL) computer-based procedure (CBP) research team is exploring how best to design a CBP system that will deliver the intended benefits of increased efficiency and improved human performance. It is important to note that no “off-the-shelf” technology exists for the type of CBP system that is investigated and developed by the INL researchers. As more technology is integrated into the procedure process the importance of an appropriate and methodological approach to the design of the procedure system increases. Technological advancements offer great opportunities for efficiency and safety gains, however if the system is not designed correctly there is a large risk of unintentionally introducing new opportunities for human errors. The INL research team is breaking new ground in the area of CBPs with the prototype they have developed. Current electronic procedure systems are most commonly electronic versions of the paper-based procedures with hyperlinks to other procedures, limited user input functionality, and the ability to mark steps completed. These systems do not fully exploit the advantages digital technology. It is a part of the INL researchers’ role to develop and validate new CBP technologies that greatly increase the benefits of a CBP system to the nuclear industry.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Reconstructing misaligned x-ray CT data

Misalignment errors for x-ray computed tomography (CT) systems can manifest as artifacts and a loss of spatial and contrast resolution. To mitigate artifacts, significant effort is taken to determine the system geometry and minimizing any residual error in the system alignment. This project improved our ability to post-correct data which was acquired on a misaligned CT system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

PMU Data Integrity Evaluation through Analytics on a Virtual Test-Bed

Power systems are rapidly becoming populated by phasor measurement units (PMUs) in ever increasing numbers. PMUs are critical components of today s energy management systems, designed to enable near real-time wide area monitoring and control of the electric power system. They are able to measure highly accurate bus voltage phasors as well as branch current phasors incident to the buses at which PMUs are equipped. Synchrophasor data is used for applications varying from state estimation, islanding control, identifying outages, voltage stability detection and correction, disturbance recording, and others. However, PMU-measured readings may suffer from errors due to meter biases or drifts, incorrect configurations, or even cyber-attacks. Furthermore, the testing of early PMUs showed a large disparity between the reported values from PMUs provided by different manufacturers, particularly when frequency was off-nominal, during dynamic events, and when harmonic/inter-harmonic content was present. Detection and identification of PMU gross measurement errors are thus crucial in maintaining highly accurate phasor readings throughout the system. In this paper, we present our work in conducting analytics to determine the trustworthiness and worth of the PMU readings collected across an electric network system. By implementing the IEEE 118 bus test case on a virtual test bed (VTB) , we are able to emulate PMU readings (bus voltage and branch current phasors in addition to bus frequencies) under normal and abnormal conditions using (virtual) PMU sensors deployed across major substations in the network. We emulate a variety of failures such as bus, line, transformer, generator, and/or load failures. Data analytics on the voltage phase angles and frequencies collected from the PMUs show that specious (or compromised) PMU device(s) can be identified through abnormal behaviour by comparing the trend of its frequency and phase angle reading with the ensemble of all other PMU readings in the network. If the reading trend of a particular PMU deviates from the weighted average of the reading trends of other PMUs at nearby substations, then it is likely that the PMU is malfunctioning. We assign a weight to each PMU denoting how electric-topology-wise close it is from where the PMU under consideration is located. The closer a PMU is, the higher the weight it has. To compute the closeness between two nodes in the power network, we employ a form of the resistance distance metric. It computes the electrical distance by taking into consideration the underlying topology as well as the physical laws that govern the electrical connections or flows between the network components. The detection accuracy of erroneous PMUs should be improved by employing this metric. We present results to validate the proposed approach. We also discuss the effectiveness of using an end-to-end VTB approach that allows us to investigate different types of failures and their responses as seen by the ensemble of PMUs. The collected data on certain types of events may be amenable to certain types of analysis (e.g., alerting for sudden changes can be done on a small window of data) and hence determine the data analytics architectures is required to evaluate the streaming PMU data.

and data analytics architecture.↗
DOE OSTI2024

Measurement of the Neutron Electromagnetic Form Factor Ratio at High Momentum Transfer

The inner structure of the nucleon (proton and neutron) remains a topic of great interest in nuclear and particle physics, after many decades of study. For example, understanding the quark-gluon dynamics inside the nucleon would shed light on how 99% of the nucleon mass is created. The neutron electromagnetic form factors, Gn E and Gn M , give important insights into the neutron structure. The Super BigBite Spectrometer (SBS) program at Jefferson Lab (JLab) seeks to extend the form factor measurements for both the proton and the neutron. The neutron electric form actor, Gn E , has been historically difficult to measure due to the short lifetime of the free neutron and the small value of Gn E . The GEn-II experiment is part of the SBS program and seeks to measure Gn E , significantly increasing the high momentum transfer coverage. A newly designed polarized 3He target increased the figure of merit by three times compared to previous measurements. The analysis of this data is especially challenging due to the unprecedented high-rate environment caused by the open nature of the spectrometer with a direct line of sight to the target. This required developing new Gas Electron Multiplier (GEM) particle trackers which can cover large areas demanded by this setup and handle particle rates up to 500 kHz/cm2. Rates this high over a large area is unprecedented in particle tracking systems and came with a number of challenges. Data taken in the SBS program was critical to understanding hardware and software solutions that improved the track reconstruction efficiency to be >97% with a position resolution of 70 ?m. In previous experiments the proton electromagnetic form factors, Gp E and Gp M were measured up to Q2 = 8.5 GeV2 and Q2 = 30 GeV2, respectively, while Gn E has only been measured up to Q2 = 3.4 GeV2. The GEn-II experiment has measured the neutron form factor ratio, Gn E/Gn M, at Q2 values of 2.90, 6.50, and 9.47 GeV2 by scattering a polarized electron beam with a polarized 3He target, used here as an effective polarized neutron target, and measuring the double spin asymmetry of the cross section. Previous Gn E measurements do not extend above Q2 = 3.4 GeV2, and therefore this analysis has extended the world data by almost three times. The background correction is especially difficult at the higher Q2 settings leading to large systematic errors. As very exploratory results from this early analysis of the data, we find for Q2 = 2.90 GeV2, Gn E = 0.0157 ±stat 0.0016 ±sys 0.0011, for Q2 = 6.50 GeV2, Gn E = 0.0067 ±stat 0.0019 ±sys 0.0005, and for Q2 = 9.46 GeV2, Gn E = 0.0046 ±stat 0.0023 ±sys 0.0005. These results are compared to predictions from the Dyson-Schwinger Equations (DSE) model and a Relativistic Constituent Quark Model (RCQM).

Jeffas, Sean↗
DOE OSTI2016

Electromagnetic guided couch and multileaf collimator tracking on a TrueBeam accelerator

Purpose: Couch and MLC tracking are two promising methods for real-time motion compensation during radiation therapy. So far, couch and MLC tracking experiments have mainly been performed by different research groups, and no direct comparison of couch and MLC tracking of volumetric modulated arc therapy (VMAT) plans has been published. The Varian TrueBeam 2.0 accelerator includes a prototype tracking system with selectable couch or MLC compensation. This study provides a direct comparison of the two tracking types with an otherwise identical setup. Methods: Several experiments were performed to characterize the geometric and dosimetric performance of electromagnetic guided couch and MLC tracking on a TrueBeam accelerator equipped with a Millennium MLC. The tracking system latency was determined without motion prediction as the time lag between sinusoidal target motion and the compensating motion of the couch or MLC as recorded by continuous MV portal imaging. The geometric and dosimetric tracking accuracies were measured in tracking experiments with motion phantoms that reproduced four prostate and four lung tumor trajectories. The geometric tracking error in beam’s eye view was determined as the distance between an embedded gold marker and a circular MLC aperture in continuous MV images. The dosimetric tracking error was quantified as the measured 2%/2 mm gamma failure rate of a low and a high modulation VMAT plan delivered with the eight motion trajectories using a static dose distribution as reference. Results: The MLC tracking latency was approximately 146 ms for all sinusoidal period lengths while the couch tracking latency increased from 187 to 246 ms with decreasing period length due to limitations in the couch acceleration. The mean root-mean-square geometric error was 0.80 mm (couch tracking), 0.52 mm (MLC tracking), and 2.75 mm (no tracking) parallel to the MLC leaves and 0.66 mm (couch), 1.14 mm (MLC), and 2.41 mm (no tracking) perpendicular to the leaves. The motion-induced gamma failure rate was in mean 0.1% (couch tracking), 8.1% (MLC tracking), and 30.4% (no tracking) for prostate motion and 2.9% (couch), 2.4% (MLC), and 41.2% (no tracking) for lung tumor motion. The residual tracking errors were mainly caused by inadequate adaptation to fast lung tumor motion for couch tracking and to prostate motion perpendicular to the MLC leaves for MLC tracking. Conclusions: Couch and MLC tracking markedly improved the geometric and dosimetric accuracies of VMAT delivery. However, the two tracking types have different strengths and weaknesses. While couch tracking can correct perfectly for slowly moving targets such as the prostate, MLC tracking may have considerably larger dose errors for persistent target shift perpendicular to the MLC leaves. Advantages of MLC tracking include faster dynamics with better adaptation to fast moving targets, the avoidance of moving the patient, and the potential to track target rotations and deformations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

A Block-Structured Adaptive Mesh Framework to Solve Radiation Transfer Equation in Irregular Embedded Geometries

Radiation transport arises in various scientific, industrial, and medical fields, and understanding its effect in applications is needed to make accurate predictions, safety assessments and performance optimizations. Solving the Radiation Transport Equation (RTE) is challenging due to its integro-differential nature, which involves both differential and integral terms. The differential term describes the change in radiation intensity due to absorption and emission, while the integral term accounts for scattering. The accurate modeling of radiation is further complicated in many applications due to the complex, irregular geometries. Various methods exist for solving the RTE, including the zonal, Monte Carlo, spherical harmonics, discrete ordinates, and finite volume methods. Traditional mesh-based approaches, which rely on structured or unstructured meshes, struggle with irregular geometries due to: a) the difficulty of conforming structured grids to irregular domains, b) challenges in enforcing boundary conditions correctly, and c) the additional computational cost of unstructured mesh methods. This work presents a second-order accurate method for solving the RTE in irregular geometries. The radiation intensity is discretized using the finite-volume method in both spatial and angular directions on regular Cartesian grid blocks. Leveraging the block-structured adaptive mesh refinement (AMR) framework provided by AMReX, our method refines the grid locally to reduce spatial discretization error, ensuring a converged numerical solution while minimizing computational costs elsewhere. A two-stage deferred correction approach is employed: First, a first-order discretization on grid blocks is solved using an algebraic multigrid method in HYPRE. Second, a correction term is applied explicitly to achieve second-order accuracy. The correction term is calculated by approximating the radiation flux on cell faces using a Total Variation Diminishing (TVD) scheme. This approach ensures quick convergence of the multigrid method while preserving higher-order accuracy of the numerical solution. Irregular geometries are resolved as embedded boundaries (EB), resulting in both cut cells and regular cells. In cut cells, we modify the fluxes using face fractions and incorporate additional contributions from EB boundary conditions. To ensure higher-order convergence near the EB interface, the correction term is modified by interpolating the radiation intensity to fictitious ghost points. The implementation takes advantage of modern supercomputers by leveraging AMReX’sMPI/X parallelization strategy where X can be MPI or a GPU accelerator including CUDA, HIP and DPC++. We validate our solver using classical test cases, both with and without EB, demonstrating accuracy and efficiency. Additionally, we analyze the impact of adaptive mesh refinement on solution accuracy and computational cost, highlighting the advantages of our approach for high-resolution radiation transport simulations.

computational fluid dynamics (CFD)↗
DOE OSTI2023

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Accurate prediction of a spin-state energy difference is crucial for understanding the spin crossover phenomena and is very challenging for density functional approximations, especially for local and semi-local approximations due to delocalization errors. Here, we investigate the effect of the self-interaction error removal from the local spin density approximation (LSDA) and Perdew–Burke–Ernzerhof generalized gradient approximation on the spin-state gaps of Fe(II) complexes with various ligands using recently developed locally scaled self-interaction correction (LSIC) by Zope et al. [J. Chem. Phys. 151, 214108 (2019)]. The LSIC method is exact for one-electron density, recovers the uniform electron gas limit of the underlying functional, and approaches the well-known Perdew–Zunger self-interaction correction (PZSIC) as a particular case when the scaling factor is set to unity. Our results, when compared with reference diffusion Monte Carlo results, show that the PZSIC method significantly overestimates spin-state gaps favoring low spin states for all ligands and does not improve upon density functional approximations. The perturbative LSIC-LSDA using PZSIC densities significantly improves the gaps with a mean absolute error of 0.51 eV but slightly overcorrects for the stronger CO ligands. Finally, the quasi-self-consistent LSIC-LSDA, such as coupled-cluster single double and perturbative triple [CCSD(T)], gives a correct sign of spin-state gaps for all ligands with a mean absolute error of 0.56 eV, comparable to that of CCSD(T) (0.49 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

(U) An Analytic Study of Piezoelectric Ejecta Mass Measurements

We consider the piezoelectric measurement of the areal mass of an ejecta cloud, for the specific case where ejecta are created by a single shock at the free surface and fly ballistically through vacuum to the sensor. To do so, we define time- and velocity-dependent ejecta “areal mass functions” at the source and sensor in terms of typically unknown distribution functions for the ejecta particles. Next, we derive an equation governing the relationship between the areal mass function at the source (which resides in the rest frame of the free surface) and at the sensor (which resides in the laboratory frame). We also derive expressions for the analytic (“true”) accumulated ejecta mass at the sensor and the measured (“inferred”) value obtained via the standard method for analyzing piezoelectric voltage traces. This approach enables us to derive an exact expression for the error imposed upon a piezoelectric ejecta mass measurement (in a perfect system) by the assumption of instantaneous creation. We verify that when the ejecta are created instantaneously (i.e., when the time dependence is a delta function), the piezoelectric inference method exactly reproduces the correct result. When creation is not instantaneous, the standard piezo analysis will always overestimate the true mass. However, the error is generally quite small (less than several percent) for most reasonable velocity and time dependences. In some cases, errors exceeding 10-15% may require velocity distributions or ejecta production timescales inconsistent with experimental observations. These results are demonstrated rigorously with numerous analytic test problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

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↗
DOE OSTI2015

Temperature-dependent spectral mismatch corrections

This study develops the mathematical foundation for a translation of solar cell short-circuit current from one thermal and spectral irradiance operating condition to another without the use of ill-defined and error-prone temperature coefficients typically employed in solar cell metrology. Using the partial derivative of quantum efficiency with respect to temperature, the conventional isothermal expression for spectral mismatch corrections is modified to account for changes of current due to temperature; this modification completely eliminates the need for short-circuit-current temperature coefficients. An example calculation is provided to demonstrate use of the new translation.

14 SOLAR ENERGY↗