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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Weak-lensing Power Spectrum Reconstruction by Counting Galaxies. I. The ABS Method

We propose an analytical method of blind separation (ABS) of cosmic magnification from the intrinsic fluctuations of galaxy number density in the observed galaxy number density distribution. The ABS method utilizes the different dependences of the signal (cosmic magnification) and contamination (galaxy intrinsic clustering) on galaxy flux to separate the two. It works directly on the measured cross-galaxy angular power spectra between different flux bins. It determines/reconstructs the lensing power spectrum analytically, without assumptions of galaxy intrinsic clustering and cosmology. It is unbiased in the limit of an infinite number of galaxies. In reality, the lensing reconstruction accuracy depends on survey configurations, galaxy biases, and other complexities due to a finite number of galaxies and the resulting shot noise fluctuations in the cross-galaxy power spectra. We estimate its performance (systematic and statistical errors) in various cases. We find that stage IV dark energy surveys such as Square Kilometre Array and Large Synoptic Survey Telescope are capable of reconstructing the lensing power spectrum at z≃1 and ℓ≲5000 accurately. This lensing reconstruction only requires counting galaxies and is therefore highly complementary to cosmic shear measurement by the same surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

RedMaPPer: Evolution and Mass Dependence of the Conditional Luminosity Functions of Red Galaxies in Galaxy Clusters

In this work we characterize the luminosity distribution, halo-mass dependence, and redshift evolution of red galaxies in galaxy clusters using the SDSS Data Release 8 redMaPPer cluster sample. We propose a simple prescription for the relationship between the luminosity of both red central and red satellite galaxies and the mass of their host halos, and show that this model is well fit by the data. Using a larger galaxy cluster sample than previously employed in the literature, we find that the luminosities of red central galaxies scale as $\langle \mathrm{log}L\rangle \propto {A}_{L}\mathrm{log}({M}_{200b})$, with A L = 0.39 ± 0.04, and that the scatter of the red central galaxy luminosity at fixed M 200b (${\sigma }_{\mathrm{log}L| M}$) is ${0.23}_{-0.04}^{+0.05}$ dex, with the error bar including systematics due to mis-centering of the cluster finder, photometry, and photometric redshift estimation. Our data prefers a positive correlation between the luminosity of red central galaxies and the observed richness of clusters at a fixed halo mass, with an effective correlation coefficient ${d}_{\mathrm{eff}}={0.36}_{-0.16}^{+0.17}$. The characteristic luminosity of red satellites becomes dimmer from z = 0.3 to z = 0.1 by ~20% after accounting for passive evolution. We estimate the fraction of galaxy clusters where the brightest red galaxy is not the central to be P BNC ~ 20%. We discuss implications of these findings in the context of galaxy evolution and the galaxy–halo connection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Development and application of a standardized flow measurement uncertainty analysis framework to various low-head short-converging intake types across the United States federal hydropower fleet

Turbine discharges at low-head short converging intakes are difficult to measure accurately. The proximity of the measurement section to the intake entrance admits large uncertainties related to asymmetry of the velocity profile, swirl, and turbulence. Existing turbine performance codes [10, 24] do not address this special case and published literature is largely silent on rigorous evaluation of uncertainties associated with this measurement context. The American Society of Mechanical Engineers (ASME) Committee investigated the use of Acoustic transit time (ATT), Acoustic scintillation (AS), and Current meter (CM) in a short converging intake at the Kootenay Canal Generating Station in 2009. Based on their findings, a standardized uncertainty analysis (UA) framework for velocity-area method (specifically for CM measurements) is presented in this paper given the fact that CM is still the most fundamental and common type of measurement system. Typical sources of systematic and random errors associated with CM measurements are investigated, and the major sources of uncertainties associated with turbulence and velocity fluctuations, numerical velocity integration technique (bi-cubic spline), and the number and placement of current meters are being considered for an evaluation. Since the velocity measurements in a short converging intake are associated with complex nonlinear and time varying uncertainties (e.g., Reynolds stress in fluid dynamics), simply applying the law of propagation of uncertainty is known to overestimate the measurement variance while the Monte Carlo method does not. Therefore, a pseudo-Monte Carlo simulation method (random flow generation technique [8]) which was initially developed for the purpose of establishing upstream or initial conditions in the Large-Eddy Simulation (LES) and the Direct Numerical Simulation (DNS) is used to statistically determine uncertainties associated with turbulence and velocity fluctuations. This technique is then combined with a bi-cubic spline interpolation method which converts point velocities into a continuous velocity distribution over the measurement domain. Subsequently the number and placement of current meters are simulated to investigate the accuracy of the estimated flow rates using the numerical velocity-area integration method outlined in ISO 3354 [12]. The authors herein consider that statistics on generated flow rates processed with bi-cubic interpolation and sensor simulations are the combined uncertainties which already accounted for the effects of all those three uncertainty sources. A preliminary analysis based on the current meter data obtained through an upgrade acceptance test of a single unit located in a mainstem plant has been presented.

Smith, Brennan T↗
DOE OSTI2016

Particle-image Velocimetry Sensitivity through Automatic Differentiation

A commonly encountered difficulty in modern experimental fluid dynamics experiments is the need for full-flow visualization and measurement; traditional techniques such as hot-wire probes and laser Doppler velocimetry cannot provide such information without difficult scanning procedures. Particle-image velocimetry (PIV) is a measurement technique which can overcome this spatial limitation to provide real-time three-dimensional fluid velocity vectors for an entire plane within the flow, as opposed to a single point that is provided by other measurement techniques. To accomplish this, a PIV system seeds the fluid flow with tracer particles; these must have nearly the same density as that of the fluid and a high drag coefficient to ensure that they follow the fluid flow without deviation. A laser is sent through optics to expand its beam into a sheet which illuminates the plane of interest in the fluid. The particles reflect more light than the fluid, and their image is recorded using a high speed camera. Due to limitations in bandwidth, video cannot be taken fast enough to be useful, and instead pairs of images are captured with a known separation in time. The illuminated particles will move between the two images taken by the camera, and their relative motion can be used to compute the fluid velocity at that point. When a single camera is used, only two-dimensional velocity vectors can be computed, but with the addition of another camera this can be improved to full three-dimensional vectors. The flow's time evolution can be measured by taking series of image pairs and processing each pair to get the velocity field at the time between each image pair. Only the two-dimensional version will be considered in this work. To compute the velocity vectors of the flow, the images are broken up into interrogation regions, usually in a uniform grid. In the most basic PIV algorithm, corresponding regions in the image pairs are cross-correlated to compute the most likely displacement from one image to the next. This is used since the cross correlation will achieve a maximum value when the two interrogation regions line up the best. The location of the peak in the correlation map and scaling information for the optical setup is used to compute the particle displacement from one image to the next. This process is similar to holding two semi-transparent images and moving one until they match as well as possible. Sub-pixel displacements between images can be obtained by fitting a Gaussian function to the correlation peak. Knowing the displacement vector for each set of interrogation regions in the image pair, it is a simple matter to divide by the time gap between the two images to compute the fluid velocity at the point in time and space. Since there are many interrogation regions in each image pair, the velocity field for a sheet is sampled according to the arrangement of the interrogation regions. The sensitivity of the final computed vector to the input images is difficult to compute, and has led most considerations of uncertainty in the PIV field to apply Monte Carlo methods and correlations to quantify the systematic and random errors which result from application of various PIV algorithms. In this work, automatic differentiation (AD) has been used to trace the dependence of velocity vectors computed using the correlation-peak PIV algorithm back to the input values given to an artificial image generator. These initial results form the foundation for continued work in the application of AD to algorithms in PIV. They demonstrate that AD methods can be successfully applied to PIV algorithms without undue complexity. The derivatives of each individual vector with regard to the coefficients of the velocity field used to create the artificial images can be computed and the statistics of them considered collectively, or correlated between each other to quantify the effectiveness of a PIV algorithm. With the initial implementation complete, adding extra algorithms is relatively simple and considerable data can be generated for analysis. It is hoped that application of these methods can lead to improved PIV algorithms which demonstrate better sensitivity to small variations in particle displacement. While these methods can be used as an analysis tool for refinement of new algorithms, computation of actual resultant vector sensitivities to input images' individual pixels is the next logical step of this work. Such information will be analyzed with experimental data to produce a better understanding of how output vectors' uncertainty relates to the actual image pairs, and lead to automatic bad vector removal. (authors)

42 ENGINEERING↗
DOE OSTI2013

Neutron-skin uncertainties of Skyrme energy density functionals

Neutron-skin thickness is an excellent indicator of isovector properties of atomic nuclei. As such, it correlates strongly with observables in finite nuclei that depend on neutron-to-proton imbalance and the nuclear symmetry energy that characterizes the equation of state of neutron-rich matter. A rich worldwide experimental program involving studies with rare isotopes, parity-violating electron scattering, and astronomical observations is devoted to pinning down the isovector sector of nuclear models. We assess the theoretical systematic and statistical uncertainties of neutron-skin thickness and relate them to the equation of state of nuclear matter, and in particular to nuclear symmetry energy parameters. We use the nuclear superfluid density functional theory with several Skyrme energy density functionals and density dependent pairing. To evaluate statistical errors and their budget, we employ the statistical covariance technique. We find that the errors on neutron skin increase with neutron excess. Statistical errors due to uncertain coupling constants of the density functional are found to be larger than systematic errors, the latter not exceeding 0.06 fm in most neutron-rich nuclei across the nuclear landscape. The single major source of uncertainty is the poorly determined slope $L$ of the symmetry energy that parametrizes its density dependence. To provide essential constraints on the symmetry energy of the nuclear energy density functional, next-generation measurements of neutron skins are required to deliver precision better than 0.06 fm.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Benchmarking machine learning strategies for phase-field problems

Abstract We present a comprehensive benchmarking framework for evaluating machine-learning approaches applied to phase-field problems. This framework focuses on four key analysis areas crucial for assessing the performance of such approaches in a systematic and structured way. Firstly, interpolation tasks are examined to identify trends in prediction accuracy and accumulation of error over simulation time. Secondly, extrapolation tasks are also evaluated according to the same metrics. Thirdly, the relationship between model performance and data requirements is investigated to understand the impact on predictions and robustness of these approaches. Finally, systematic errors are analyzed to identify specific events or inadvertent rare events triggering high errors. Quantitative metrics evaluating the local and global description of the microstructure evolution, along with other scalar metrics representative of phase-field problems, are used across these four analysis areas. This benchmarking framework provides a path to evaluate the effectiveness and limitations of machine-learning strategies applied to phase-field problems, ultimately facilitating their practical application.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-G-BRB-11: On the Sensitivity of An EPID-Based 3D Dose Verification System to Detect Delivery Errors in VMAT Treatments

Purpose: To investigate the sensitivity of an EPID-based 3D dose verification system to detect delivery errors in VMAT treatments. Methods: For this study 41 EPID-reconstructed 3D in vivo dose distributions of 15 different VMAT plans (H&N, lung, prostate and rectum) were selected. To simulate the effect of delivery errors, their TPS plans were modified by: 1) scaling of the monitor units by ±3% and ±6% and 2) systematic shifting of leaf bank positions by ±1mm, ±2mm and ±5mm. The 3D in vivo dose distributions where then compared to the unmodified and modified treatment plans. To determine the detectability of the various delivery errors, we made use of a receiver operator characteristic (ROC) methodology. True positive and false positive rates were calculated as a function of the γ-parameters γmean, γ1% (near-maximum γ) and the PTV dose parameter ΔD{sub 50} (i.e. D{sub 50}(EPID)-D{sub 50}(TPS)). The ROC curve is constructed by plotting the true positive rate vs. the false positive rate. The area under the ROC curve (AUC) then serves as a measure of the performance of the EPID dosimetry system in detecting a particular error; an ideal system has AUC=1. Results: The AUC ranges for the machine output errors and systematic leaf position errors were [0.64 – 0.93] and [0.48 – 0.92] respectively using γmean, [0.57 – 0.79] and [0.46 – 0.85] using γ1% and [0.61 – 0.77] and [ 0.48 – 0.62] using ΔD{sub 50}. Conclusion: For the verification of VMAT deliveries, the parameter γmean is the best discriminator for the detection of systematic leaf position errors and monitor unit scaling errors. Compared to γmean and γ1%, the parameter ΔD{sub 50} performs worse as a discriminator in all cases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Inter- and Intrafraction Target Motion in Highly Focused Single Vocal Cord Irradiation of T1a Larynx Cancer Patients

Purpose: The purpose of this study was to verify clinical target volume–planning target volume (CTV-PTV) margins in single vocal cord irradiation (SVCI) of T1a larynx tumors and characterize inter- and intrafraction target motion. Methods and Materials: For 42 patients, a single vocal cord was irradiated using intensity modulated radiation therapy at a total dose of 58.1 Gy (16 fractions × 3.63 Gy). A daily cone beam computed tomography (CBCT) scan was performed to online correct the setup of the thyroid cartilage after patient positioning with in-room lasers (interfraction motion correction). To monitor intrafraction motion, CBCT scans were also acquired just after patient repositioning and after dose delivery. A mixed online-offline setup correction protocol (“O2 protocol”) was designed to compensate for both inter- and intrafraction motion. Results: Observed interfraction, systematic (Σ), and random (σ) setup errors in left-right (LR), craniocaudal (CC), and anteroposterior (AP) directions were 0.9, 2.0, and 1.1 mm and 1.0, 1.6, and 1.0 mm, respectively. After correction of these errors, the following intrafraction movements derived from the CBCT acquired after dose delivery were: Σ = 0.4, 1.3, and 0.7 mm, and σ = 0.8, 1.4, and 0.8 mm. More than half of the patients showed a systematic non-zero intrafraction shift in target position, (ie, the mean intrafraction displacement over the treatment fractions was statistically significantly different from zero; P<.05). With the applied CTV-PTV margins (for most patients 3, 5, and 3 mm in LR, CC, and AP directions, respectively), the minimum CTV dose, estimated from the target displacements observed in the last CBCT, was at least 94% of the prescribed dose for all patients and more than 98% for most patients (37 of 42). The proposed O2 protocol could effectively reduce the systematic intrafraction errors observed after dose delivery to almost zero (Σ = 0.1, 0.2, 0.2 mm). Conclusions: With adequate image guidance and CTV-PTV margins in LR, CC, and AP directions of 3, 5, and 3 mm, respectively, excellent target coverage in SVCI could be ensured.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

The potential energy curve of the F{sub 2} molecule is calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC) using Configuration Interaction (CI)-type trial wavefunctions. To keep the number of determinants reasonable and thus make FN-DMC calculations feasible in practice, the CI expansion is restricted to those determinants that contribute the most to the total energy. The selection of the determinants is made using the CIPSI approach (Configuration Interaction using a Perturbative Selection made Iteratively). The trial wavefunction used in FN-DMC is directly issued from the deterministic CI program; no Jastrow factor is used and no preliminary multi-parameter stochastic optimization of the trial wavefunction is performed. The nodes of CIPSI wavefunctions are found to reduce significantly the fixed-node error and to be systematically improved upon increasing the number of selected determinants. To reduce the non-parallelism error of the potential energy curve, a scheme based on the use of a R-dependent number of determinants is introduced. Using Dunning’s cc-pVDZ basis set, the FN-DMC energy curve of F{sub 2} is found to be of a quality similar to that obtained with full configuration interaction/cc-pVQZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

DETECTION OF LENSING SUBSTRUCTURE USING ALMA OBSERVATIONS OF THE DUSTY GALAXY SDP.81

We study the abundance of substructure in the matter density near galaxies using ALMA Science Verification observations of the strong lensing system SDP.81. We present a method to measure the abundance of subhalos around galaxies using interferometric observations of gravitational lenses. Using simulated ALMA observations we explore the effects of various systematics, including antenna phase errors and source priors, and show how such errors may be measured or marginalized. We apply our formalism to ALMA observations of SDP.81. We find evidence for the presence of a M = 10{sup 8.96±0.12} M {sub ⊙} subhalo near one of the images, with a significance of 6.9 σ in a joint fit to data from bands 6 and 7; the effect of the subhalo is also detected in both bands individually. We also derive constraints on the abundance of dark matter (DM) subhalos down to M ∼ 2 × 10{sup 7} M {sub ⊙}, pushing down to the mass regime of the smallest detected satellites in the Local Group, where there are significant discrepancies between the observed population of luminous galaxies and predicted DM subhalos. We find hints of additional substructure, warranting further study using the full SDP.81 data set (including, for example, the spectroscopic imaging of the lensed carbon monoxide emission). We compare the results of this search to the predictions of ΛCDM halos, and find that given current uncertainties in the host halo properties of SDP.81, our measurements of substructure are consistent with theoretical expectations. Observations of larger samples of gravitational lenses with ALMA should be able to improve the constraints on the abundance of galactic substructure.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Under conditions of large geometric miss, tumor control probability can be higher for static gantry intensity-modulated radiation therapy compared to volume-modulated arc therapy for prostate cancer

The purpose of this work was to compare static gantry intensity-modulated radiation therapy (IMRT) with volume-modulated arc therapy (VMAT) in terms of tumor control probability (TCP) under scenarios involving large geometric misses, i.e., those beyond what are accounted for when margin expansion is determined. Using a planning approach typical for these treatments, a linear-quadratic–based model for TCP was used to compare mean TCP values for a population of patients who experiences a geometric miss (i.e., systematic and random shifts of the clinical target volume within the planning target dose distribution). A Monte Carlo approach was used to account for the different biological sensitivities of a population of patients. Interestingly, for errors consisting of coplanar systematic target volume offsets and three-dimensional random offsets, static gantry IMRT appears to offer an advantage over VMAT in that larger shift errors are tolerated for the same mean TCP. For example, under the conditions simulated, erroneous systematic shifts of 15 mm directly between or directly into static gantry IMRT fields result in mean TCP values between 96% and 98%, whereas the same errors on VMAT plans result in mean TCP values between 45% and 74%. Random geometric shifts of the target volume were characterized using normal distributions in each Cartesian dimension. When the standard deviations were doubled from those values assumed in the derivation of the treatment margins, our model showed a 7% drop in mean TCP for the static gantry IMRT plans but a 20% drop in TCP for the VMAT plans. Although adding a margin for error to a clinical target volume is perhaps the best approach to account for expected geometric misses, this work suggests that static gantry IMRT may offer a treatment that is more tolerant to geometric miss errors than VMAT.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2014

SU-E-J-248: Comparative Study of Two Image Registration for Image-Guided Radiation Therapy in Esophageal Cancer

Purpose: Image-guided radiation therapy (IGRT) is one of the major treatment of esophageal cancer. Gray value registration and bone registration are two kinds of image registration, the purpose of this work is to compare which one is more suitable for esophageal cancer patients. Methods: Twenty three esophageal patients were treated by Elekta Synergy, CBCT images were acquired and automatically registered to planning kilovoltage CT scans according to gray value or bone registration. The setup errors were measured in the X, Y and Z axis, respectively. Two kinds of setup errors were analysed by matching T test statistical method. Results: Four hundred and five groups of CBCT images were available and the systematic and random setup errors (cm) in X, Y, Z directions were 0.35, 0.63, 0.29 and 0.31, 0.53, 0.21 with gray value registration, while 0.37, 0.64, 0.26 and 0.32, 0.55, 0.20 with bone registration, respectively. Compared with bone registration and gray value registration, the setup errors in X and Z axis have significant differences. In Y axis, both measurement comparison results of T value is 0.256 (P value > 0.05); In X axis, the T value is 5.287(P value < 0.05); In Z axis, the T value is −5.138 (P value < 0.05). Conclusion: Gray value registration is recommended in image-guided radiotherapy for esophageal cancer and the other thoracic tumors. Manual registration could be applied when it is necessary. Bone registration is more suitable for the head tumor and pelvic tumor department where composed of redundant interconnected and immobile bone tissue.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Behavior and mechanisms of Doppler wind lidar error in varying stability regimes

Abstract. Wind lidars are widespread and important tools in atmospheric observations. An intrinsic part of lidar measurement error is due to atmospheric variability in the remote-sensing scan volume. This study describes and quantifies the distribution of measurement error due to turbulence in varying atmospheric stability. While the lidar error model is general, we demonstrate the approach using large ensembles of virtual WindCube V2 lidar performing a profiling Doppler-beam-swinging scan in quasi-stationary large-eddy simulations (LESs) of convective and stable boundary layers. Error trends vary with the stability regime, time averaging of results, and observation height. A systematic analysis of the observation error explains dominant mechanisms and supports the findings of the empirical results. Treating the error under a random variable framework allows for informed predictions about the effect of different configurations or conditions on lidar performance. Convective conditions are most prone to large errors (up to 1.5 m s−1 in 1 Hz wind speed in strong convection), driven by the large vertical velocity variances in convective conditions and the high elevation angle of the scanning beams (62∘). Range-gate weighting induces a negative bias into the horizontal wind speeds near the surface shear layer (−0.2 m s−1 in the stable test case). Errors in the horizontal wind speed and direction computed from the wind components are sensitive to the background wind speed but have negligible dependence on the relative orientation of the instrument. Especially during low winds and in the presence of large errors in the horizontal velocity estimates, the reported wind speed is subject to a systematic positive bias (up to 0.4 m s−1 in 1 Hz measurements in strong convection). Vector time-averaged measurements can improve the behavior of the error distributions (reducing the 10 min wind speed error standard deviation to <0.3 m s−1 and the bias to <0.1 m s−1 in strong convection) with a predictable effectiveness related to the number of decorrelated samples in the time window. Hybrid schemes weighting the 10 min scalar- and vector-averaged lidar measurements are shown to be effective at reducing the wind speed biases compared to cup measurements in most of the simulated conditions, with time averages longer than 10 min recommended for best use in some unstable conditions. The approach in decomposing the error mechanisms with the help of the LES flow field could be extended to more complex measurement scenarios and scans.

17 WIND ENERGY↗
DOE OSTI2017

Analysis of, and defense against, spurious actuations and other incorrect behaviors of digital control systems - 390

Modern digital instrumentation and control (I and C) systems offer nearly unlimited functional capability. However, the complexity of their design (including their system software and application software) is significantly higher than that of conventional, hardwired systems, to the point that it is generally impossible to demonstrate that there are no residual design errors, even when the best development and verification techniques have been applied. When activated by specific conditions, design errors could result in systematic failures, i.e., failures that occur deterministically each time and wherever an activating condition is present. Redundancy could be defeated when the same design error affects multiple channels or systems, and the activating condition affects several of these channels or systems. In the case of safety I and C systems, most of the functions are poised protection functions that must be actuated when and only when a demand situation occurs in the plant. In nuclear power plants, the most dangerous failure mode for such functions generally is failure to actuate, and many measures are taken to protect from such failure mode. This paper considers the other failure modes of safety I and C functions, and also the failure modes of the other I and C functions that are less important to safety. It is not limited to poised functions, and considers other types of functions such as regulation functions or human interface functions. It proposes a framework for analyzing and providing defense against spurious actuations and other incorrect behaviors from digital I and C systems directly interacting with the plant process or with operators: these might be useful for example to justify that design bases for reactor protection are adequate, or to ensure plant performance and availability. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC

To follow up on the unexpectedly good performance of several coupled-cluster models with approximate inclusion of 3-body clusters we performed a more complete assessment of the 3CC method for accurate computational thermochemistry in the standard HEAT framework. New spin-integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-ζ basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean absolute errors in cc-pVDZ {3CC, CCSDT, and CCSD(T)} electronic (per valence electron) and atomization energies relative to the CCSDTQ reference for the HEAT data set, were {24, 70, 122} μE h /e and {0.46, 2.00, 2.58} kJ/mol, respectively. The mean absolute errors in the complete-basis-set limit {3CC, CCSDT, and CCSD(T)} atomization energies relative to the HEAT model reference, were {0.52, 2.00, and 1.07} kJ/mol, The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post- CCSD(T) thermochemistry applications, as well as the preferred alternative to CCSDT in general.

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

Systematic approach for simultaneously correcting the band-gap and p - d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

Wang, Jianwei↗
DOE OSTI2026

LAF-Net: A Deep Residual and Cross-Attention Framework for Day-Ahead Load Forecasting: Preprint

Accurate day-ahead load forecasting is essential for reliable power system operations and market efficiency. System operators such as the Midcontinent Independent System Operator (MISO) rely on forecasts from multiple vendors, yet combining them effectively remains a persistent challenge due to vendor-specific biases. This paper presents a novel LSTM-Attention Fusion Network with Error Representation (LAF-Net) that enhances day-ahead hourly load forecasting through deep residual learning and multi-modal cross-attention. The proposed model builds a historical error memory from past vendor performance and dynamically queries it with future hour context to generate adaptive, hour-specific trust weights for each vendor. A bounded residual correction further refines forecasts by mitigating systematic and temporally localized errors. Tested on real MISO LBA data with multi-vendor forecasts, LAF-Net consistently outperforms the best vendor baseline across all 38 LBAs, achieving more than a 40% reduction in system-level mean absolute error (MAE) during peak load hours relative to the best vendor baseline.

24 POWER TRANSMISSION AND DISTRIBUTION↗