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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Planck intermediate results: LIV. The Planck multi-frequency catalogue of non-thermal sources$^\star$

This paper presents the Planck Multi-frequency Catalogue of Non-thermal (i.e. synchrotron-dominated) Sources (PCNT) observed between 30 and 857 GHz by the ESA Planck mission. This catalogue was constructed by selecting objects detected in the full mission all-sky temperature maps at 30 and 143 GHz, with a signal-to-noise ratio (S/N)> 3 in at least one of the two channels after filtering with a particular Mexican hat wavelet. As a result, 29 400 source candidates were selected. Then, a multi-frequency analysis was performed using the Matrix Filters methodology at the position of these objects, and flux densities and errors were calculated for all of them in the nine Planck channels. This catalogue was built using a different methodology than the one adopted for the Planck Catalogue of Compact Sources (PCCS) and the Second Planck Catalogue of Compact Sources (PCCS2), although the initial detection was done with the same pipeline that was used to produce them. The present catalogue is the first unbiased, full-sky catalogue of synchrotron-dominated sources published at millimetre and submillimetre wavelengths and constitutes a powerful database for statistical studies of non-thermal extragalactic sources, whose emission is dominated by the central active galactic nucleus. Together with the full multi-frequency catalogue, we also define the Bright Planck Multi-frequency Catalogue of Non-thermal Sources (PCNTb), where only those objects with a S/N > 4 at both 30 and 143 GHz were selected. In this catalogue 1146 compact sources are detected outside the adopted Planck GAL070 mask; thus, these sources constitute a highly reliable sample of extragalactic radio sources. We also flag the high-significance subsample (PCNThs), a subset of 151 sources that are detected with S/N > 4 in all nine Planck channels, 75 of which are found outside the Planck mask adopted here. The remaining 76 sources inside the Galactic mask are very likely Galactic objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Band-gap corrected density functional theory calculations for InAs/GaSb type II superlattices

We performed pseudopotential based density functional theory (DFT) calculations for GaSb/InAs type II superlattices (T2SLs), with bandgap errors from the local density approximation mitigated by applying an empirical method to correct the bulk bandgaps. Specifically, this work (1) compared the calculated bandgaps with experimental data and non-self-consistent atomistic methods; (2) calculated the T2SL band structures with varying structural parameters; (3) investigated the interfacial effects associated with the no-common-atom heterostructure; and (4) studied the strain effect due to lattice mismatch between the two components. This work demonstrates the feasibility of applying the DFT method to more exotic heterostructures and defect problems related to this material system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Molecular electric moments calculated by using natural orbital functional theory

The molecular electric dipole, quadrupole, and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-ζ Gaussian basis set with polarization functions developed by Sadlej, at the experimental geometries. The performance of the PNOF6 is established by carrying out a statistical analysis of the mean absolute errors with respect to the experiment. The calculated PNOF6 electric moments agree satisfactorily with the corresponding experimental data and are in good agreement with the values obtained by accurate ab initio methods, namely, the coupled-cluster single and doubles and multi-reference single and double excitation configuration interaction methods.

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

A formally certified end-to-end implementation of Shor’s factorization algorithm

Quantum computing technology may soon deliver revolutionary improvements in algorithmic performance, but it is useful only if computed answers are correct. While hardware-level decoherence errors have garnered significant attention, a less recognized obstacle to correctness is that of human programming errors—“bugs.” Techniques familiar to most programmers from the classical domain for avoiding, discovering, and diagnosing bugs do not easily transfer, at scale, to the quantum domain because of its unique characteristics. To address this problem, we have been working to adapt formal methods to quantum programming. With such methods, a programmer writes a mathematical specification alongside the program and semiautomatically proves the program correct with respect to it. The proof’s validity is automatically confirmed—certified—by a “proof assistant.” Formal methods have successfully yielded high-assurance classical software artifacts, and the underlying technology has produced certified proofs of major mathematical theorems. As a demonstration of the feasibility of applying formal methods to quantum programming, we present a formally certified end-to-end implementation of Shor’s prime factorization algorithm, developed as part of a framework for applying the certified approach to general applications. By leveraging our framework, one can significantly reduce the effects of human errors and obtain a high-assurance implementation of large-scale quantum applications in a principled way.

Science & Technology - Other Topics↗
DOE OSTI2026

DESI DR1 Ly α 1D power spectrum: Validation of estimators

The Data Release 1 (DR1) of the Dark Energy Spectroscopic Instrument (DESI) is the largest sample to date for small-scale Lyα forest cosmology, accessed through its one-dimensional power spectrum (P 1D ). The Lyα forest P 1D is extracted from quasar spectra that are highly inhomogeneous (both in wavelength and between quasars) in noise properties due to intrinsic properties of the quasar, atmospheric and astrophysical contamination, and also sensitive to low-level details of the spectral extraction pipeline. We employ two estimators in DR1 analysis to measure P 1D : the optimal estimator and the fast Fourier transform (FFT) estimator. To ensure robustness of our DR1 measurements, we validate these two power spectrum and covariance matrix estimation methodologies against the challenging aspects of the data. First, using a set of 20 synthetic 1D realizations of DR1, we derive the masking bias corrections needed for the FFT estimator and the continuum fitting bias needed for both estimators. We demonstrate that both estimators, including their covariances, are unbiased with these corrections using the Kolmogorov-Smirnov test. Second, we substantially extend our previous suite of CCD image simulations to include 675,000 quasars, allowing us to accurately quantify the pipeline's performance. This set of simulations reveals biases at the highest k values, corresponding to a resolution error of a few percent. We base the resolution systematics error budget of DR1 P 1D on these values, but do not derive corrections from them since the simulation fidelity is insufficient for precise corrections.

Lyman alpha forest↗
DOE OSTI2019

GUNDAM: a toolkit for fast spatial correlation functions in galaxy surveys

ABSTRACT We describe the capabilities of a new software package to calculate two-point correlation functions (2PCFs) of large galaxy samples. The code can efficiently estimate 3D/projected/angular 2PCFs with a variety of statistical estimators and bootstrap errors, and is intended to provide a complete framework (including calculation, storage, manipulation, and plotting) to perform this type of spatial analysis with large redshift surveys. Gundam implements a very fast skip list/linked list algorithm that efficiently counts galaxy pairs and avoids the computation of unnecessary distances. It is several orders of magnitude faster than a naive pair counter, and matches or even surpass other advanced algorithms. The implementation is also embarrassingly parallel, making full use of multicore processors or large computational clusters when available. The software is designed to be flexible, user friendly and easily extensible, integrating optimized, well-tested packages already available in the astronomy community. Out of the box, it already provides advanced features such as custom weighting schemes, fibre collision corrections and 2D correlations. Gundam will ultimately provide an efficient toolkit to analyse the large-scale structure ‘buried’ in upcoming extremely large data sets generated by future surveys.

Donoso, E.↗
DOE OSTI2025

Noise-aware circuit compilations for a continuously parameterized two-qubit gateset

State-of-the-art noisy-intermediate-scale quantum processors are currently implemented across a variety of hardware platforms, each with their own distinct gatesets. As such, circuit compilation should not only be aware of but also deeply connect to the native gateset and noise properties of each. Trapped-ion processors are one such platform that provides a gateset that can be continuously parameterized across both one- and two-qubit gates. Here we use the Quantum Scientific Computing Open User Testbed to study noise-aware compilations focused on continuously parameterized two-qubit 𝑍⁢𝑍 gates (based on the Mølmer-Sørensen interaction) using $\scriptsize{SUPERSTAQ}$, a quantum software platform for hardware-aware circuit compiler optimizations. We discuss the realization of 𝑍⁢𝑍 gates with arbitrary angle on the all-to-all connected trapped-ion system. Then we discuss a variety of different compiler optimizations that innately target these 𝑍⁢𝑍 gates and their noise properties. These optimizations include moving from a restricted maximally entangling gateset to a continuously parameterized one, swap mirroring to further reduce the total entangling angle of the operations, focusing the heaviest 𝑍⁢𝑍 angle participation on the best-performing gate pairs, and circuit approximation to remove the least impactful 𝑍⁢𝑍 gates. We demonstrate these compilation approaches on the hardware with randomized quantum volume circuits, observing the potential to realize a larger quantum volume as a result of these optimizations. Using differing yet complementary analysis techniques, we observe the distinct improvements in system performance provided by these noise-aware compilations and study the role of stochastic and coherent error channels for each compilation choice.

Noise↗
DOE OSTI2026

Profusion of symmetry-protected qubits from stable ergodicity breaking

We show how combining a discrete symmetry with topological Hilbert space fragmentation can give rise to exponentially many topologically stable qubits protected by a single discrete symmetry. We illustrate this explicitly with the example of the CZ𝑝 model, where the encoded qubits are prethermally stable to arbitrary symmetry-respecting perturbations for parametrically long times, substantially enhancing the robustness of a recently proposed construction based on nontopological fragmentation. In this model, the encoded qubits naturally come in pairs for which a universal set of transversal logical gates can be performed, ruling out (by the Eastin-Knill theorem) the possibility of using them for quantum error correction. We also comment on the combination of symmetry enrichment and topological fragmentation more generally, and the implications for use of systems exhibiting Hilbert space fragmentation as quantum memories.

kinetically constrained models↗
DOE OSTI2019

Improving small-scale CMB lensing reconstruction

Over the past decade, the gravitational lensing of the Cosmic Microwave Background (CMB) has become a powerful tool for probing the matter distribution in the Universe. The standard technique used to reconstruct the CMB lensing signal employs the quadratic estimator (QE) method, which has recently been shown to be suboptimal for lensing measurements on very small scales in temperature and polarization data. We implement a simple, more optimal method for the small-scale regime, which involves taking the direct inverse of the background gradient. We derive new techniques to make continuous maps of lensing using this "Gradient-Inversion" (GI) method and validate our method with simulated data, finding good agreement with predictions. For idealized simulations of lensing cross- and autospectra that neglect foregrounds, we demonstrate that our method performs significantly better than previous quadratic estimator methods in temperature; at $L=5000-9000$, it reduces errors on the lensing auto-power spectrum by a factor of $\sim 4$ for both idealized CMB-S4 and Simons Observatory-like experiments and by a factor of $\sim 2.6$ for cross-correlations of CMB-S4-like lensing reconstruction and the true lensing field. Finally, we caution that the level of the neglected small-scale foreground power, while low in polarization, is very high in temperature; though we briefly outline foreground mitigation methods, further work on this topic is required. Nevertheless, our results show the future potential for improved small-scale CMB lensing measurements, which could provide stronger constraints on cosmological parameters and astrophysics at high redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Tula: Optimizing Time, Cost, and Generalization in Distributed Large-Batch Training

Distributed training increases the number of batches processed per iteration either by scaling-out (adding more nodes) or scaling-up (increasing the batch-size). However, the largest configuration does not necessarily yield the best performance. Horizontal scaling introduces additional communication overhead, while vertical scaling is constrained by computation cost and device memory limits. Thus, simply increasing the batch-size leads to diminishing returns: training time and cost decrease initially but eventually plateaus, creating a knee-point in the time/cost vs. batch-size pareto curve. The optimal batch-size therefore depends on the underlying model, data and available compute resources. Large batches also suffer from worse model quality due to the well-known “generalization gap”. In this paper, we present Tula, an online service that automatically optimizes time, cost, and convergence quality for large-batch training of convolutional models. It combines parallel-systems modeling with statistical performance prediction to identify the optimal batchsize. Tula predicts training time and cost within 7.5−14% error across multiple models, and achieves up to 20× overall speedup and improves test accuracy by ≈9% on average over standard large-batch training on various vision tasks, thus successfully mitigating the generalization gap and accelerating training at the same time.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗
DOE OSTI2021

Joint Matrix Completion and Compressed Sensing for State Estimation in Low-observable Distribution System

Limited measurement availability at the distribution grid presents challenges for state estimation and situational awareness. This paper combines the advantages of two sparsity-based state estimation approaches (matrix completion and compressive sensing) that have been proposed recently to address the challenge of unobservability. The proposed approach exploits both the low rank structure and a suitable transform domain representation to leverage the correlation structure of the spatio-temporal data matrix while incorporating the powerflow constraints of the distribution grid. Simulations are carried out on three phase unbalanced IEEE 37 test system to verify the effectiveness of the proposed approach. The performance results reveal - (1) the superiority over traditional matrix completion and (2) very low state estimation errors for high compression ratios representing very low observability.

Dahale, Shweta↗
DOE OSTI2025

Real-Time High-Accuracy Digital Wireless Time, Frequency, and Phase Calibration for Coherent Distributed Antenna Arrays

his work presents a fully-digital high-accuracy real-time calibration procedure for frequency and time alignment of open-loop wirelessly coordinated coherent distributed antenna array (CDA) modems, enabling radio frequency (RF) phase coherence of spatially separated commercial off-the-shelf (COTS) software-defined radios (SDRs) without cables or external references such as the global navigation satellite system (GNSS). Building on previous work using high-accuracy spectrally-sparse time of arrival (ToA) waveforms and a multistep ToA refinement process, a high-accuracy two-way time transfer (TWTT)-based time–frequency coordination approach is demonstrated. Due to the two-way nature of the high-accuracy TWTT approach, the time and frequency estimates are Doppler and multipath tolerant, so long as the channel is reciprocal over the synchronization epoch. This technique is experimentally verified using COTS SDRs in a lab environment in static and dynamic scenarios and with significant multipath scatterers. Time, frequency, and phase stability were evaluated by beamforming over coaxial cables to an oscilloscope which achieved time and phase precisions of ~60– 70 ps , with median coherent gains above 99% using optimized coordination parameters, and a beamforming frequency root-mean-square error (RMSE) of 3.73 ppb in a dynamic scenario. Finally, experiments were conducted to compare the performance of this technique with previous works using an analog continuous-wave two-tone (CWTT) frequency reference technique in both static and dynamic settings.

Clock synchronization↗
DOE OSTI2025

S AP F LOWER : an automated tool for sap flow data preprocessing, gap-filling, and analysis using deep learning

Sap flow, a critical process in plant water use and ecosystem water cycles, is often measured using thermal dissipation probes (TDP) due to their ease of installation and continuous data collection. However, sap flow data frequently include noise, outliers, and gaps, creating challenges for analysis and requiring substantial manual processing. We developed S AP F LOWER , a tool that automates data preprocessing, model training, gap-filling, sapwood area scaling and modeling, and water use analysis. It integrates autocleaning, machine learning and deep learning models (e.g. random forest, Gaussian process regression, long short-term memory (LSTM), bidirectional LSTM (BiLSTM)), and efficient workflows to process sap flow data. S AP F LOWER can remove over 90% of noisy data while preserving legitimate variations and achieve high accuracy in gap-filling based on user-determined parameters. Random forest, LSTM, and BiLSTM models reduced root mean square error to 10% or less for long-term gaps. Model training and prediction can be performed efficiently within seconds. S AP F LOWER significantly enhances the efficiency and accessibility of TDP data analysis by automating complex tasks, enabling researchers without programming expertise to employ advanced techniques. Future improvements will focus on species-specific corrections for TDP and support for additional measurement methods. S AP F LOWER is openly available on GitHub (https://github.com/JiaxinWang123/SapFlower) and Zenodo (doi: 10.5281/zenodo.13665919).

ecosystem water balance↗
DOE OSTI2019

Optimization of Kaplan Hydroturbine at Very Low Head With Rim-Driven Generator

The objective of the paper is to study the design and optimization of Kaplan hydroturbines for a very low head (less than 3 m), with a particular emphasis on the use of rim-drive electrical generators. The work is based on an experimental setup and computational fluid dynamics (CFD) analysis of various design parameters for maximum output power and efficiency. Two designs are presented in this paper. One is a 90-cm (35-in.) diameter vertical-oriented Kaplan hydroturbine system as an intended product capable of generating over 50 kW. The other is a smaller, 7.6-cm (3-in.) diameter horizontal-oriented system for prototyping and laboratory verification. Both are analyzed through CFD based on large eddy simulation (LES) of transient turbulence. Specific design for the runner and the stator, intake tube shape, as well as guide vanes upstream of the turbine was studied to get the most from the available head. The intent is to use 3D-printing manufacturing techniques, which may offer original design opportunities as well as the possibility of turbine and water conduit design customization as a function of the head and flow available from a specific site. Based on the CFD analysis, the 7.6-cm diameter system achieved the highest power output and the maximum efficiency at the rotational speed range of 1500–2000 rpm, while for the experimental testing, the optimum rotational speed range was 1000–1500 rpm. Because of the mismatch between CFD and experimental results, the CFD results were correlated due to the presence of air and friction; moreover, error and uncertainty analysis were presented for both methods. For the 90-cm case, the optimum performance was found at a rotational speed around 350 rpm according to the CFD results. Finally, investigating the shape of the intake tube of the hydroturbine setup can significantly increase the power output and the efficiency of the system.

Energy & Fuels↗
DOE OSTI2014

Radiochromic film calibration for low-energy seed brachytherapy dose measurement

Purpose: Radiochromic film dosimetry is typically performed for high energy photons and moderate doses characterizing external beam radiotherapy (XRT). The purpose of this study was to investigate the accuracy of previously established film calibration procedures used in XRT when applied to low-energy, seed-based brachytherapy at higher doses, and to determine necessary modifications to achieve similar accuracy in absolute dose measurements. Methods: Gafchromic EBT3 film was used to measure radiation doses upwards of 35 Gy from 75 kVp, 200 kVp, 6 MV, and (∼28 keV) I-125 photon sources. For the latter irradiations a custom phantom was built to hold a single I-125 seed. Film pieces were scanned with an Epson 10000XL flatbed scanner and the resulting 48-bit RGB TIFF images were analyzed using both FilmQA Pro software andMATLAB. Calibration curves relating dose and optical density via a rational functional form for all three color channels at each irradiation energy were determined with and without the inclusion of uncertainties in the measured optical densities and dose values. The accuracy of calibration curve variations obtained using piecewise fitting, a reduced film measurement area for I-125 irradiation, and a reduced number of dose levels was also investigated. The energy dependence of the film lot used was also analyzed by calculating normalized optical density values. Results: Slight differences were found in the resulting calibration curves for the various fitting methods used. The accuracy of the calibration curves was found to improve at low doses and worsen at high doses when including uncertainties in optical densities and doses, which may better represent the variability that could be seen in film optical density measurements. When exposing the films to doses > 8 Gy, two-segment piecewise fitting was found to be necessary to achieve similar accuracies in absolute dose measurements as when using smaller dose ranges. When reducing the film measurement area for the I-125 irradiations, the accuracy of the calibration curve was degraded due to the presence of localized film heterogeneities. No degradation in the calibration curves was found when reducing the number of calibration points down to only 4, but with piecewise fitting, 6 calibration points as well as a blank film are required. Variations due to photon energy in film optical density of up to 3% were found above doses of 2 Gy. Conclusions: A modified procedure for performing EBT3 film calibration was established for use with low-energy brachytherapy seeds and high dose exposures. The energy dependence between 6 MV and I-125 photons is significant such that film calibrations should be done with an appropriately low-energy source when performing low-energy brachytherapy dose measurements. Two-segment piecewise fitting with the inclusion of errors in measured optical density as well as dose was found to result in the most accurate calibration curves. Above doses of 1 Gy, absolute dose measurements can be made with an accuracy of 1.6% for 6 MV beams and 5.7% for I-125 seed exposures if using the I-125 source for calibration, or 2.3% if using the 75 kVp photon beam for calibration.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

Poster — Thur Eve — 55: An automated XML technique for isocentre verification on the Varian TrueBeam

Isocentre verification tests, such as the Winston-Lutz (WL) test, have gained popularity in the recent years as techniques such as stereotactic radiosurgery/radiotherapy (SRS/SRT) treatments are more commonly performed on radiotherapy linacs. These highly conformal treatments require frequent monitoring of the geometrical accuracy of the isocentre to ensure proper radiation delivery. At our clinic, the WL test is performed by acquiring with the EPID a collection of 8 images of a WL phantom fixed on the couch for various couch/gantry angles. This set of images is later analyzed to determine the isocentre size. The current work addresses the acquisition process. A manual WL test acquisition performed by and experienced physicist takes in average 25 minutes and is prone to user manipulation errors. We have automated this acquisition on a Varian TrueBeam STx linac (Varian, Palo Alto, USA). The Varian developer mode allows the execution of custom-made XML script files to control all aspects of the linac operation. We have created an XML-WL script that cycles through each couch/gantry combinations taking an EPID image at each position. This automated acquisition is done in less than 4 minutes. The reproducibility of the method was verified by repeating the execution of the XML file 5 times. The analysis of the images showed variation of the isocenter size less than 0.1 mm along the X, Y and Z axes and compares favorably to a manual acquisition for which we typically observe variations up to 0.5 mm.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Maximizing the probability of satisfying the clinical goals in radiation therapy treatment planning under setup uncertainty

Purpose: This paper introduces a method that maximizes the probability of satisfying the clinical goals in intensity-modulated radiation therapy treatments subject to setup uncertainty. Methods: The authors perform robust optimization in which the clinical goals are constrained to be satisfied whenever the setup error falls within an uncertainty set. The shape of the uncertainty set is included as a variable in the optimization. The goal of the optimization is to modify the shape of the uncertainty set in order to maximize the probability that the setup error will fall within the modified set. Because the constraints enforce the clinical goals to be satisfied under all setup errors within the uncertainty set, this is equivalent to maximizing the probability of satisfying the clinical goals. This type of robust optimization is studied with respect to photon and proton therapy applied to a prostate case and compared to robust optimization using an a priori defined uncertainty set. Results: Slight reductions of the uncertainty sets resulted in plans that satisfied a larger number of clinical goals than optimization with respect to a priori defined uncertainty sets, both within the reduced uncertainty sets and within the a priori, nonreduced, uncertainty sets. For the prostate case, the plans taking reduced uncertainty sets into account satisfied 1.4 (photons) and 1.5 (protons) times as many clinical goals over the scenarios as the method taking a priori uncertainty sets into account. Conclusions: Reducing the uncertainty sets enabled the optimization to find better solutions with respect to the errors within the reduced as well as the nonreduced uncertainty sets and thereby achieve higher probability of satisfying the clinical goals. This shows that asking for a little less in the optimization sometimes leads to better overall plan quality.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2013

GPU-Accelerated Denoising in 3D (GD3D)

The raw computational power GPU Accelerators enables fast denoising of 3D MR images using bilateral filtering, anisotropic diffusion, and non-local means. This software addresses two facets of this promising application: what tuning is necessary to achieve optimal performance on a modern GPU? And what parameters yield the best denoising results in practice? To answer the first question, the software performs an autotuning step to empirically determine optimal memory blocking on the GPU. To answer the second, it performs a sweep of algorithm parameters to determine the combination that best reduces the mean squared error relative to a noiseless reference image.

Howison, Mark↗