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NASA NTRS1998

A transition matrix approach to the Davenport gryo calibration scheme

The in-flight gyro calibration scheme commonly used by NASA Goddard Space Flight Center (GSFC) attitude ground support teams closely follows an original version of the Davenport algorithm developed in the late seventies. Its basic idea is to minimize the least-squares differences between attitudes gyro- propagated over the course of a maneuver and those determined using post- maneuver sensor measurements. The paper represents the scheme in a recursive form by combining necessary partials into a rectangular matrix, which is propagated in exactly the same way as a Kalman filters square transition matrix. The nontrivial structure of the propagation matrix arises from the fact that attitude errors are not included in the state vector, and therefore their derivatives with respect to estimated a parameters do not appear in the transition matrix gyro defined in the conventional way. In cases when the required accuracy can be achieved by a single iteration, representation of the Davenport gyro calibration scheme in a recursive form allows one to discard each gyro measurement immediately after it was used to propagate the attitude and state transition matrix. Another advantage of the new approach is that it utilizes the same expression for the error sensitivity matrix as that used by the Kalman filter. As a result the suggested modification of the Davenport algorithm made it possible to reuse software modules implemented in the Kalman filter estimator, where both attitude errors and gyro calibration parameters are included in the state vector. The new approach has been implemented in the ground calibration utilities used to support the Tropical Rainfall Measuring Mission (TRMM). The paper analyzes some preliminary results of gyro calibration performed by the TRMM ground attitude support team. It is demonstrated that an effect of the second iteration on estimated values of calibration parameters is negligibly small, and therefore there is no need to store processed gyro data. This opens a promising opportunity for onboard implementation of the suggested recursive procedure by combining, it with the Kalman filter used to obtain necessary attitude solutions at the beginning and end of each maneuver.

Natanson, G. A.↗

NASA NTRS2003

Three Dimensional Numerical Simulation of Rocket-based Combined-cycle Engine Response During Mode Transition Events

The GTX program at NASA Glenn Research Center is designed to develop a launch vehicle concept based on rocket-based combined-cycle (RBCC) propulsion. Experimental testing, cycle analysis, and computational fluid dynamics modeling have all demonstrated the viability of the GTX concept, yet significant technical issues and challenges still remain. Our research effort develops a unique capability for dynamic CFD simulation of complete high-speed propulsion devices and focuses this technology toward analysis of the GTX response during critical mode transition events. Our principal attention is focused on Mode 1/Mode 2 operation, in which initial rocket propulsion is transitioned into thermal-throat ramjet propulsion. A critical element of the GTX concept is the use of an Independent Ramjet Stream (IRS) cycle to provide propulsion at Mach numbers less than 3. In the IRS cycle, rocket thrust is initially used for primary power, and the hot rocket plume is used as a flame-holding mechanism for hydrogen fuel injected into the secondary air stream. A critical aspect is the establishment of a thermal throat in the secondary stream through the combination of area reduction effects and combustion-induced heat release. This is a necessity to enable the power-down of the rocket and the eventual shift to ramjet mode. Our focus in this first year of the grant has been in three areas, each progressing directly toward the key initial goal of simulating thermal throat formation during the IRS cycle: CFD algorithm development; simulation of Mode 1 experiments conducted at Glenn's Rig 1 facility; and IRS cycle simulations. The remainder of this report discusses each of these efforts in detail and presents a plan of work for the next year.

Edwards, Jack R.↗

NASA NTRS2018

Challenges in Development of Online Visualization and Analysis Tools for Satellite Data

Over the years, various online visualization and analysis tools have been developed to facilitate satellite data access and help scientific users around the world to conduct research and develop applications (e.g., data product evaluation, what-if questions, etc.). For those who are new to satellite data products, using them can be a daunting task due to many obstacles in data processing such as data formats, complex data structures, special software packages, unfamiliar terminology, etc., especially when one is not sure whether a dataset is suitable for his/er research project. Even for experienced users, developing software for data processing and analysis can be a costly and time-consuming task. Online visualization tools can overcome many of these difficulties and allow users to focus on scientific questions. For example, Giovanni (the Geospatial Interactive Online Visualization and Analysis Infrastructure, https://giovanni.gsfc.nasa.gov), developed by the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), allows access over 1900 satellite and model variables in 82 measurement groups of 8 disciplines without downloading data and software. Main features include basic functions for data analysis and visualization, data provenance, output data in different formats (ASCII, NetCDF, GeoTIFF), and more. Over the years, ~1700 peer-reviewed publications in different disciplines have been benefited from Giovanni in research activities (e.g. initial investigation, what-if questions, product evaluation). Despite the success of online visualization and analysis tools, challenges and new opportunities still exist and more can be done with new requirements and technology. Examples are: a) how to increase the efficiency of dataset search by enhancing intuitive aspects; b) how to facilitate interdisciplinary research; c) how to provide data quality information; d) how to engage users to participate in data quality assessment; and more. NASA Earth Observing System Data and Information System (EOSDIS) satellite-based data products are processed at various levels ranging from Level 0 to Level 4. While most users use data products at higher levels (Level-3 and 4), products at lower levels are still important for case studies, algorithm development, ground validation, etc. In this presentation, we will use Giovanni as an example to present and discuss challenges and near-future opportunities for satellite data online visualization and analysis tools.

Liu, Zhong↗

NASA NTRS2022

A Survey of Mathematical Structures for Lunar Networks

To sustain the current and increasing accessibility of space, a scalable communications infrastructure (i.e. the Solar System Internet, SSI) is necessary. The goal of this paper is to begin the discovery of the fundamental underlying mathematical structure of space networks to help the research community harness these structures for algorithm development and optimization. To ensure the applicability of the research, the approaches are considered through the lens of simulated scenarios inspired by the Artemis Back-to-the-Moon mission set for 2024. We note that any approach to an SSI must fit under the umbrella of Delay Tolerant Networking (DTN), due to celestial mobility, high link latencies, high variance in link latencies, disconnections, lack of end-to-end paths, and so on. These difficulties are exacerbated by the fact that the underlying structure of a space network is a time-evolving network and may experience multiple discontinuities in its topology. In this paper we propose several novel approaches to a mathematical foundation for Delay Tolerant Networking Theory that fall outside the traditional scope of temporal network theory. These techniques include methods from Topological Data Analysis, Dynamic Graph Analysis, Applied Algebraic Geometry, Probability Theory, and Game Theory. Some of these methods include tools adapted to the study of dynamic metric spaces, such as zigzag persistent homology and their higher parameter analogs. We find that several of these methods target desired engineering outcomes such as discovery and automatic sub-netting. While each approach is theoretical, they are also algorithmic in nature and offer immediate practical applications. The paper concludes with comparisons of the various methods along with suggestions for future work.

Delay tolerant networking↗

NASA NTRS2002

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes for the compressible Euler and Navier-Stokes equations has been developed and verified by the authors and collaborators. These schemes are suitable for the problems in question. Basically, the scheme consists of sixth-order or higher non-dissipative spatial difference operators as the base scheme. To control the amount of numerical dissipation, multiresolution wavelets are used as sensors to adaptively limit the amount and to aid the selection and/or blending of the appropriate types of numerical dissipation to be used. Magnetohydrodynamics (MHD) waves play a key role in drag reduction in highly maneuverable high speed combat aircraft, in space weather forecasting, and in the understanding of the dynamics of the evolution of our solar system and the main sequence stars. Although there exist a few well-studied second and third-order high-resolution shock-capturing schemes for the MHD in the literature, these schemes are too diffusive and not practical for turbulence/combustion MHD flows. On the other hand, extension of higher than third-order high-resolution schemes to the MHD system of equations is not straightforward. Unlike the hydrodynamic equations, the inviscid MHD system is non-strictly hyperbolic with non-convex fluxes. The wave structures and shock types are different from their hydrodynamic counterparts. Many of the non-traditional hydrodynamic shocks are not fully understood. Consequently, reliable and highly accurate numerical schemes for multiscale MHD equations pose a great challenge to algorithm development. In addition, controlling the numerical error of the divergence free condition of the magnetic fields for high order methods has been a stumbling block. Lower order methods are not practical for the astrophysical problems in question. We propose to extend our hydrodynamics schemes to the MHD equations with several desired properties over commonly used MHD schemes.

Sjoegreen, Bjoern↗

NASA NTRS2010

The Global Precipitation Measurement (GPM) Mission: Overview and U.S. Status

The Global Precipitation Measurement (GPM) Mission is an international satellite mission designed to unify and advance precipitation measurements from a constellation of research and operational microwave sensors. NASA and JAXA will deploy the GPM Core Observatory carrying an advanced radar-radiometer system to serve as a physics observatory and a transfer standard for inter-calibration of constellation radiometers. The GPM Core Observatory is scheduled for launch in July 2013. NASA will provide a second radiometer to be flown on a partner-provided GPM Low-Inclination Observatory to enhance the near real-time monitoring of hurricanes and mid-latitude storms. JAXA will also contribute data from the Global Change Observation Mission-Water (GCOM-W) satellite. Additional partnerships are under development to include microwave radiometers on the French-Indian Megha-Tropiques satellite and U.S. Defense Meteorological Satellite Program (DMSP) satellites, as well as cross-track scanning humidity sounders on operational satellites such as the NPP, POES, JPSS, and MetOp satellites, which are used to improve the precipitation sampling over land. Brazil has in its national space plan for a GPM low-inclination radiometer, and data from Chinese and Russian microwave radiometers could potentially become available through international collaboration under the auspices of the Committee on Earth Observation Satellites (CEOS) and Group on Earth Observations (GEO). The current generation of global rainfall products combines observations from a network of uncoordinated satellite missions using a variety of merging techniques. GPM will provide "next-generation" precipitation data products characterized by: (1) more accurate instantaneous precipitation measurement (especially for light rain and cold-season solid precipitation), (2) more frequent sampling by an expanded constellation of microwave radiometers including operational humidity sounders over land, (3) intercalibrated microwave brightness temperatures from constellation radiometers within a unified framework, and (4) physical-based precipitation retrievals from constellation radiometers using a common a priori cloud/hydrometeor database constructed from GPM Core sensor measurements. As a science mission with integrated application goals, GPM will (1) provide new measurement standards for precipitation estimation from space, (2) improve understanding of precipitation physics, the global water cycle variability, and freshwater availability, and (3) advance weather/climate/hydrological prediction capabilities to directly benefit the society. An overview of the GPM mission concept, NASA program status, science activities in the United States, as well as a wide range of international scientific collaborations in radiometer inter-calibration, retrieval algorithm development, and ground validation will be presented.

Hou, Arthur Y.↗

NASA NTRSDate not supplied

Updates in Developing a Prototype Science Pipeline and Full-Volume, Global Hyperspectral Synthetic Data Sets for NASA’s Earth System Observatory’s Upcoming Surface, Biology and Geology Mission

The Surface Biology and Geology (SBG) mission recently passed mission confirmation review and has entered phase A – design and development. SBG will acquire high resolution solar-reflected spectroscopy and thermal infrared observations at a data rate of ~2.5 TB/day and generate products at ~40 TB/day. Given that the per-day volume is greater than NASA’s total extant airborne hyperspectral data collection, collecting, processing, disseminating, and exploiting the SBG data present new challenges. To meet these challenges, we have developed a prototype science pipeline and a full-volume global hyperspectral synthetic data set to help prepare for SBG’s flight (see poster GC42D-0730). Our science pipeline is based on the science processing technology developed for NASA’s Kepler and TESS planet-hunting missions. The pipeline infrastructure, Ziggy, provides a scalable architecture for robust, repeatable, and replicable science and application products that can be run on a range of systems from a laptop to the cloud or a supercomputer. Ziggy is compliant with NASA Procedural Requirement (NPR) 7150.2C, is at a technical readiness level (TRL) of 7 and has been released to github.com/nasa/ziggy. We integrated Ziggy with EO-1/Hyperion workflows to build a prototype pipeline and ingested the 17-year mission archive that provides globally sampled visible through shortwave infrared spectra that are representative of SBG data types and volumes. We fully implemented the first stage and processed the entire 55 TB Hyperion data set from the raw data (Level 0) to top-of-the-atmosphere radiance (Level 1R). We are currently evaluating the ISOFIT atmospheric correction module to convert the L1R data to surface reflectance (Level 2) before reprocessing the full data set to L2. Crosschecks are being performed with RadCalNet as well as with coincident observations by AVIRIS. We are also investigating modern methods for georectifying the Hyperion scenes. Finally, we describe an analysis of the cost to conduct forward processing and reprocessing campaigns for SBG on HECC with dedicated compute and storage resources using the resurrected Hyperion pipeline as a proxy for full-volume SBG data. The analysis demonstrates that SBG L0 data can be processed to L2 on HECC with full reprocessing campaigns every two years for ~$2.6M over a 7-year lifespan. Moreover, 69% of the system capacity would be available for other activities, possibly enabling future open-source science activities, including algorithm development, L3+ processing, .etc.

ESD↗

NASA NTRS1979

Singular perturbation techniques for on-line optimal flight path control

This paper presents a partial evaluation on the use of singular perturbation methods for developing computer algorithms for on-line optimal control of aircraft. The evaluation is based on a study of the minimum time intercept problem using F-4 aerodynamic and propulsion data as a base line. The extensions over previous work on this subject are that aircraft turning dynamics (in addition to position and energy dynamics) are included in the analysis, the algorithm is developed for a moving end point and is adaptive to unpredictable target maneuvers, and short range maneuvers that do not have a cruise leg are included. Particular attention is given to identifying those quantities that can be precomputed and stored (as a function of aircraft total energy), thus greatly reducing the onboard computational load. Numerical results are given that illustrate the nature of the optimal intercept flight paths, and an estimate is given for the execution time and storage requirements of the control algorithm.

Calise, A. J.↗

NASA NTRS2014

Fine Particulate Matter Predictions Using High Resolution Aerosol Optical Depth (AOD) Retrievals

To date, spatial-temporal patterns of particulate matter (PM) within urban areas have primarily been examined using models. On the other hand, satellites extend spatial coverage but their spatial resolution is too coarse. In order to address this issue, here we report on spatial variability in PM levels derived from high 1 km resolution AOD product of Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm developed for MODIS satellite. We apply day-specific calibrations of AOD data to predict PM(sub 2.5) concentrations within the New England area of the United States. To improve the accuracy of our model, land use and meteorological variables were incorporated. We used inverse probability weighting (IPW) to account for nonrandom missingness of AOD and nested regions within days to capture spatial variation. With this approach we can control for the inherent day-to-day variability in the AOD-PM(sub 2.5) relationship, which depends on time-varying parameters such as particle optical properties, vertical and diurnal concentration profiles and ground surface reflectance among others. Out-of-sample "ten-fold" cross-validation was used to quantify the accuracy of model predictions. Our results show that the model-predicted PM(sub 2.5) mass concentrations are highly correlated with the actual observations, with out-of- sample R(sub 2) of 0.89. Furthermore, our study shows that the model captures the pollution levels along highways and many urban locations thereby extending our ability to investigate the spatial patterns of urban air quality, such as examining exposures in areas with high traffic. Our results also show high accuracy within the cities of Boston and New Haven thereby indicating that MAIAC data can be used to examine intra-urban exposure contrasts in PM(sub 2.5) levels.

aerosol optical depth↗

DOE OSTI2025

Real-time tracking and analysis of gas bubble dynamics in laser powder bed fusion using in-situ X-ray characterization and machine learning

Porosity defects remain a significant challenge in the laser powder bed fusion (LPBF) process, adversely affecting the mechanical properties and reliability of additively manufactured components. Here, this study investigates the real-time formation and trajectory of gas bubbles during LPBF of Al6061 alloy using advanced in-situ X-ray characterization and machine learning. The unsupervised Gaussian mixture model and particle tracking algorithm developed are able to precisely track and quantify the properties of gas bubbles and keyhole pores. Our analysis identified five distinct types of gas bubble formation and movement patterns, emphasizing the diverse origins and behaviors of these defects. It enables precise quantification of trajectories, velocities, and morphological changes of gas bubbles, offering a granular view of the subsurface dynamics within the melt pool. Additionally, we explored keyhole-induced pore dynamics, revealing the critical role of keyhole oscillation and collapse for the formation of both large and small gas pores. It defines four different regions of gas bubble movement within the melt pool, providing a clearer understanding of how local fluid dynamics affect pore behavior. The results underscore the importance of integrating in-situ experimental observation and automated machine learning to develop a more robust predictive model for defect formation in LPBF.

In-situ X-ray imaging↗

DOE OSTI2026

Preliminary proof-of-concept of real-time divertor heat flux control from infrared cameras with nitrogen injection in the DIII-D tokamak

In future tokamak reactors like ITER and the Fusion Pilot Plant (FPP), real-time feedback control of heat flux to the plasma-facing components (PFC) will be critical for steady-state operation. This work presents the first experimental demonstration of real-time divertor heat flux estimation with infrared thermography and feedback control with impurity seeding on the DIII-D tokamak. The flexible infrastructure of the Plasma Control System (PCS) on DIII-D makes this new capability possible. The PCS software runs on a gateway computer system, and five real-time compute nodes. An array of low latency streaming digitizers from D-TACQ Solutions connects to these real-time computers to collect and process data, and send commands to actuators during plasma discharges. This system handles the signal IO from the tokamak and allows the PCS to utilize the diagnostic data necessary to perform control in real-time. Feedback control on heat flux was accomplished by feeding infrared camera data from the “Infrared TV” (IRTV) camera to a custom-developed User Datagram Protocol (UDP) server. This server transmits infrared data to a newly developed PCS algorithm that estimates the heat flux to PFC. Here, a proportional integral derivative (PID) controller minimizes the error between a heat flux reference and the real-time estimate by injecting nitrogen gas into the divertor.

Algorithm development↗

DOE OSTI2025

Performance evaluation of automated data-driven feature extraction and selection methods for practical and scalable building energy consumption prediction models

Here, this study quantifies the impact of automated feature engineering methods (feature extraction and selection) on the quality and accuracy of machine learning models that predict building energy consumption. The case study compares model performance for three main scenarios: baseline (no feature extraction and selection), feature extraction only, and feature extraction combined with feature selection (filter and/or wrapper methods) for fully trained machine learning models for 200 metered/sub-metered energy measurements across 118 real buildings. For consistency, the same machine learning model architecture (a black box deep learning neural network with probabilistic forecast output) was used for all scenarios. Based on results, all feature engineering methods provided noticeable prediction accuracy improvements (e.g., 29%-68% median prediction improvement) compared to baseline scenarios. However, in this application, feature selection methods provide little practical value due to their limited performance gains and high computational cost. Smarter algorithm development supported by better computational environments will be needed before feature selection methods can reliably and efficiently improve predictive model performance.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Debunking common myths in coastal circulation modeling

Despite tremendous progress in algorithm development, computational efficiency and transition into operations over the past two decades, coastal modeling still lacks scientific rigor due to proliferation of many ‘gray’ areas related to various modeling choices made by modelers. Here, in this paper, we propose some guiding principles for the modeling community to improve performance, and we also debunk commonly held myths that make the coastal modeling lack rigor. Using our own experience in developing seamless cross-scale unstructured-grid based models for the past two decades, we describe in unprecedented detail the end-to-end modeling process (i.e., from digital elevation models (DEMs) to mesh generation to post analysis), and demonstrate that defensible modeling is within reach for any end user by following three guiding principles: (1) Bathymetry is a first order forcing in coastal domains and thus should be respected in all aspects of modeling; (2) Oceanographic processes are driven across multiple spatial scales and so models should enable appropriate resolution as needed; and (3) Model assessment should focus on physical processes. Through qualitative and quantitative model assessments, we demonstrate the fundamental role played by bathymetry/topography as embedded in DEMs in making the results defensible, which is unfortunately glossed over in many modeling studies. Focusing on process-based assessment simplifies the calibration process. A major conclusion of this work is that model developers and operators should maximize the scientific rigor for in silico oceanography by avoiding some common pitfalls that rely on error compensation at the expense of representation of physical system processes. We present some best practice procedures for defensive and trustworthy numerical modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Indicators of carbon alteration (ICAs) suggest patterns in reservoir methane emissions

Reservoir operations influence emissions via multiple causal pathways. In this paper, we quantify indicators of carbon alteration (ICAs) focused on methane. ICAs were chosen to reflect the potential for methane emission along four causal pathways: 1) water column mixing, 2) wet-dry cycles in sediment, 3) sediment redistribution, and 4) vegetation. We developed algorithms to calculate ICAs for three reservoirs along a longitudinal gradient in the Tennessee River basin of the southeast US. The ICAs revealed interesting longitudinal patterns. Indicators of both methane production and destruction increased downstream. The potential for ebullitive methane emissions driven by sub-daily water level fluctuations and emissions mediated by vegetation were higher in downstream mainstem reservoirs than in the upstream tributary reservoir. Along the remaining two pathways, longitudinal patterns were equivocal (sediment pathway) or suggested decreased emissions downstream (water-column mixing). We also observed seasonal patterns and, by combining ICAs, inferred times when ramping could be achieved with lower risk of emissions. The ICAs demonstrated here are the first step in quantifying mechanistic relationships between reservoir operation and methane emissions. In future, they may lead to improved operations in reservoir cascades and regional-scale estimates of emissions that account for differences among reservoirs.

Greenhouse gases↗

DOE OSTI2023

AutoSourceID-Classifier: Star-galaxy classification using a convolutional neural network with spatial information

Aims.Traditional star-galaxy classification techniques often rely on feature estimation from catalogs, a process susceptible to introducing inaccuracies, thereby potentially jeopardizing the classification’s reliability. Certain galaxies, especially those not manifesting as extended sources, can be misclassified when their shape parameters and flux solely drive the inference. We aim to create a robust and accurate classification network for identifying stars and galaxies directly from astronomical images. Methods.The AutoSourceID-Classifier (ASID-C) algorithm developed for this work uses 32x32 pixel single filter band source cutouts generated by the previously developed AutoSourceID-Light (ASID-L) code. By leveraging convolutional neural networks (CNN) and additional information about the source position within the full-field image, ASID-C aims to accurately classify all stars and galaxies within a survey. Subsequently, we employed a modified Platt scaling calibration for the output of the CNN, ensuring that the derived probabilities were effectively calibrated, delivering precise and reliable results. Results.We show that ASID-C, trained on MeerLICHT telescope images and using the Dark Energy Camera Legacy Survey (DECaLS) morphological classification, is a robust classifier and outperforms similar codes such as SourceExtractor. To facilitate a rigorous comparison, we also trained an eXtreme Gradient Boosting (XGBoost) model on tabular features extracted by SourceExtractor. While this XGBoost model approaches ASID-C in performance metrics, it does not offer the computational efficiency and reduced error propagation inherent in ASID-C’s direct image-based classification approach. ASID-C excels in low signal-to-noise ratio and crowded scenarios, potentially aiding in transient host identification and advancing deep-sky astronomy.

Astronomy & Astrophysics↗

DOE OSTI2024

Recovered supernova Ia rate from simulated LSST images

Aims.TheVera C. RubinObservatory’s Legacy Survey of Space and Time (LSST) will revolutionize time-domain astronomy by detecting millions of different transients. In particular, it is expected to increase the number of known type Ia supernovae (SN Ia) by a factor of 100 compared to existing samples up to redshift ∼1.2. Such a high number of events will dramatically reduce statistical uncertainties in the analysis of the properties and rates of these objects. However, the impact of all other sources of uncertainty on the measurement of the SN Ia rate must still be evaluated. The comprehension and reduction of such uncertainties will be fundamental both for cosmology and stellar evolution studies, as measuring the SN Ia rate can put constraints on the evolutionary scenarios of different SN Ia progenitors. Methods.We used simulated data from the Dark Energy Science Collaboration (DESC) Data Challenge 2 (DC2) and LSST Data Preview 0 to measure the SN Ia rate on a 15 deg 2 region of the “wide-fast-deep” area. We selected a sample of SN candidates detected in difference images, associated them to the host galaxy with a specially developed algorithm, and retrieved their photometric redshifts. We then tested different light-curve classification methods, with and without redshift priors (albeit ignoring contamination from other transients, as DC2 contains only SN Ia). We discuss how the distribution in redshift measured for the SN candidates changes according to the selected host galaxy and redshift estimate. Results.We measured the SN Ia rate, analyzing the impact of uncertainties due to photometric redshift, host-galaxy association and classification on the distribution in redshift of the starting sample. We find that we are missing 17% of the SN Ia, on average, with respect to the simulated sample. As 10% of the mismatch is due to the uncertainty on the photometric redshift alone (which also affects classification when used as a prior), we conclude that this parameter is the major source of uncertainty. We discuss possible reduction of the errors in the measurement of the SN Ia rate, including synergies with other surveys, which may help us to use the rate to discriminate different progenitor models.

Astronomy & Astrophysics↗

DOE OSTI2024

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those approximations. This is perhaps best exemplified by the “gold standard” CCSD(T) method, which bolsters the baseline CCSD with the effects of triple excitations using considerations from many-body perturbation theory (MBPT). Despite this established success, such a synergy between MBPT and the unitary analog of CC theory (UCC) has not been explored. In this work, we propose a similar approach wherein converged UCCSD amplitudes are leveraged to evaluate energy corrections associated with triple excitations, leading to the UCCSD[T] method. In terms of quantum computing, this correction represents an entirely classical post-processing step that improves the energy estimate by accounting for triple excitation effects without necessitating new quantum algorithm developments or increasing demand for quantum resources. The rationale behind this choice is shown to be rigorous by studying the properties of finite-order UCC energy functionals, and our efforts do not support the addition of the fifth-order contributions as in the (T) correction. We assess the performance of these approaches on a collection of small molecules and demonstrate the benefits of harnessing the inherent synergy between MBPT and UCC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Introduction, Investigation, and Experimental Validation of a Novel Passive Neutron Spectrometer

Unfolding neutron energy spectra are instrumental for determining personal health effects and calculating dose received. This area of study is heavily researched, and Lawrence Livermore National Laboratory (LLNL) is investigating a passive neutron spectrometer for the purpose of acquiring the information needed to determine personnel dose in the event of a criticality accident. A part of this investigation is presented in this article through the examination of four experimental detector responses (DRs). These four DRs were acquired in the presence of 252 Cf, AmBe, GODIVA, and National Ignition Facility (NIF) neutron sources. An algorithm developed at LLNL was used to unfold the neutron fluence from each of the four DRs, and subsequently, fluence-to-dose conversion factors provided by the American National Standards Institute were used to calculate dose. Additionally, a multistep unfolding process was developed and employed to calculate the effects of both direct (from the source) and indirect (from room return) neutrons. The average error when unfolding the direct DR was less than 8%. The dose from 252 Cf was predicted with only 8% error. The multistep approach allowed for the identification of the low-energy neutrons in the 252 Cf, AmBe, and NIF DRs.

Nuclear Criticality Safety Program (NCSP)↗