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DOE OSTI2017

Generalized teleparallel cosmology and initial singularity crossing

We present a class of cosmological solutions for a generalized teleparallel gravity with f ( T )= T +α̃ (− T ) {sup n} , where α̃ is some parameter and n is an integer or half-integer. Choosing α̃ ∼ G {sup n} {sup −1}, where G is the gravitational constant, and working with an equation of state p = w ρ, one obtains a cosmological solution with multiple branches. The dynamics of the solution describes standard cosmology at late times, but the higher-torsion correction changes the nature of the initial singularity from big bang to a sudden singularity. The milder behavior of the sudden singularity enables us to extend timelike or lightlike curves, through joining two disconnected branches of solution at the singularity, leaving the singularity traversable. We show that this extension is consistent with the field equations through checking the known junction conditions for generalized teleparallel gravity. This suggests that these solutions describe a contracting phase a prior to the expanding phase of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Window convolution of the galaxy clustering bispectrum

In galaxy survey analysis, the observed clustering statistics do not directly match theoretical predictions but rather have been processed by a window function that arises from the survey geometry including the sky footprint, redshift-dependent background number density and systematic weights. While window convolution of the power spectrum is well studied, for the bispectrum with a larger number of degrees of freedom, it poses a significant numerical and computational challenge. In this work, we consider the effect of the survey window in the tripolar spherical harmonic decomposition of the bispectrum and lay down a formal procedure for their convolution via a series expansion of configuration-space three-point correlation functions, which was first proposed by Sugiyama et al. (2019). We then provide a linear algebra formulation of the full window convolution, where an unwindowed bispectrum model vector can be directly premultiplied by a window matrix specific to each survey geometry. To validate the pipeline, we focus on the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) luminous red galaxy (LRG) sample in the South Galactic Cap (SGC) in the redshift bin 0.4 ≤ z ≤ 0.6. We first perform convergence checks on the measurement of the window function from discrete random catalogues, and then investigate the convergence of the window convolution series expansion truncated at a finite of number of terms as well as the performance of the window matrix. This work highlights the differences in window convolution between the power spectrum and bispectrum, and provides a streamlined pipeline for the latter for current surveys such as DESI and the Euclid mission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Extracting the Quantum Hall Conductance from a Single Bulk Wave Function

In this work, we propose a new formula that extracts the quantum Hall conductance from a single (2+1)⁢ D gapped wave function. The formula applies to general many-body systems that conserve particle number, and is based on the concept of modular flow, i.e., unitary dynamics generated from the entanglement structure of the wave function. The formula is shown to satisfy all formal properties of the Hall conductance: it is odd under time reversal and reflection, even under charge conjugation, universal and topologically rigid in the thermodynamic limit. Further evidence for relating the formula to the Hall conductance is obtained from conformal field theory arguments. Finally, we numerically check the formula by applying it to a noninteracting Chern band where excellent agreement is obtained.

2-dimensional systems↗

DOE OSTI2016

WE-AB-207B-07: Dose Cloud: Generating “Big Data” for Radiation Therapy Treatment Plan Optimization Research

Purpose: To provide a tool to generate large sets of realistic virtual patient geometries and beamlet doses for treatment optimization research. This tool enables countless studies exploring the fundamental interplay between patient geometry, objective functions, weight selections, and achievable dose distributions for various algorithms and modalities. Methods: Generating realistic virtual patient geometries requires a small set of real patient data. We developed a normalized patient shape model (PSM) which captures organ and target contours in a correspondence-preserving manner. Using PSM-processed data, we perform principal component analysis (PCA) to extract major modes of variation from the population. These PCA modes can be shared without exposing patient information. The modes are re-combined with different weights to produce sets of realistic virtual patient contours. Because virtual patients lack imaging information, we developed a shape-based dose calculation (SBD) relying on the assumption that the region inside the body contour is water. SBD utilizes a 2D fluence-convolved scatter kernel, derived from Monte Carlo simulations, and can compute both full dose for a given set of fluence maps, or produce a dose matrix (dose per fluence pixel) for many modalities. Combining the shape model with SBD provides the data needed for treatment plan optimization research. Results: We used PSM to capture organ and target contours for 96 prostate cases, extracted the first 20 PCA modes, and generated 2048 virtual patient shapes by randomly sampling mode scores. Nearly half of the shapes were thrown out for failing anatomical checks, the remaining 1124 were used in computing dose matrices via SBD and a standard 7-beam protocol. As a proof of concept, and to generate data for later study, we performed fluence map optimization emphasizing PTV coverage. Conclusions: We successfully developed and tested a tool for creating customizable sets of virtual patients suitable for large-scale radiation therapy optimization research.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

NEOSURVEY 1: INITIAL RESULTS FROM THE WARM SPITZER EXPLORATION SCIENCE SURVEY OF NEAR-EARTH OBJECT PROPERTIES

Near-Earth objects (NEOs) are small solar system bodies whose orbits bring them close to the Earth’s orbit. We are carrying out a Warm Spitzer Cycle 11 Exploration Science program entitled NEOSurvey—a fast and efficient flux-limited survey of 597 known NEOs in which we derive a diameter and albedo for each target. The vast majority of our targets are too faint to be observed by NEOWISE, though a small sample has been or will be observed by both observatories, which allows for a cross-check of our mutual results. Our primary goal is to create a large and uniform catalog of NEO properties. We present here the first results from this new program: fluxes and derived diameters and albedos for 80 NEOs, together with a description of the overall program and approach, including several updates to our thermal model. The largest source of error in our diameter and albedo solutions, which derive from our single-band thermal emission measurements, is uncertainty in η , the beaming parameter used in our thermal modeling; for albedos, improvements in solar system absolute magnitudes would also help significantly. All data and derived diameters and albedos from this entire program are being posted on a publicly accessible Web page at nearearthobjects.nau.edu.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Outcomes of the full scale seal experiment: a seal industrial prototype for the Cigeo project - 15207

The Full Scale Seal (FSS) Experiment is one of various experiments implemented by Andra, within the frame of the French HLW and IL-LLW Deep Geological Repository Project (aka Cigeo) development, to demonstrate the technical feasibility and check the performance of the seals which will be constructed in the shafts, ramps, drifts and disposal vaults, at time of Cigeo underground facilities progressive closure. The FSS experimental objectives, principles and rationale were presented at WM'2013 (Paper 1306): FSS is a technological demonstrator built on surface, inside a concrete made horizontal drift model (also called the 'test box'). FSS is part of the European DOPAS (Demonstration of Plugs and Seals) [2] project, under the umbrella of the Implementing Geological Disposal - Technology Platform (IGD-TP) [3] project. FSS construction activities started in July 2012 and were completed in September 2014. The construction compliance assessment work activities are now ongoing (and will be continued until mid-2015). This paper presents the construction and monitoring story of the FSS components, starting with the construction of a first containment wall based on a low pH self-compacting concrete (SCC), followed by the swelling clay core backfilling sequence and finishing with the erection of a second containment wall based on a low pH shotcrete. The FSS experiment also enabled to qualify the commissioning methods applicable to an industrial sealing work at time of underground operations in the Repository. These commissioning methods are described and the results discussed. The equipment and methods used for the purpose of seal component construction and monitoring are presented. The physical characteristics obtained for each component of the seal are detailed and the compliance of measured values with the initial requirements is commented. The post-mortem work planned (e.g. coring and wire sawing of low pH concrete containment walls, use of penetrometer for the swelling clay core...) is also explained. FSS is a first of a kind experiment, by its size, by the technical choices made. The first technical outcomes were presented to the French Nuclear Authority and to its Technical Support Organization. The successful implementation of the work carried out in the FSS drift model was positively assessed by the evaluators and deemed representative of the real underground conditions (industrial feasibility is proven). This article concludes with a critical analysis of the methods and equipment used, of the results obtained and provides some perspectives of improvement for the construction of the first Cigeo industrial prototype seals scheduled around 2030 in ramps and horizontal drifts (provided the Cigeo construction is authorized in late 2020, and following the licensing request filing scheduled in late 2017). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

Systematic non-LTE study of the −2.6 ≤ [Fe/H] ≤ 0.2 F and G dwarfs in the solar neighborhood. I. Stellar atmosphere parameters

We present atmospheric parameters for 51 nearby F and G dwarf and subgiant stars uniformly distributed over the −2.60<[Fe/H]<+0.20 metallicity range that is suitable for the Galactic chemical evolution research. Lines of iron in the two ionization stages, Fe i and Fe ii, were used to derive a homogeneous set of effective temperatures, surface gravities, iron abundances, and microturbulence velocities. Our spectroscopic analyses took advantage of employing high-resolution (R ≥ 60,000) Shane/Hamilton and Canada–France–Hawaii Telescope/ESPaDOnS observed spectra and non-LTE (NLTE) line formation for Fe i and Fe ii in the classical one-dimensional model atmospheres. The spectroscopic method was tested in advance with the 20 benchmark stars, for which there are multiple measurements of the infrared flux method effective temperature and their Hipparcos parallax error is less than 10%. We found NLTE abundances from lines of Fe i and Fe ii to be consistent within 0.06 dex for every benchmark star, when applying a scaling factor of S{sub H} = 0.5 to the Drawinian rates of inelastic Fe+H collisions. The obtained atmospheric parameters were checked for each program star by comparing its position in the log g–T{sub eff} plane with the theoretical evolutionary track of given metallicity and α-enhancement in the Yi et al. grid. Our final effective temperatures lie exactly in between the T{sub IRFM} scales of Alonso et al. and Casagrande et al., with a mean difference of +46 and −51 K, respectively. NLTE leads to higher surface gravity compared with that for LTE. The shift in log g is smaller than 0.1 dex for stars with [Fe/H] ⩾−0.75, T{sub eff} ≤ 5750 K, or log g ≥ 4.20. NLTE analysis is crucial for the very metal-poor turnoff and subgiant stars, for which the shift in log g between NLTE and LTE can be up to 0.5 dex. The obtained accurate atmospheric parameters will be used in the forthcoming papers to determine NLTE abundances of important astrophysical elements from lithium to europium and to improve observational constraints on the chemodynamical models of the Galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

{sup 32}P Brachytherapy Conformal Source Model RIC-100 for High-Dose-Rate Treatment of Superficial Disease: Monte Carlo Calculations, Diode Measurements, and Clinical Implementation

Purpose: A novel {sup 32}P brachytherapy source has been in use at our institution intraoperatively for temporary radiation therapy of the spinal dura and other localized tumors. We describe the dosimetry and clinical implementation of the source. Methods and Materials: Dosimetric evaluation for the source was done with a complete set of MCNP5 Monte Carlo calculations preceding clinical implementation. In addition, the depth dose curve and dose rate were measured by use of an electron field diode to verify the Monte Carlo calculations. Calibration procedures using the diode in a custom-designed phantom to provide an absolute dose calibration and to check dose uniformity across the source area for each source before treatment were established. Results: Good agreement was established between the Monte Carlo calculations and diode measurements. Quality assurance measurements results are provided for about 100 sources used to date. Clinical source calibrations were usually within 10% of manufacturer specifications. Procedures for safe handling of the source are described. Discussion: Clinical considerations for using the source are discussed.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2018

Application of Geant4 Monte Carlo simulation in dose calculations for small radiosurgical fields

The Geant4 toolkit was used to develop a Monte Carlo (MC)-based engine for accurate dose calculations in small radiation field sizes. The Geant4 toolkit (version 10.1.p02) was used to simulate 6-MV photon beam of a Varian2100C linear accelerator that is being used for stereotactic radiosurgery (SRS) treatment with small radiation fields. Geometric models of 3 in-house designed radiosurgical divergent cones, with the diameters of their projections at the isocenter being 10, 20, and 30 mm, were simulated. The accuracy of the MC simulation technique was examined by reproducing several different simulated dosimetric parameters of the primary beams with the experimental data. The dose distributions are first checked for single beams for each cone, then standard multiple field (SMF) techniques are applied. A sample set of DICOM files from computed tomography (CT) scan imaging of a patient's head was converted to the Geant4 geometry format to implement MC-based engine for a clinical test. To validate the accuracy of the MC-based calculations for SMF arrangements, the isodose lines from MC simulation in water phantom were compared with the measured isodose lines using EBT3 Gafchromic film in Solid Water phantoms. Agreements between measured and simulated depth dose values and beam profiles for SRS cones were generally within 2%/2 mm. For output factors, the largest discrepancy was observed for 10 mm SRS cone, which was 1.7%. For SMF techniques, in SRS cones, the MC simulation and EBT3 Gafchromic film dosimetry were in acceptable agreement (5%/5 mm). Excellent agreement between the results of the MC-based and measured dose values for both single and SMF techniques in SRS cones indicates the ability of the Geant4 toolkit to be applied as the platform for treatment planning of advanced radiotherapy techniques.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Pressio

Reduced-order Models (ROMs). ROMs are "compressed" approximations of high-fidelity computational models. Implementing ROM methods in production codes is typically intrusive, i.e. the native codes must be adapted and modified, with individual ROM methods reimplemented in every application code. This clearly constitutes an obstacle to users who want to use ROMs. To address this, we have developed Pressio, which is a C++ header-only ROM library that can be used by an application code in a non-intrusive fashion. The main objectives behind the design of Pressio are: (a) support for general computational models (data structures, PDE types); (b) heterogeneous hardware (CPU, GPU); (c) performance; and (d) extensibility. Using metaprogramming techniques, Pressio detects and leverages the application?s native linear algebra data structures (e.g. vector and matrix) to run the ROM methods. The application only needs to expose the velocity vector and Jacobian matrix via an adapter class. Pressio checks at compile time that the target application meets the correct API. The library is structured in several modular packages including (a) non-linear least-square solvers (e.g. Gauss-Newton with and without line-search); (b) singular value decomposition (for the computation of the ROM generalized coordinates) and (c) algebraic hyper-reduction.SAND2019-5878 M

Blonigan, Patrick↗

DOE OSTI2019

Pressio v.1.0

Blonigan, Patrick↗

DOE OSTI2017

Subsurface Temperature, Moisture, Thermal Conductivity and Heat Flux, Area A, B, C, and D, Utqiagvik (Barrow), Alaska, Ongoing from 2012

Subsurface soil monitoring stations are located across each of the four NGEE Arctic, Utqiagvik (Barrow), Alaska, intensive study Areas: (A) low-centered polygons with well-defined troughs, (B) high-centered polygons, (C) flat-centered or transitional polygons, and (D) inundated low-centered polygons with no troughs. Two data products are being generated - both with high temporal (hourly) and spatial resolution (within polygon and with depth): (1) soil profile temperature measurements and (2) active layer and permafrost temperature and moisture measurements from instrumented soil pits. This data package currently contains seventy-nine .csv files, one .xlsx (with complimentary .csv file), and one .pdf. Data from September 2012 through August 2022 are available as annual files. Additional data will be added annually after quality checks have been completed. These data are being collected to better understand the thermal dynamics of the active layer and permafrost. Together this information serves as calibration and evaluation data for fine-scale simulations of polygons. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Factorized class $\mathrm{S}$ theories and surface defects

It is known that some theories of class S are actually factorized into multiple decoupled nontrivial four-dimensional $\mathcal{N}$ = 2 It is known that some theories of class S are actually factorized into multiple decoupled nontrivial four-dimensional $\mathcal{N}$ = 2 superconformal SU(2) QCD, describing this factorized theory as a class S theory of type A 3 on a five-punctured sphere with a twist line. Separately, we also present explicit checks that the Coulomb branch of a putative factorized class S theory has the expected product structure, in two examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Elucidating the Dynamics of Electroweak Symmetry Breaking through Study of High-Multiplicity Boson Final States at the LHC

To understand the full story of the electroweak symmetry breaking (EWSB) and how the universe arrived at today’s universe, the structure of the Higgs potential needs to be probed. We must carefully select and study processes at the LHC that are sensitive to the Higgs potential. In this context, longitudinal vector boson scattering (VBS) processes, V L V L →V L V L , and di-Higgs production, including V L V L →HH at the LHC have been studied for any potential deviation from SM prediction. However, many classes of models beyond the Standard Model (BSM) may result in the 2→2 process being perfectly well-behaved and SM-like but show interesting deviations in 2→3, 2→4, or 2→n(3) processes. If we are to complete the mission objectives the P5 laid out, then a large swath of 2→n(3) must be thoroughly searched and checked. The research supported by this award used data collected at the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC) to explore VBS produced VVH process in the semi-merged channel. In addition, in the electroweak sector, there are open questions in the multi-gauge boson couplings and the Higgs couplings to the gauge bosons. The research supported by the award also studied the triboson production WWZ process at the LHC, which is a crossed diagram of a VBS process. During the funded period of 9 months, the analysis designs have been finalized.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Pressure Distortion of the H{sub 2}–He Collision-induced Absorption at the Photosphere of Cool White Dwarf Stars

Collision-induced absorption (CIA) from molecular hydrogen is a dominant opacity source in the atmosphere of cool white dwarfs. It results in a significant flux depletion in the near-IR and IR parts of their spectra. Because of the extreme conditions of helium-rich atmospheres (where the density can be as high as a few g cm{sup −3}), this opacity source is expected to undergo strong pressure distortion and the currently used opacities have not been validated at such extreme conditions. To check the distortion of the CIA opacity, we applied state-of-the-art ab initio methods of computational quantum chemistry to simulate the CIA opacity at high densities. The results show that the CIA profiles are significantly distorted above densities of 0.1 g cm{sup −3} in a way that is not captured by the existing models. The roto-translational band is enhanced and shifted to higher frequencies as an effect of the decrease of the interatomic separation of the H{sub 2} molecule. The vibrational band is blueward shifted and split into Q {sub R} and Q {sub P} branches, separated by a pronounced interference dip. Its intensity is also substantially reduced. The distortions result in a shift of the maximum of the absorption from 2.3 μm to 3–7 μm, which could potentially explain the spectra of some very cool, helium-rich white dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Direct reconstruction of isolated XUV or soft x-ray attosecond pulses from high-harmonic generation streaking spectra

Characterization of an isolated attosecond pulse (IAP) in the extreme ultraviolet (XUV) or soft x-ray (SXR) region is essential for its applications. Here we propose to retrieve an IAP in the time domain directly through the modulation of high-harmonic generation (HHG) spectra in the presence of a time-delayed intense few-cycle infrared or mid-infrared laser. The retrieval algorithm is derived based on the strong-field approximation and an extended quantitative rescattering model. We show that both isolated XUV pulses with a narrow spectral bandwidth and isolated SXR pulses with a broad bandwidth can be well characterized through the HHG streaking spectra. Such an all-optical method for characterizing the IAP differs from the commonly used approach based on the streaked photoelectron spectra that would require electron spectrometers. We check the robustness of the retrieval method by changing the dressing laser or by adjusting the steps of time delay. We also show that the XUV pulse can be accurately retrieved by treating the HHG streaking spectra calculated from solving the time-dependent Schrödinger equation for single atoms as the ‘experimental’ data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Dark sink enhances the direct detection of freeze-in dark matter

We describe a simple dark sector structure which, if present, has implications for the direct detection of dark matter (DM); the dark sink. A dark sink transports energy density from the DM into light dark-sector states that do not appreciably contribute to the DM density. As an example, we consider a light, neutral fermion ψ which interacts solely with DM Χ via the exchange of a heavy scalar Φ. We illustrate the impact of a dark sink by adding one to a DM freeze-in model in which Χ couples to a light dark photon γ' which kinetically mixes with the Standard Model (SM) photon. This freeze-in model (absent the sink) is itself a benchmark for ongoing experiments. In some cases, the literature for this benchmark has contained errors; we correct the predictions and provide them as a public code. We then analyze how the dark sink modifies this benchmark, solving coupled Boltzmann equations for the dark-sector energy density and DM yield. We check the contribution of the dark sink ψ’s to dark radiation; consistency with existing data limits the maximum attainable cross section. For DM with a mass between MeV –Ο⁡(10 GeV), adding the dark sink can increase predictions for the direct detection cross section all the way up to the current limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Datum: A Scientific Metadata Catalog

The data catalog market is currently flooded with a myriad of different products, but none serve the scientific community well. There are cloud-native tools like Databricks, Snowflake,to on-premise solutions like Collibra and Datahub. The common failing of all these tools however, is their inability to serve the scientific data community directly. Most catalogs are targeted towards financial, health, or user data - not sensor or scientific domain data. They also prioritize integrations that often don’t exist or are just starting to be used in the scientific realm - all while ignoring common scientific tools and file types. Datum is a catalog which targets the scientific data directly, including the tools and networks in which those tools are used. We work with the producers and consumers of the data where they are, targeting cloud and on-premise with a focus on classified networks. Datum is an Erlang/Elixir application. Technical Features Note: The features listed below are still under development and may change, slightly, upon final delivery of the product. File Formats - Datum has the ability to read additional metadata and provides processing pipelines for the following file formats: Plain Text, PDF, LaTeX, HTML, Open Document Format (.odt), XML, CSV/TSV (and other standard delimiters), OpenDocument Database and Spreadsheets, Geo-Referenced TIFF, Common Data Format, HDF/HDF5, LabView TDMS, Excel, DeltaTables, Parquet, Apache Iceberg, Apache Hudi and many others. Metadata Collection - Scanners for the local and networked file systems and cloud storage providers. Network integration with common databases such as MSSQL and MySQL. User Plugin System - Users are able to provide either file processing, metadata extraction, or sampling plugins in the programming language of their choice. Authentication/Authorization -: OIDC integration, SCIM provisioning and EntraID integration out of the box. Full user and group management system with a “least privilege” operating mode. Governance - Customizable data governance platform; dictate and enforce required metadata, enforce data embargos, and enforce user agreements and NDAs before data access. Ability to create health checks on data, rejecting abandoned or poorly curated data and automatically removing it from the search index. Ability for users to submit corrections. Search - Semantic search is a first class citizen. No licenses to expensive, external software required. Integrated use of vectors and vector-based search allows for AI agent integration at all levels of operation. Metadata Model - Display and control data’s lineage and connections to other data and data directories. Data is modeled after a filesystem - an organization instantly recognizable and navigable by most any user. CLI and SDK - Ships with a Command Line Interface (CLI) tool and with a fully-featured Python SDK. This allows for rapid and programmatic use of Datum by every level of user. Minimal Infrastructure - Datum ships as a single executable file and can be run on any operating system and most CPU architectures. Datum has no reliance on external databases, search indexing tools, or other outside services - and it runs equally well on edge computing devices, cloud services, or in a clustered HPC environment.

darrington, john↗