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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods

Here, we have used highly accurate quantum Monte Carlo methods to determine the chemical structure and electronic band gaps of monolayer GeSe. Two-dimensional (2D) monolayer GeSe has received a great deal of attention due to its unique thermoelectric, electronic, and optoelectronic properties with a wide range of potential applications. Density functional theory (DFT) methods have usually been applied to obtain optical and structural properties of bulk and 2D GeSe. For the monolayer, DFT typically yields a larger band-gap energy than for bulk GeSe but cannot conclusively determine if the monolayer has a direct or indirect gap. Moreover, the DFT-optimized lattice parameters and atomic coordinates for monolayer GeSe depend strongly on the choice of approximation for the exchange-correlation functional, which makes the ideal structure-and its electronic properties-unclear. In order to obtain accurate lattice parameters and atomic coordinates for the monolayer, we use a surrogate Hessian-based parallel line search within diffusion Monte Carlo to fully optimize the GeSe monolayer structure. The DMC-optimized structure is different from those obtained using DFT, as are calculated band gaps. The potential energy surface has a shallow minimum at the optimal structure. This, combined with the sensitivity of the electronic structure to strain, suggests that the optical properties of monolayer GeSe are highly tunable by strain.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A Sequential Quadratic Programming Algorithm for Nonsmooth Problems with Upper- \({\boldsymbol{\mathcal{C}^2}}\) Objective

An optimization algorithm for nonsmooth nonconvex constrained optimization problems with upper- \({\boldsymbol{\mathcal{C}^2}}\) objective functions is proposed and analyzed. Upper- \({\boldsymbol{\mathcal{C}^2}}\) is a weakly concave property that exists in difference of convex (DC) functions and arises naturally in many applications, particularly certain classes of solutions to parametric optimization problems e.g., recourse of stochastic programming and projection onto closed sets. The algorithm can be viewed as an extension of sequential quadratic programming (SQP) to nonsmooth problems with upper- \({\boldsymbol{\mathcal{C}^2}}\) objectives or a simplified bundle method. It is globally convergent with bounded algorithm parameters that are updated with a trust-region criterion. The algorithm handles general smooth constraints through linearization and uses a line search to ensure progress. The potential inconsistencies from the linearization of the constraints are addressed through a penalty method. In conclusion, the capabilities of the algorithm are demonstrated by solving both simple upper- \({\boldsymbol{\mathcal{C}^2}}\) problems and a real-world optimal power flow problem used in current power grid industry practices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Algebraic Multigrid with Filtering: An Efficient Preconditioner for Interior Point Methods in Large-Scale Contact Mechanics Optimization

Large-scale contact mechanics simulations are crucial in many engineering fields such as structural design and manufacturing. In the frictionless case, contact can be modeled by minimizing an energy functional; however, these problems are often nonlinear, nonconvex, and increasingly difficult to solve as mesh resolution increases. In this work, we employ a Newton-based interior-point (IP) filter line-search method, an effective approach for large-scale constrained optimization. While this method converges rapidly, each iteration requires solving a large saddle-point linear system that becomes ill-conditioned as the optimization process converges, largely due to IP treatment of the contact constraints. Such ill-conditioning can hinder solver scalability and increase iteration counts with mesh refinement. Here, to address this, we introduce a novel preconditioner, algebraic multigrid with filtering (AMGF), tailored to the Schur complement of the saddle-point system. Building on the classical AMG solver, commonly used for elasticity, we augment it with a specialized subspace correction that filters near null space components introduced by contact interface constraints. Through theoretical analysis and numerical experiments on a range of linear and nonlinear contact problems, we demonstrate that the proposed solver achieves mesh independent convergence and maintains robustness against the ill-conditioning that notoriously plagues IP methods. These results indicate that AMGF makes contact mechanics simulations more tractable and broadens the applicability of Newton-based IP methods in challenging engineering scenarios. More broadly, AMGF is well suited for problems, optimization or otherwise, where solver performance is limited by a low-dimensional subspace, such as those arising from localized constraints, interface conditions, or model heterogeneities. This makes the method widely applicable beyond contact mechanics and constrained optimization.

Mathematics and Computing↗
DOE OSTI2020

Parallel Time Integration for Constrained Optimization

The number of transistors in an average processor continues to increase, but individual clock speeds have plateaued. Those transistors are instead going into additional cores, increasing the number of different things that a processor can do at once and placing an emphasis on parallel computation. Many problems in scientific computing follow a time-evolution model, and it can be difficult to solve such problems in parallel across the temporal domain. The Multi-Grid Reduction In Time (MGRIT) algorithm, developed at Lawrence Livermore National Laboratory (LLNL), solves differential equations with a method designed specifically to take advantage of extreme numbers of processors by parallelizing across time. The Tri-diagonal MGRIT (TriMGRIT) algorithm, also developed at LLNL, is a generalization of MGRIT which enables parallel-in-time solving of a greater number of problems. Constrained optimization problems, in particular, may be solved in parallel using TriMGRIT. These consist of choosing a control function such that an objective functional is minimized, constrained by a differential-equation. We consider two such problems: applying torque to a pendulum to bring it to a gentle stop and moving a crowd of people from one distribution into another. We also perform some miscellaneous theoretical and practical research, including investigating the use of a line-search subroutine to refine intermediate TriMGRIT results and preliminary work on strategies for choosing operators for TriMGRIT to use.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Parameter identification for symmetrical Prandtl-Ishlinskii hysteresis model using Gauss-Newton method

The Prandtl-Ishlinskii (PI) hysteresis model has been used to describe nonlinear hysteretic behaviors. In this paper, the PI model is first simplified to accommodate the symmetrical behavior of ferromagnetic hysteresis. A parameter identification method is then developed to extract the parameters of the symmetrical PI model from experimental data. Based on the Gauss-Newton method, regularization technique, and line search method, the model parameters can be retrieved efficiently from the measured data. Numerical examples are presented to demonstrate the performance of the proposed method.

Yan, Su↗
DOE OSTI2024

Spectroscopic search for optical emission lines from dark matter decay

We search for narrow-line optical emission from dark matter decay by stacking dark-sky spectra from the Dark Energy Spectroscopic Instrument (DESI) at the redshift of nearby galaxies from DESI’s Bright Galaxy and Luminous Red Galaxy samples. Our search uses regions separated by 5 to 20 arcsec from the centers of the galaxies, corresponding to an impact parameter of approximately 50 kpc. No unidentified spectral line shows up in the search, and we place a line flux limit of 10 −19 ergs/s/cm 2 /arcsec 2 on emissions in the wavelength range of 2000–9000⁢ Å. This places the tightest constraints yet on the two-photon decay of dark matter in the mass range of 5 to 12 eV, with a particle lifetime exceeding 3 × 10 25 s. Furthermore, this detection limit also implies that the line surface brightness contributed from all dark matter along the line of sight is at least 2 orders of magnitude lower than the measured extragalactic background light (EBL), ruling out the possibility that narrow optical-line emission from dark matter decay is a major source of the EBL.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Search for neutrino lines from dark matter annihilation and decay with IceCube

Dark matter particles in the Galactic Center and halo can annihilate or decay into a pair of neutrinos producing a monochromatic flux of neutrinos. The spectral feature of this signal is unique and it is not expected from any astrophysical production mechanism. Its observation would constitute a dark matter smoking gun signal. Here we performed the first dedicated search with a neutrino telescope for such signal, by looking at both the angular and energy information of the neutrino events. To this end, a total of five years of IceCube’s DeepCore data has been used to test dark matter masses ranging from 10 GeV to 40 TeV. No significant neutrino excess was found and upper limits on the annihilation cross section, as well as lower limits on the dark matter lifetime, were set. The limits reached are of the order of 10 -24 cm 3 /s for an annihilation and up to 10 27 s for decaying dark matter. Using the same data sample we also derive limits for dark matter annihilation or decay into a pair of Standard Model charged particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Early results in the search for extreme coronal line emitters with the Dark Energy Spectroscopic Instrument

Here, we present the results of our search through the early data release (EDR) of the Dark Energy Spectroscopic Instrument (DESI) for extreme coronal line emitters (ECLEs) – a rare classification of galaxies displaying strong, high-ionization iron coronal emission lines within their spectra. With the requirement of a strong X-ray continuum to generate the coronal emission, ECLEs have been linked to both active galactic nuclei (AGNs) and tidal disruption events (TDEs). We focus our search on identifying TDE-linked ECLEs. We identify three such objects within the EDR sample, highlighting DESI’s effectiveness for discovering new nuclear transients, and determine a galaxy-normalized TDE-linked ECLE rate of RG=5 −3+5×10−6 galaxy−1 yr−1 at a median redshift of z=0.2 – broadly consistent with previous work. Additionally, we identify more than 200 AGNs displaying coronal emission lines, which serve as the primary astrophysical contaminants in searches for TDE-related events. We also include an outline of the custom python code developed for this search.

Clark, Peter [Southampton U.; Portsmouth U., ICG] ↗
DOE OSTI2023

HETDEX Public Source Catalog 1: 220 K Sources Including Over 50 K Ly$α$ Emitters from an Untargeted Wide-area Spectroscopic Survey*

We present the first publicly released catalog of sources obtained from the Hobby-Eberly Telescope Dark Energy Experiment (HETDEX). HETDEX is an integral field spectroscopic survey designed to measure the Hubble expansion parameter and angular diameter distance at 1.88 < z < 3.52 by using the spatial distribution of more than a million Lyα-emitting galaxies over a total target area of 540 deg 2 . The catalog comes from contiguous fiber spectra coverage of 25 deg 2 of sky from 2017 January through 2020 June, where object detection is performed through two complementary detection methods: one designed to search for line emission and the other a search for continuum emission. The HETDEX public release catalog is dominated by emission-line galaxies and includes 51,863 Ly$α$-emitting galaxy (LAE) identifications and 123,891 [O ii]-emitting galaxies at z < 0.5. Also included in the catalog are 37,916 stars, 5274 low-redshift (z < 0.5) galaxies without emission lines, and 4976 active galactic nuclei. The catalog provides sky coordinates, redshifts, line identifications, classification information, line fluxes, [O ii] and Ly$α$ line luminosities where applicable, and spectra for all identified sources processed by the HETDEX detection pipeline. Extensive testing demonstrates that HETDEX redshifts agree to within Δz < 0.02, 96.1% of the time to those in external spectroscopic catalogs. We measure the photometric counterpart fraction in deep ancillary Hyper Suprime-Cam imaging and find that only 55.5% of the LAE sample has an r-band continuum counterpart down to a limiting magnitude of r ~ 26.2 mag (AB) indicating that an LAE search of similar sensitivity to HETDEX with photometric preselection would miss nearly half of the HETDEX LAE catalog sample. Data access and details about the catalog can be found online at http://hetdex.org/. A copy of the catalogs presented in this work (Version 3.2) is available to download at Zenodo doi:10.5281/zenodo.7448504.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fixed lines in four fermion models in two dimensions

Motivated by conjectures about near-horizon dynamics in quantum gravity, we search for lines of perturbatively accessible fixed points emanating from models of N free fermions. Through two loops we find a new class of models, apart from the well-known Abelian Thirring models. Further study is needed to see whether these can lead to true conformal manifolds, or perhaps a new class of large- N fixed points. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2025

A simple introduction to the SiMPL method for density-based topology optimization

We introduce a novel method for solving density-based topology optimization problems: Sigmoidal Mirror descent with a Projected Latent variable (SiMPL). The SiMPL method (pronounced as “the simple method”) optimizes a design using only first-order derivative information of the objective function. The bound constraints on the density field are enforced with the help of the (negative) Fermi–Dirac entropy, which is also used to define a non-symmetric distance function called a Bregman divergence on the set of admissible designs. This Bregman divergence leads to a simple update rule that is further simplified with the help of a so-called latent variable. Because the SiMPL method involves discretizing the latent variable, it produces a sequence of pointwise-feasible iterates, even when high-order finite elements are used in the discretization. Numerical experiments demonstrate that the method outperforms other popular first-order optimization algorithms. In conclusion, to outline the general applicability of the technique, we include examples with (self-load) compliance minimization and compliant mechanism optimization problems.

Calculus of Variations and Optimization↗
DOE OSTI2022

The miniJPAS survey: A search for extreme emission-line galaxies

Context. Galaxies with extreme emission lines (EELGs) may play a key role in the evolution of the Universe, as well as in our understanding of the star formation process itself. For this reason an accurate determination of their spatial density and fundamental properties in different epochs of the Universe will constitute a unique perspective towards a comprehensive picture of the interplay between star formation and mass assembly in galaxies. In addition to this, EELGs are also interesting in order to explain the reionization of the Universe, since their interstellar medium (ISM) could be leaking ionizing photons, and thus they could be low z, analogous of extreme galaxies at high z . Aims. This paper presents a method to obtain a census of EELGs over a large area of the sky by detecting galaxies with rest-frame equivalent widths ≥300 Å in the emission lines [O II]λλ3727,3729Å, [O III]λ5007Å, and Hα. For this, we aim to use the J-PAS survey, which will image an area of ≈8000 deg 2 with 56 narrow band filters in the optical. As a pilot study, we present a methodology designed to select EELGs on the miniJPAS images, which use the same filter dataset as J-PAS, and thus will be exportable to this larger survey. Methods. We make use of the miniJPAS survey data, conceived as a proof of concept of J-PAS, and covering an area of ≈1 deg 2 . Objects were detected in the r SDSS images and selected by imposing a condition on the flux in a given narrow-band J-PAS filter with respect to the contiguous ones, which is analogous to requiring an observed equivalent width larger than 300 Å in a certain emission line within the filter bandwidth. The selected sources were then classified as galaxies or quasi-stellar objects (QSOs) after a comparison of their miniJPAS fluxes with those of a spectral database of objects known to present strong emission lines. This comparison also provided a redshift for each source, which turned out to be consistent with the spectroscopic redshifts when available (|Δz/(1 + z spec )| ≤ 0.01). Results. The selected candidates were found to show a compact appearance in the optical images, some of them even being classified as point-like sources according to their stellarity index. After discarding sources classified as QSOs, a total of 17 sources turned out to exhibit EW 0 ≥ 300 Å in at least one emission line, thus constituting our final list of EELGs. Our counts are fairly consistent with those of other samples of EELGs in the literature, although there are some differences, which were expected due to biases resulting from different selection criteria.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Design and implementation of the new scintillation light detection system of ICARUS T600

ICARUS T600 is the far detector of the Short Baseline Neutrino program at Fermilab (U.S.A.), which foresees three Liquid Argon Time Projection Chambers along the Booster Neutrino Beam line to search for LSND-like sterile neutrino signal. The T600 detector underwent a significant overhauling process at CERN, introducing new technological developments while maintaining the already achieved performances. The realization of a new liquid argon scintillation light detection system is a primary task of the detector overhaul. As the detector will be subject to a huge flux of cosmic rays, the light detection system should allow the 3D reconstruction of events contributing to the identification of neutrino interactions in the beam spill gate. The design and implementation of the new scintillation light detection system of ICARUS T600 is described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Magnetothermopower of Nodal-Line Semimetals

The search for materials with large thermopower is of great practical interest. Dirac and Weyl semimetals have recently proven to exhibit superior thermoelectric properties, particularly when subjected to a quantizing magnetic field. Here, we consider whether a similar enhancement arises in nodal-line semimetals, for which the conduction and valence band meet at a line or ring in momentum space. We compute the Seebeck and Nernst coefficients for arbitrary temperature and magnetic field and we find a wealth of different scaling regimes. Most strikingly, when a sufficiently strong magnetic field is applied along the direction of a straight nodal line or in the plane of a nodal ring, the large degeneracy of states leads to a large linear-in- B thermopower that is temperature independent even at low temperatures. Our results suggest that nodal-line semimetals may offer significant opportunity for efficient low-temperature thermoelectrics. Published by the American Physical Society 2024

Chakraborty, Poulomi (ORCID:0000000213969473)↗
DOE OSTI2023

Searching for Dwarf H$α$ Emission-line Galaxies within Voids. I. Survey Methods and First Observations

The population density of dwarf galaxies in low-density voids is likely determined by the dark matter halo mass function and how galaxy formation proceeds in smaller halos. This depends on the nature of dark matter itself, making the dwarf galaxy population a tracer of its properties. While dwarfs have been found in smaller, closer voids, they have proven difficult to find in larger, more distant voids through magnitude-limited spectroscopic surveys. This is because these surveys detect an overwhelmingly large number of objects behind the voids that must be verified spectroscopically, making void surveys prohibitively inefficient and expensive in terms of large-telescope time. Narrowband imaging for emission lines such as Hα reduces the number of background objects, although the overall number remains large. If imaging is done through a filter set with overlapping transmission wings, then object redshift can be estimated from photometry alone. The precision possible is an order of magnitude greater than single-band photometry, with the caveat that the captured line must be identified through other means. Broadband photometry can be used to reject enough objects with emission of an unwanted type to make obtaining spectra of the remaining objects feasible. In this study, we present an Hα survey for dwarf galaxies with M r ' fainter than -14 mag through the center 4.3 square degrees of the void FN8. Using Sloan $g^{\prime} ,r^{\prime} ,i^{\prime}$ photometry, we exclude enough [O II ] and [O III ] emitters that follow-up spectra of only a few dozen objects are required to statistically estimate the void population density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

25 Siβ + -decay spectroscopy

Background: β-decay spectroscopy provides valuable information on exotic nuclei and a stringent test for nuclear theories beyond the stability line. Purpose: To search for new β-delayed protons and γ rays of 25 Si to investigate the properties of 25 Al excited states. Method: 25 Si β decays were measured by using the Gaseous Detector with Germanium Tagging system at the National Superconducting Cyclotron Laboratory. The protons and γ rays emitted in the decay were detected simultaneously. Here, a Monte Carlo method was used to model the Doppler broadening of 24 Mg γ-ray lines caused by nuclear recoil from proton emission. Shell-model calculations using two newly developed universal sd-shell Hamiltonians were performed. Results: The most precise 25Si half-life to date has been determined. A new proton branch at 724(4) keV and new proton-γ-ray coincidences have been identified. Three 24 Mg γ-ray lines and eight 25 Al γ-ray lines are observed for the first time in 25 Si decay. The first measurement of the 25 Si β-delayed γ-ray intensities through the 25 Al unbound states is reported. All the bound states of 25 Al are observed to be populated in the β decay of 25 Si. Several inconsistencies between the previous measurements have been resolved, and new information on the 25 Al level scheme is provided. An enhanced decay scheme has been constructed and compared to the mirror decay of 25 Na and the shell-model calculations. Conclusions: The measured excitation energies, γ-ray and proton branchings, log $ft$ values, and Gamow-Teller transition strengths for the states of 25 Al populated in the β decay of 25 Si are in good agreement with the shell model calculations, offering gratifyingly consistent insights into the fine nuclear structure of 25 Al.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Observations of the Hydrogen Cyanide in Comet 46P/Wirtanen at a 3.4 mm Wavelength

We searched for rotational lines of H{sup 12}C{sup 14}N in comet 46P/Wirtanen, using the Purple Mountain Observatory 13.7 m radio telescope. The J = 1–0 lines of HCN (3.4 mm wavelength) were unambiguously detected in 46P during the 2018 December 14–15 period, with a beam resolution of 62.″2 and a velocity resolution of ∼0.21 km s{sup −1} per channel. The molecular production rates were computed. The mean HCN(1–0) production rate of 46P was (6.45 ± 1.31) × 10{sup 24} molec s{sup −1} in the above two days. We found possible indications of time variation in the outgassing activity. The average HCN abundance relative to water Q {sub [HCN]}/Q{sub [H{sub 2O]}} of 46P was (0.09 ± 0.01)%. The HCN line shapes gave primary information on the kinematics of the cometary atmosphere. The HCN linewidths provided a direct determination of the coma expansion velocity, which was about 0.5 ± 0.05 km s{sup −1} at post-perihelion (1.056 au).

79 ASTRONOMY AND ASTROPHYSICS↗