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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Training custom light curve models of SN Ia subpopulations selected according to host galaxy properties

ABSTRACT Type Ia supernova (SN Ia) cosmology analyses include a luminosity step function in their distance standardization process to account for an observed yet unexplained difference in the post-standardization luminosities of SNe Ia originating from different host galaxy populations [e.g. high-mass ($M \gtrsim 10^{10} \, {\rm M}_{\odot }$) versus low-mass galaxies]. We present a novel method for including host-mass correlations in the SALT3 (Spectral Adaptive Light curve Template 3) light curve model used for standardizing SN Ia distances. We split the SALT3 training sample according to host-mass, training independent models for the low- and high-host-mass samples. Our models indicate that there are different average Si ii spectral feature strengths between the two populations, and that the average spectral energy distribution of SNe from low-mass galaxies is bluer than the high-mass counterpart. We then use our trained models to perform an SN cosmology analysis on the 3-yr spectroscopically confirmed Dark Energy Survey SN sample, treating SNe from low- and high-mass host galaxies as separate populations throughout. We find that our mass-split models reduce the Hubble residual scatter in the sample, albeit at a low statistical significance. We do find a reduction in the mass-correlated luminosity step but conclude that this arises from the model-dependent re-definition of the fiducial SN absolute magnitude rather than the models themselves. Our results stress the importance of adopting a standard definition of the SN parameters (x0, x1, c) in order to extract the most value out of the light curve modelling tools that are currently available and to correctly interpret results that are fit with different models.

Taylor, G. (ORCID:0000000157563259)↗
DOE OSTI2020

Generalized gradient approximations with local parameters

Here we develop and demonstrate the performance of a nonseparable form of the generalized gradient approximation (GGA) for exchange and correlation that includes locally varying parameters that match second-order gradient expansion behavior. Specifically, the high- and low-density limits are included to recover locally the linear response through inclusion of their dependence on the electron density. This local parametrization allows the GGA form to provide varying behavior depending on the density regime. On the basis of an extensive series of property calculations involving both molecules and solids, we show that this nonempirical methodology can lead to a balanced GGA description of both finite and extended systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Transport and optical conductivity in the Hubbard model: A high-temperature expansion perspective

We derive analytical expressions for the spectral moments of the dynamical response functions of the Hubbard model using the high-temperature series expansion. We consider generic dimension d as well as the infinite- d limit, arbitrary electron density n, and both finite and infinite repulsion U. We use moment-reconstruction methods to obtain the one-electron spectral function, the self-energy, and the optical conductivity. They are all smooth functions at high temperature and, at large U, they are featureless with characteristic widths of the order of the lattice hopping parameter t. In the infinite-d limit, we compare the series expansion results with accurate numerical renormalization group and interaction expansion quantum Monte Carlo results. We find excellent agreement down to surprisingly low temperatures, throughout most of the bad-metal regime, which applies for T≳ (1 - n)D, the Brinkman-Rice scale. The resistivity increases linearly in T at high temperature without saturation. This results from the 1/T behavior of the compressibility or kinetic energy, which play the role of the effective carrier number. In contrast, the scattering time (or diffusion constant) saturates at high T. We find that σ( n,T) ≈ (1 - n)σ(n = 0,T) to a very good approximation for all n, with σ(n = 0,T) ∝ t/T at high temperatures. The saturation at small n occurs due to a compensation between the density dependence of the effective number of carriers and that of the scattering time. The T dependence of the resistivity displays a kneelike feature which signals a crossover to the intermediate-temperature regime where the diffusion constant (or scattering time) starts increasing with decreasing T. At high temperatures, the thermopower obeys the Heikes formula, while the Wiedemann-Franz law is violated with the Lorenz number vanishing as 1/T 2 . The relevance of our calculations to experiments probing high-temperature transport in materials with strong electronic correlations or ultracold atomic gases in an optical lattice is briefly discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Feature selection with distance correlation

Choosing which properties of the data to use as input to multivariate decision algorithms—also known as feature selection—is an important step in solving any problem with machine learning. While there is a clear trend towards training sophisticated deep networks on large numbers of relatively unprocessed inputs (so-called automated feature engineering), for many tasks in physics, sets of theoretically well-motivated and well-understood features already exist. Working with such features can bring many benefits, including greater interpretability, reduced training and run time, and enhanced stability and robustness. We develop a new feature selection method based on distance correlation, and demonstrate its effectiveness on the tasks of boosted top- and W -tagging. Using our method to select features from a set of over 7,000 energy flow polynomials, we show that we can match the performance of much deeper architectures, by using only ten features and two orders-of-magnitude fewer model parameters. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2017

Polarization of prompt J / ψ and Υ ( 1 S ) production in the color evaporation model

We calculate the polarization of prompt J/ψ and Υ(1S) production using the color evaporation model at leading order. We present the polarization parameter x F as a function of center of mass energy and rapidity in p+p collisions. We also compare the x F dependence to experimental results in p+Cu and π+W collisions, and predict the x F dependence in p+Pb collisions at fixed-target energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Baryon-baryon interactions and spin-flavor symmetry from lattice quantum chromodynamics

Lattice quantum chromodynamics is used to constrain the interactions of two octet baryons at the SU(3) flavor-symmetric point, with quark masses that are heavier than those in nature (equal to that of the physical strange quark mass and corresponding to a pion mass of $\approx 806~\tt{MeV}$). Specifically, the S-wave scattering phase shifts of two-baryon systems at low energies are obtained with the application of L\"uscher's formalism, mapping the energy eigenvalues of two interacting baryons in a finite volume to the two-particle scattering amplitudes below the relevant inelastic thresholds. The values of the leading-order low-energy scattering parameters in the irreducible representations of SU(3) are consistent with an approximate SU(6) spin-flavor symmetry in the nuclear and hypernuclear forces that is predicted in the large-$N_c$ limit of QCD. The two distinct SU(6)-invariant interactions between two baryons are constrained at this value of the quark masses, and their values indicate an approximate accidental SU(16) symmetry. The SU(3) irreducible representations containing the $NN~({^1}S_0)$, $NN~({^3}S_1)$ and $\frac{1}{\sqrt{2}}(\Xi^0n+\Xi^-p)~({^3}S_1)$ channels unambiguously exhibit a single bound state, while the irreducible representation containing the $\Sigma^+ p~({^3}S_1)$ channel exhibits a state that is consistent with either a bound state or a scattering state close to threshold. These results are in agreement with the previous conclusions of the NPLQCD collaboration regarding the existence of two-nucleon bound states at this value of the quark masses.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Uniform redundancy allocation maximizes the robustness of flow networks against cascading failures

We study the robustness of flow networks against cascading failures under a partial load redistribution model. In particular, we consider a flow network of N lines with initial loads L 1 ,...,L N and free spaces (i.e., redundant space) S 1 ,...,S N that are independent and identically distributed with joint distribution P LS (x,y) = P[L ≤ x, S ≤ y]. The capacity C i is the maximum load allowed on line i and is given by C i = L i + S i . Furthermore, when a line fails due to overloading, it is removed from the system and (1 – ε) fraction of the load it was carrying is redistributed equally among all remaining lines in the system. The rest (i.e., ε fraction) of the load is assumed to be lost or absorbed, e.g., due to advanced circuitry disconnecting overloaded power lines or an interconnected network or material absorbing a fraction of the flow from overloaded lines. We analyze the robustness of this flow network against random attacks that remove a p fraction of the lines. Our contributions include (i) deriving the final fraction of alive lines n ∞ (p,ε) for all p,εϵ(0,1) and confirming the results via extensive simulations; (ii) showing that partial redistribution might lead to (depending on the parameter 0 < ε ≤ 1) the order of transition at the critical attack size p* changing from first to second-order; and (iii) proving analytically that flow networks achieve maximum robustness [quantified by the area ∫$^{1}_{0}$ n ∞ (p,ε)dp] when all lines have the same free space regardless of their initial load. The optimality of equal free-space allocation is also confirmed on real-world data from the UK National Power Grid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Dichotomy of flat bands in the van der Waals ferromagnet Fe 5 ⁢GeTe 2

Quantum materials with bands of narrow bandwidth near the Fermi level represent a promising platform for exploring a diverse range of fascinating physical phenomena, as the high density of states within the small energy window often enables the emergence of many-body physics. On one hand, flat bands can arise from strong Coulomb interactions that localize atomic orbitals. On the other hand, quantum destructive interference can quench the electronic kinetic energy. Although both have a narrow bandwidth, the two types of flat bands should exhibit very distinct spectral properties arising from their distinctive origins. So far, the two types of flat bands have only been realized in very different material settings and chemical environments, preventing a direct comparison. Here, in this study, we report the observation of the two types of flat bands within the same material system—an above-room-temperature van der Waals ferromagnet, Fe 5−x GeTe 2 , distinguishable by a switchable iron site order. The contrasting nature of the flat bands is also identified by the remarkably distinctive temperature evolution of the spectral features, indicating that one arises from electron correlations in the Fe(1) site-disordered phase, while the other geometrical frustration in the Fe(1) site-ordered phase. Our results therefore provide a direct juxtaposition of the distinct formation mechanism of flat bands in quantum materials and an avenue for understanding the distinctive roles flat bands play in the presence of magnetism, topology, and lattice geometrical frustration, utilizing sublattice ordering as a key control parameter.

Wu, Han [Rice Univ., Houston, TX (United States)] ↗
DOE OSTI2016

A combined experimental and computational thermodynamic investigation of the U-Th-O system

Here, the thermodynamics of the U–Th–O system have been assessed using the Calphad method. The compound energy formalism (CEF) and a partially ionic two-sublattice liquid model (TSLM) were used for the fluorite U 1–y Th y O 2±x , γ-(U,Th) 4 O 9 , and the U–Th–O melt. The O 2 activity of fluorite U 1–y Th y O 2±x with temperature and composition was determined by thermogravimetric analysis. Thermodynamic studies for the Th–O binary and U–Th–O ternary available in the open literature were critically reviewed. A self-consistent data set was selected and compiled with the equilibrium oxygen pressures determined by thermogravimetry in order to optimize the adjustable parameters of models selected to represent the phases in the Th–O and U–Th–O systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic order and spin excitations in the Kitaev–Heisenberg model on a honeycomb lattice

We consider the quasi-two-dimensional pseudo-spin-1/2 Kitaev–Heisenberg model proposed for A{sub 2}IrO{sub 3} (A = Li, Na) compounds. The spin-wave excitation spectrum, the sublattice magnetization, and the transition temperatures are calculated in the random phase approximation for four different ordered phases observed in the parameter space of the model: antiferromagnetic, stripe, ferromagnetic, and zigzag phases. The Néel temperature and temperature dependence of the sublattice magnetization are compared with the experimental data on Na{sub 2}IrO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Helical Quantum States in a Strongly Frustrated Two-Dimensional Magnet

Thermodynamic properties of the J{sub 1}–J{sub 2}–J{sub 3} quantum Heisenberg model are investigated on a square lattice with spin S = 1/2. The calculation of spin–spin correlators, spin excitation spectra, susceptibility, and heat capacity within a spherically symmetric approach shows that the third exchange J{sub 3} may qualitatively change the properties of the system. Along with standard short-range order (antiferromagnetic, ferromagnetic, and stripe) structures, various quantum helices arise. In particular, these structures may be isotropic with a local minimum of the spectrum along a circle in the Brillouin zone. The character of these states represents both ferromagnetic and antiferromagnetic “twisted” quantum spin ordering. Moreover, a range of parameters is determined in which heat capacity exhibits two-peak temperature behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Critical Properties of the Anisotropic Ising Model with Competitive Interactions in the Region of a Phase Transition from the Modulated Phase to the Paramagnetic One

Monte Carlo methods are used to study the anisotropic Ising model with competing interactions in the region of the phase transition from the modulated to the paramagnetic phase. Using histogram analysis of Monte Carlo data and the theory of finite-size scaling, it is shown that the transition from the modulated state to the paramagnetic one is a second-order phase transition. The critical parameters and temperatures of phase transitions in this region are calculated. It is shown that the modulated–paramagnetic phase transition cannot be described within the framework of the known universality classes of critical behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Features of Formation of the Magnetocaloric Phenomena in Mn{sub 1–} {sub t}Ti{sub t}As and Mn{sub 1–} {sub x}Cr{sub x}NiGe Systems

The magnetocaloric properties of the systems exhibiting magnetic (paramagnetism (PM)–ferromagnetism (FM)) and structural (hexagonal lattice–orthorhombic lattice) transitions separated (overlapped) in temperature are analyzed in terms of a model of interacting parameters of magnetic and structural orders. It is shown that the magnetocaloric characteristics of the system can increase or decrease during overlapping of the structural (P6{sub 3}/mmc–P{sub nma}) and magnetic (PM–FM) transitions in the dependence of the character of combination of the low-symmetric orthorhombic (P{sub nma}) and high-symmetric hexagonal (P6{sub 3}/mmc) phases with a ferromagnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

High-Temperature Heat Capacity and Thermal Extension of FeTa{sub 2}O{sub 6}

The heat capacity of synthesized iron tantalate FeTa{sub 2}O{sub 6} was measured in the temperature range of 323–1103 K by the ratio method using a thermal analyzer combining thermogravimetry and scanning calorimetry. The temperatures of phase transformations were determined. Structural changes and thermal expansion of oxide were studied in the range of 300–1173 K by high-temperature X-ray diffraction. The temperature dependences of the unit cell parameters were approximated by third order polynomials. The values of thermal expansion coefficients and anisotropy factors were calculated based on the obtained data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Direction-optimizing Label Propagation Framework for Structure Detection in Graphs: Design, Implementation, and Experimental Analysis

Label Propagation is not only a well-known machine learning algorithm for classification but also an effective method for discovering communities and connected components in networks. We propose a new Direction-optimizing Label Propagation Algorithm (DOLPA) framework that enhances the performance of the standard Label Propagation Algorithm (LPA), increases its scalability, and extends its versatility and application scope. As a central feature, the DOLPA framework relies on the use of frontiers and alternates between label push and label pull operations to attain high performance. It is formulated in such a way that the same basic algorithm can be used for finding communities or connected components in graphs by only changing the objective function used. Additionally, DOLPA has parameters for tuning the processing order of vertices in a graph to reduce the number of edges visited and improve the quality of solution obtained. We present the design and implementation of the enhanced algorithm as well as our shared-memory parallelization of it using OpenMP. We also present an extensive experimental evaluation of our implementations using the LFR benchmark and real-world networks drawn from various domains. Compared with an implementation of LPA for community detection available in a widely used network analysis software, we achieve at most five times the F-Score while maintaining similar runtime for graphs with overlapping communities. We also compare DOLPA against an implementation of the Louvain method for community detection using the same LFR-graphs and show that DOLPA achieves about three times the F-Score at just 10% of the runtime. For connected component decomposition, our algorithm achieves orders of magnitude speedups over the basic LP-based algorithm on large-diameter graphs, up to 13.2× speedup over the Shiloach-Vishkin algorithm, and up to 1.6× speedup over Afforest on an Intel Xeon processor using 40 threads.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Current status of conceptual horizontal splitter design for FFA@CEBAF energy Upgrade

Jefferson Lab’s Continuous Electron Beam Accelerator Facility (CEBAF) is currently investigating the feasibility of upgrading its maximum operating energy using Fixed-Field Alternating-gradient (FFA) recirculating arcs to increase the total number of recirculations of the beam through the pair of LINACs. These FFA arcs will be composed of permanent magnets, with small Panofsky-style multipole correctors. In order to control the beam parameters through these FFA arcs, horizontal splitters must be used. The geometrical and physical constraints, as well as the beam matching requirements are very restrictive, complicating the design. This work will show the current status of the most mature design, which includes matching solutions, as well as options for extraction of the beam.

Accelerator Physics↗
DOE OSTI2024

Abelian combinatorial gauge symmetry

Combinatorial gauge symmetry is a principle that allows us to construct lattice gauge theories with two key and distinguishing properties: a) only one- and two-body interactions are needed; and b) the symmetry is exact rather than emergent in an effective or perturbative limit. The ground state exhibits topological order for a range of parameters. This paper is a generalization of the construction to any finite Abelian group. In addition to the general mathematical construction, we present a physical implementation in superconducting wire arrays, which offers a route to the experimental realization of lattice gauge theories with static Hamiltonians.

Yu, Hongji↗
DOE OSTI2016

Probabilistic Fracture Mechanics of Reactor Pressure Vessels with Populations of Flaws

This report documents recent progress in developing a tool that uses the Grizzly and RAVEN codes to perform probabilistic fracture mechanics analyses of reactor pressure vessels in light water reactor nuclear power plants. The Grizzly code is being developed with the goal of creating a general tool that can be applied to study a variety of degradation mechanisms in nuclear power plant components. Because of the central role of the reactor pressure vessel (RPV) in a nuclear power plant, particular emphasis is being placed on developing capabilities to model fracture in embrittled RPVs to aid in the process surrounding decision making relating to life extension of existing plants. A typical RPV contains a large population of pre-existing flaws introduced during the manufacturing process. The use of probabilistic techniques is necessary to assess the likelihood of crack initiation at one or more of these flaws during a transient event. This report documents development and initial testing of a capability to perform probabilistic fracture mechanics of large populations of flaws in RPVs using reduced order models to compute fracture parameters. The work documented here builds on prior efforts to perform probabilistic analyses of a single flaw with uncertain parameters, as well as earlier work to develop deterministic capabilities to model the thermo-mechanical response of the RPV under transient events, and compute fracture mechanics parameters at locations of pre-defined flaws. The capabilities developed as part of this work provide a foundation for future work, which will develop a platform that provides the flexibility needed to consider scenarios that cannot be addressed with the tools used in current practice.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗