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NASA NTRS1991

A class of least-squares filtering and identification algorithms with systolic array architectures

A unified approach is presented for deriving a large class of new and previously known time- and order-recursive least-squares algorithms with systolic array architectures, suitable for high-throughput-rate and VLSI implementations of space-time filtering and system identification problems. The geometrical derivation given is unique in that no assumption is made concerning the rank of the sample data correlation matrix. This method utilizes and extends the concept of oblique projections, as used previously in the derivations of the least-squares lattice algorithms. Exponentially weighted least-squares criteria are considered for both sliding and growing memory.

Kalson, Seth Z.↗

DOE OSTI2025

Gate-Based Quantum Simulation of Gaussian Bosonic Circuits on Exponentially Many Modes

We introduce a framework for simulating, on an ( n + 1 )-qubit quantum computer, the action of a Gaussian bosonic (GB) circuit on a state over 2 n modes. Specifically, we encode the initial bosonic state’s expectation values over quadrature operators (and their covariance matrix) as an input qubit state. This is then evolved by a quantum circuit that effectively implements the symplectic propagators induced by the GB gates. We find families of GB circuits and initial states leading to efficient quantum simulations. For this purpose, we introduce a dictionary that maps between GB and qubit gates such that particle- (non-particle-) preserving GB gates lead to real- (imaginary-) time evolutions at the qubit level. For the special case of particle-preserving circuits, we present a bounded-error-quantum-polynomial time (BQP)-complete GB decision problem, indicating that GB evolutions of Gaussian states on exponentially many modes are as powerful as universal quantum computers. We also perform numerical simulations of an interferometer on ∼ 8 × 10 9 modes, illustrating the power of our framework. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

WE-FG-207B-04: Noise Suppression for Energy-Resolved CT Via Variance Weighted Non-Local Filtration

Purpose: The photon starvation problem is exacerbated in energy-resolved CT, since the detected photons are shared by multiple energy channels. Using pixel similarity-based non-local filtration, we aim to produce accurate and high-resolution energy-resolved CT images with significantly reduced noise. Methods: Averaging CT images reconstructed from different energy channels reduces noise at the price of losing spectral information, while conventional denoising techniques inevitably degrade image resolution. Inspired by the fact that CT images of the same object at different energies share the same structures, we aim to reduce noise of energy-resolved CT by averaging only pixels of similar materials - a non-local filtration technique. For each CT image, an empirical exponential model is used to calculate the material similarity between two pixels based on their CT values and the similarity values are organized in a matrix form. A final similarity matrix is generated by averaging these similarity matrices, with weights inversely proportional to the estimated total noise variance in the sinogram of different energy channels. Noise suppression is achieved for each energy channel via multiplying the image vector by the similarity matrix. Results: Multiple scans on a tabletop CT system are used to simulate 6-channel energy-resolved CT, with energies ranging from 75 to 125 kVp. On a low-dose acquisition at 15 mA of the Catphan©600 phantom, our method achieves the same image spatial resolution as a high-dose scan at 80 mA with a noise standard deviation (STD) lower by a factor of >2. Compared with another non-local noise suppression algorithm (ndiNLM), the proposed algorithms obtains images with substantially improved resolution at the same level of noise reduction. Conclusion: We propose a noise-suppression method for energy-resolved CT. Our method takes full advantage of the additional structural information provided by energy-resolved CT and preserves image values at each energy level. Research reported in this publication was supported by the National Institute Of Biomedical Imaging And Bioengineering of the National Institutes of Health under Award Number R21EB019597. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Secondary Ion Mass Spectrometry Bias on Isotope Ratios in Dolomite-Ankerite, Part II: δ 13 C Matrix Effects

Here, this study is Part II of a series that documents the development of a suite of calibration reference materials for in situ SIMS analysis of stable isotope ratios in Ca-Mg-Fe carbonates. Part I explored the effects of Fe 2+ substitution on SIMS δ18O bias measured from the dolomite–ankerite solid solution series [CaMg(CO3)2–CaFe(CO 3 ) 2 ], whereas this complementary work explores the compositional dependence of SIMS δ 13 C bias (calibrated range: Fe# = 0.004–0.789, where Fe# = molar Fe/(Mg+Fe)). Under routine operating conditions for carbonate δ 13 C analysis at WiscSIMS (CAMECA IMS 1280), the magnitude of instrumental bias increased exponentially by 2.5–5.5‰ (session-specific) with increasing Fe-content in the dolomite structure, but appeared insensitive to minor Mn substitution [< 2.6 mole % Mn/(Ca+Mg+Fe+Mn)]. The compositional dependence of bias (i.e., the matrix effect) was expressed using the Hill equation, yielding calibration residual values ≤ 0.3‰ relative to CRM NBS-19 for eleven carbonate reference materials (6-μm-diameter spot size measurements). Based on the spot-to-spot repeatability of a drift monitor material that ‘bracketed’ each set of ten sample-spot analyses, the analytical precision was ± 0.6–1.2‰ (2s, standard deviations). The analytical uncertainty for individual sample analyses was approximated by combining the precision and calibration residual values (propagated in quadrature), suggesting an uncertainty of ± 1.0–1.5‰ (2s).

58 GEOSCIENCES↗

DOE OSTI2014

Current leakage relaxation and charge trapping in ultra-porous low-k materials

Time dependent dielectric failure has become a pivotal aspect of interconnect design as industry pursues integration of sub-22 nm process-technology nodes. Literature has provided key information about the role played by individual species such as electrons, holes, ions, and neutral impurity atoms. However, no mechanism has been shown to describe how such species interact and influence failure. Current leakage relaxation in low-k dielectrics was studied using bipolar field experiments to gain insight into how charge carrier flow becomes impeded by defects within the dielectric matrix. Leakage current decay was correlated to injection and trapping of electrons. We show that current relaxation upon inversion of the applied field can be described by the stretched exponential function. The kinetics of charge trapping events are consistent with a time-dependent reaction rate constant, k=k{sub 0}⋅(t+1){sup β−1}, where 0 < β < 1. Such dynamics have previously been observed in studies of charge trapping reactions in amorphous solids by W. H. Hamill and K. Funabashi, Phys. Rev. B 16, 5523–5527 (1977). We explain the relaxation process in charge trapping events by introducing a nonlinear charge trapping model. This model provides a description on the manner in which the transport of mobile defects affects the long-tail current relaxation processes in low-k films.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Emergence of many-body quantum chaos via spontaneous breaking of unitarity

It is suggested that many-body quantum chaos appears as the spontaneous symmetry breaking of unitarity in interacting quantum many-body systems. It has been shown that many-body level statistics, probed by the spectral form factor (SFF) defined as K(η,t)=$\langle$|Tr exp(-ηH+itH)| 2 $\rangle$, is dominated by a diffuson-type mode in a field theory analysis. The key finding of this Letter is that the “unitary” η = 0 case is different from the η → 0 ± limit, with the latter leading to a finite mass of these modes due to interactions. This mass suppresses a rapid exponential ramp in the SFF, which is responsible for the fast emergence of Poisson statistics in the noninteracting case, and gives rise to a nontrivial random matrix structure of many-body levels. The interaction-induced mass in the SFF shares similarities with the dephasing rate in the theory of weak localization and the Lyapunov exponent of the out-of-time-ordered correlators.

36 MATERIALS SCIENCE↗

NASA NTRS1973

On stability of discrete composite systems

Conditions are developed under which exponential stability of a composite discrete system is implied by exponential stability of its subsystems and the nature of their interactions. Stability of the system is determined by testing positive definiteness property of a real symmetric matrix the dimension of which is equal to the number of subsystems.

Grujic, L. T.↗

NASA NTRS1973

On stability of discrete composite systems.

Grujic, L. T.↗

NASA NTRS1986

Computer simulation of immobilized pH gradients at acidic and alkaline extremes - A quest for extended pH intervals

Computer simulations of the concentration profiles of simple biprotic ampholytes with Delta pKs 1, 2, and 3, on immobilized pH gradients (IPG) at extreme pH values (pH 3-4 and pH 10-11) show markedly skewed steady-state profiles with increasing kurtosis at higher Delta pK values. Across neutrality, all the peaks are symmetric irrespective of their Delta pK values, but they show very high contribution to the conductivity of the background gel and significant alteration of the local buffering capacity. The problems of skewness, due to the exponential conductivity profiles at low and high pHs, and of gel burning due to a strong electroosmotic flow generated by the net charges in the gel matrix, also at low and high pHs, are solved by incorporating in the IPG gel a strong viscosity gradient. This is generated by a gradient of linear polyacrylamide which is trapped in the gel by the polymerization process.

Mosher, Richard A.↗

DOE OSTI2011

Quantum mechanical generalized phase-shift approach to atom-surface scattering: A Feshbach projection approach to dealing with closed channel effects

We have developed a new method for solving quantum dynamical scattering problems, using the time-independent Schroedinger equation (TISE), based on a novel method to generalize a ''one-way'' quantum mechanical wave equation, impose correct boundary conditions, and eliminate exponentially growing closed channel solutions. The approach is readily parallelized to achieve approximate N{sup 2} scaling, where N is the number of coupled equations. The full two-way nature of the TISE is included while propagating the wave function in the scattering variable and the full S-matrix is obtained. The new algorithm is based on a ''Modified Cayley'' operator splitting approach, generalizing earlier work where the method was applied to the time-dependent Schroedinger equation. All scattering variable propagation approaches to solving the TISE involve solving a Helmholtz-type equation, and for more than one degree of freedom, these are notoriously ill-behaved, due to the unavoidable presence of exponentially growing contributions to the numerical solution. Traditionally, the method used to eliminate exponential growth has posed a major obstacle to the full parallelization of such propagation algorithms. We stabilize by using the Feshbach projection operator technique to remove all the nonphysical exponentially growing closed channels, while retaining all of the propagating open channel components, as well as exponentially decaying closed channel components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

Constrained density functional theory with configuration interaction (CDFT-CI) is a useful, low-cost tool for the computational prediction of electronic couplings between pseudo-diabatic constrained electronic states. Such couplings are of paramount importance in electron transfer theory and transition state theory, among other areas of chemistry. Unfortunately, CDFT-CI occasionally fails significantly, predicting a coupling that does not decay exponentially with distance and/or overestimating the expected coupling by an order of magnitude or more. In this communication, we show that the eigenvalues of the difference density matrix between the two constrained states can be used as an a priori metric to determine when CDFT-CI are likely to be reliable: when the eigenvalues are near 0 or ±1, transfer of a whole electron is occurring, and CDFT-CI can be trusted. We demonstrate the utility of this metric with several illustrative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Inverse problem in the large momentum effective theory framework

One proposal to compute parton distributions from first principles is the large momentum effective theory (LaMET), which requires the Fourier transform of matrix elements computed nonperturbatively. Lattice quantum chromodynamics (QCD) provides calculations of these matrix elements over a finite range of Fourier harmonics that are often noisy or unreliable in the largest computed harmonics. It has been suggested that enforcing an exponential decay of the missing harmonics helps alleviate this issue. Using nonperturbative data, we show that the uncertainty introduced by this inverse problem in a realistic setup remains significant without very restrictive assumptions, and that the importance of the exact asymptotic behavior is minimal for values of 𝑥 where the framework is currently applicable. We show that the crux of the inverse problem lies in harmonics of the order of 𝜆 = 𝑧⁢𝑃 𝑧 ∼ 5–15, where the signal in the lattice data is often barely existent in current studies, and the asymptotic behavior is not firmly established. We stress the need for more sophisticated techniques to account for this inverse problem, whether in the LaMET or related frameworks like the short-distance factorization. We also address a misconception that, with available lattice methods, the LaMET framework allows a “direct” computation of the 𝑥-dependence, whereas the alternative short-distance factorization only gives access to moments or fits of the 𝑥-dependence.

Dutrieux, Hervé [Aix-Marseille Université, Marseil↗

DOE OSTI2013

Structural, thermal, and optical absorption studies of Borate glass

Glasses are defined as super cooled liquids, and possess transparency with amorphous structure. SiO 2 and B 2 O 3 are commonly used glass formers for commercial glasses preparation. SiO 2 glass is used in many household applications. Borate glasses play a significant role in various optical applications. Glasses containing P 2 O 5 , GeO 2 , TeO 2 , and ZnCl 2 as glass formers are widely known to be used in laser applications. Oxide glasses are more stable compared with fluoride and chloride glasses because of their relatively high phonon energy. Borate glasses contain planar BO 3 groups as structural units, compared with the silicate glass, tetrahedral SiO 4 . Borate glasses are versatile in the coordination of boron: exist as 3 + or 4 + depending on the temperature of melt, pressure, and concentration of alkali/alkaline oxides that can be used to modify the glass structure. Glasses commonly contain three main components: Glass former, glass intermediate, and network modifier. In the present work, the host glass composition selected is B 2 O 3 -SrO-Al 2 O 3 . In the glass system, B 2 O 3 is a glass former. Advantages of using B 2 O 3 as glass former is that it has a low melting point (339 °C) and a low viscosity. SrO is used as a network modifier which are commonly alkali and alkaline earths, which will lower the melting temperature of the glass. Al 2 O 3 is used as a glass intermediate. The focus of this study is to characterize the B 2 O 3 -SrO-Al 2 O 3 host glass using X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), FT-IR, Differential Scanning Calorimetry (DSC), and Optical Absorption techniques. FT-IR was performed to identify the functional groups of the glass matrix. DSC was utilized to determine Glass transition (T g ), Crystallization (T c ), and melting (T m ) temperatures. Using different heating rates, the activation energy, pre-exponential factor, and rate constant (k) were determined. Direct and indirect optical band gaps were calculated based on the measured UV-Visible absorption spectrum.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Matrix Multiply Performance of GPUs on Exascale-class HPE/Cray Systems

The computation of dense matrix-matrix products (GEMMs) is central to many modeling and simulation workloads as well as AI/ML deep learning campaigns. In fact, millions of dollars are spent annually on computing GEMMs, and large model training demands are increasing exponentially. Specialized processors such as GPUs are designed to perform well for these operations. However, the performance of GEMMs on GPUs can exhibit complex behaviors depending on many factors, making it challenging to optimize the performance of GEMMs on these processors. In this study we undertake an examination of GEMM performance on several leading GPU models taken from product lines of GPUs to be deployed in forthcoming exascale computing systems. We show results to illustrate the many factors that can affect performance of GEMMs on GPUs. We then present data collected from a large number of test runs for an example GEMM operation to show the dependence behaviors of GEMM rate on matrix dimensions. Finally, we show results from machine learning-based performance models using novel feature engineering methods to fit the measured performance, providing a potential basis for GEMM performance tuning and autotuning methods for GPUs. Recommendations are also given for how to achieve high GEMM performance on modern GPUs.

Melesse Vergara, Veronica↗

DOE OSTI2024

A knowledge gap analysis for transient CHF prediction within RELAP5-3D

Here we compare several experimental pool and flow boiling critical heat flux experiments with corresponding computational models developed with RELAP5-3D. Encompassed within this paper are several sensitivity analyses for the boiling heat transfer correlations, critical heat flux (CHF) prediction within RELAP5-3D and the thermal properties of the cladding for experiments in the Transient Reactor Test Loop (TRTL) and Transient Reactor Test (TREAT) facilities. The sensitivity analyses were consistent in determining that there is a large contribution from the critical heat flux multiplier which in this application, accounts for the effects of power transient critical heat flux. Comparison to experimental results of both the TREAT CHF-SERTTA experimental campaign and a University of New Mexico (UNM) pool boiling experimental campaign demonstrate both the under-prediction of transient CHF and nucleate boiling heat transfer. To address the gaps in knowledge regarding the transient heating effect for both boiling heat transfer and CHF prediction, we present an experimental test matrix for the TRTL facility that will isolate the power transient effect under PWR relevant operational conditions. The test matrix will incorporate 6 power pulses with a constant energy deposition and a timescale that spans over several orders of magnitude, including a steady state test with an exponential period of 10 s.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Light propagation in a neutron detector based on 6 Li glass scintillator particles in an organic matrix

Composite materials consisting of 6 Li scintillator particles in an organic matrix can enable thermal neutron detectors with excellent rejection of gamma-ray backgrounds. The efficiency of transporting scintillation light through such a composite is critical to the detector performance. This optical raytracing study of a composite thermal neutron detector quantifies the various sources of scintillation light loss and identifies favorable photomultiplier tube (PMT) readout schemes. The composite material consisted of scintillator cubes within an organic matrix shaped as a right cylinder. The cylinder surface was surrounded by an optical reflector, and the light was detected by PMTs attached to the cylinder end faces. A reflector in direct contact with the composite caused 53% loss of scintillation light. This loss was reduced 8-fold by creating an air gap between the composite and the reflector to allow a fraction of the scintillation light to propagate by total internal reflection. Replacing a liquid mineral oil matrix with a solid acrylic matrix decreased the light transport efficiency by only ~10% for the benefit of creating an all-solid-state device. The light propagation loss was found to scale exponentially with the distance between the scintillation event and the PMT along the cylinder main axis. This enabled a PMT readout scheme that corrects for light propagation loss on an event-by-event basis and achieved a 4.0% energy resolution that approached Poisson-limited performance. These results demonstrate that composite materials can enable practical thermal neutron detectors for a wide range of nuclear non-proliferation and safeguard applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Gapless spin liquid and pair density wave of the Hubbard model on three-leg triangular cylinders

We study the ground state properties of the Hubbard model on three-leg triangular cylinders using large-scale density-matrix renormalization group simulations. At half-filling, we identify an intermediate gapless spin liquid phase, which has one gapless spin mode and algebraic spin–spin correlations but exponential decay scalar chiral–chiral correlations, between a metallic phase at weak coupling and Mott insulating dimer phase at strong interaction. Upon light doping the gapless spin liquid, the system exhibits power-law charge-density-wave (CDW) correlations but short-range single-particle, spin–spin, and chiral–chiral correlations. Similar to CDW correlations, the superconducting correlations also decay in power-law but oscillate in sign as a function of distance, which is consistent with the striped pair-density wave. When further doping the gapless spin liquid phase or doping the dimer order phase, another phase takes over, which has similar CDW correlations but all other correlations decay exponentially.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Shear banding leads to accelerated aging dynamics in a metallic glass

Traditionally, strain localization in metallic glasses is related to the thickness of the shear defect, which is confined to the nanometer scale. In this study, using site-specific x-ray photon correlation spectroscopy (XPCS), we reveal significantly accelerated relaxation dynamics around a shear band in a metallic glass at a length scale that is orders of magnitude larger than the defect itself. The relaxation time in the shear-band vicinity is up to ten-times smaller compared to the as-cast matrix, and the relaxation dynamics occurs in a characteristic three-stage aging response that manifests itself in the temperature-dependent shape parameter known from classical stretched exponential relaxation dynamics of disordered materials. We demonstrate that the time-dependent correlation functions describing the aging at different temperatures can be captured and collapsed using simple scaling functions. Finally, these insights highlight how an ubiquitous nano-scale strain-localization mechanism in metallic glasses leads to a fundamental change of the relaxation dynamics at the mesoscale.

36 MATERIALS SCIENCE↗