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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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NASA NTRS1992

Polarized-Cathodoluminescence Study Of Stress In GaAs/Si

Report describes experiments in which linearly polarized cathodoluminesce scanning electron microscopy, in both imaging and spectroscopic forms, used to analyze spatial variations in stress tensors in specimens of GaAs/Si. Specimens fabricated by atmospheric-pressure metallo-organic chemical vapor deposition of GaAs to thickness of 4 micrometers on Si substrates. Combination of mismatch between Si and GaAs crystal lattices and differential thermal contraction of materials from deposition temperature (700 degrees C) to room temperature gives rise to stresses in GaAs layer. Experiments conducted to contribute to understanding of effects of these stresses and ramifications thereof for fabrication of electronic devices in GaAs/Si system.

Rich, Daniel H.↗

DOE OSTI2017

Dynamics of cosmological perturbations and reheating in the anamorphic universe

We discuss scalar-tensor realizations of the Anamorphic cosmological scenario recently proposed by Ijjas and Steinhardt [1]. Through an analysis of the dynamics of cosmological perturbations we obtain constraints on the parameters of the model. We also study gravitational Parker particle production in the contracting Anamorphic phase and we compute the fraction between the energy density of created particles at the end of the phase and the background energy density. We find that, as in the case of inflation, a new mechanism is required to reheat the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

MICCO: An Enhanced Multi-GPU Scheduling Framework for Many-Body Correlation Functions

Calculation of many-body correlation functions is one of the critical kernels utilized in many scientific computing areas, especially in Lattice Quantum Chromodynamics (Lattice QCD). It is formalized as a sum of a large number of contraction terms each of which can be represented by a graph consisting of vertices describing quarks inside a hadron node and edges designating quark propagations at specific time intervals. Due to its computation- and memory-intensive nature, real-world physics systems (e.g., multi-meson or multi-baryon systems) explored by Lattice QCD prefer to leverage multi-GPUs. Different from general graph processing, many-body correlation function calculations show two specific features: a large number of computation-/data-intensive kernels and frequently repeated appearances of original and intermediate data. The former results in expensive memory operations such as tensor movements and evictions. The latter offers data reuse opportunities to mitigate the data-intensive nature of many-body correlation function calculations. However, existing graph-based multi-GPU schedulers cannot capture these data-centric features, thus resulting in a sub-optimal performance for many-body correlation function calculations. To address this issue, this paper presents a multi-GPU scheduling framework, MICCO, to accelerate contractions for correlation functions particularly by taking the data dimension (e.g., data reuse and data eviction) into account. This work first performs a comprehensive study on the interplay of data reuse and load balance, and designs two new concepts: local reuse pattern and reuse bound to study the opportunity of achieving the optimal trade-off between them. Based on this study, MICCO proposes a heuristic scheduling algorithm and a machine-learning-based regression model to generate the optimal setting of reuse bounds. Specifically, MICCO is integrated into a real-world Lattice QCD system, Redstar, for the first time running on multiple GPUs. The evaluation demonstrates MICCO outperforms other state-of-art works, achieving up to 2.25× speedup in synthesized datasets, and 1.49× speedup in real-world correlation functions.

Wang, Qihan↗

DOE OSTI2015

The anamorphic universe

We introduce ''anamorphic'' cosmology, an approach for explaining the smoothness and flatness of the universe on large scales and the generation of a nearly scale-invariant spectrum of adiabatic density perturbations. The defining feature is a smoothing phase that acts like a contracting universe based on some Weyl frame-invariant criteria and an expanding universe based on other frame-invariant criteria. An advantage of the contracting aspects is that it is possible to avoid the multiverse and measure problems that arise in inflationary models. Unlike ekpyrotic models, anamorphic models can be constructed using only a single field and can generate a nearly scale-invariant spectrum of tensor perturbations. Anamorphic models also differ from pre-big bang and matter bounce models that do not explain the smoothness. We present some examples of cosmological models that incorporate an anamorphic smoothing phase.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Generalized Tensor-on-Tensor Regression (GToTR)

SAND2026-23069O Generalized Tensor-on-Tensor Regression (GToTR) is a Python-based tool for conducting generalized tensor-on-tensor regression. It provides Canonical Polyadic (CP)-based generalized tensor regression models, support for generalized linear model-like families and links, alternating-optimization model fitting methods, and a standard statistics software interface. The tool supports tensor-valued responses and covariates using the open-source Python Tensor Toolbox (pyttb) software package. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Dunlavy, Daniel [Sandia National Lab. (SNL-CA), Li↗

NASA NTRS1983

Single-wire swirl flow turbulence measurements

A six-orientation, single wire hot wire technique is used to investigate nonswirling and swirling nonreacting flow in an axisymmetric test section with expansion ratio (test section/inlet nozzle diameter) = 2, which may be equipped with a strong contraction nozzle of area ratio 4 at a contraction nozzle downstream distance/test section diameter value = 2. The flowfield contains corner and central recirculation zones typical of gas turbine and ramjet combustion chambers. Swirl may be imparted to the incoming flow by means of a variable angle vane swirler. The effect of swirl on time mean velocities and complete Reynolds stress tensor is investigated, and extensive results are given for swirl vane angles of zero (swirler removed), 38, 45, 60 and 70 deg. The data are being used to aid in the evolution of turbulence models for these complex flow situations. A directional sensitivity analysis is included, which determines the relative accuracy of the measurement technique to approach velocity orientation.

Lilley, D. G.↗

DOE OSTI2022

Pairwise connected tensor network representation of path integrals

It has been recently shown how the tensorial nature of real-time path integrals (PIs) involving the Feynman-Vernon influence functional can be utilized with matrix product states, taking advantage of the finite length of the bath-induced memory. Tensor networks (TNs) promise to provide a unified language to express the structure of a PI. A generalized TN specifically incorporating the pairwise interaction structure of the influence functional and its invariance with respect to the average forward-backward position or the sojourn value in the form of the blip representation is derived and implemented. This pairwise connected TNPI (PC-TNPI) is illustrated through applications to typical spin-boson problems and explorations of the differences caused by the exact form of the spectral density. The storage and performance scalings are reported, showing the compactness of the representation and the efficiency of the contraction process. Finally, taking advantage of the compressed representation, the viability of using PC-TNPI for simulating multistate problems is demonstrated. The PC-TNPI structure can be shown to yield other TN algorithms currently in use. Consequently, it should be possible to use it as a starting point for deriving other optimized procedures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

TenSQL v.2023.01.20

SAND2024-02520O Tensor SQL Database performs certain relational database management system/structured query language (RDBMS/SQL) queries faster than is possible using existing state-of-the-art databases. Tensor SQL is optimized for sparse linear algebra problems and other whole-table queries. Currently, the database is being used only for research and program development. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Roose, Jonathan↗

DOE OSTI2025

MJO CP Tensor Decompositions

SAND2025-14273O MJO CP Tensor Decompositions is a Python tool for computing canonical polyadic (CP) decompositions of MERRA2 observational data to understand the onset and evolution of the Madden-Julian Oscillation (MJO). Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Bull, Diana [Sandia National Lab. (SNL-CA), Liverm↗

DOE OSTI2025

A quantum eigenvalue solver based on tensor networks

Electronic ground states are of central importance in chemical simulations, but have remained beyond the reach of efficient classical algorithms except in cases of weak electron correlation or one-dimensional spatial geometry. We introduce a hybrid quantum-classical eigenvalue solver that constructs a wavefunction ansatz from a linear combination of matrix product states in rotated orbital bases, enabling the characterization of strongly correlated ground states with arbitrary spatial geometry. The energy is converged via a gradient-free generalized sweep algorithm based on quantum subspace diagonalization, with a potentially exponential speedup in the off-diagonal matrix element contractions upon translation into compact quantum circuits of linear depth in the number of qubits. Chemical accuracy is attained in numerical experiments for both a stretched water molecule and an octahedral arrangement of hydrogen atoms, achieving substantially better correlation energies compared to a unitary coupled-cluster benchmark, with orders of magnitude reductions in quantum resource estimates and a surprisingly high tolerance to shot noise. This proof-of-concept study suggests a promising new avenue for scaling up simulations of strongly correlated chemical systems on near-term quantum hardware.

chemistry↗

NASA NTRS1995

An extended structure-based model based on a stochastic eddy-axis evolution equation

We have proposed and implemented an extension of the structure-based model for weak deformations. It was shown that the extended model will correctly reduce to the form of standard k-e models for the case of equilibrium under weak mean strain. The realizability of the extended model is guaranteed by the method of its construction. The predictions of the proposed model were very good for rotating homogeneous shear flows and for irrotational axisymmetric contraction, but were seriously deficient in the case of plane strain and axisymmetric expansion. We have concluded that the problem behind these difficulties lies in the algebraic constitutive equation relating the Reynolds stresses to the structure parameters rather than in the slow model developed here. In its present form, this equation assumes that under irrotational strain the principal axes of the Reynolds stresses remain locked onto those of the eddy-axis tensor. This is correct in the RDT limit, but inappropriate under weaker mean strains, when the non-linear eddy-eddy interactions tend to misalign the two sets of principal axes and create some non-zero theta and gamma.

Kassinos, S. C.↗

DOE OSTI2022

Weak Simulation v.1.0

SAND2022-3281 O Weak Simulation sparsifies the stabilizer decomposition of a qubit t-tensored T gate magic state to some additive error. It can accomplish this either by independent L1 sampling like in the popular SPARSIFY algorithm or with correlated L1 sampling, which offers a more efficient decomposition. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

DOE OSTI2021

tesuract v.1.0

SAND2021-14370 O Tesuract (tensor surrogate approximation and computation) provides Python tools to build machine learning regressors that include polynomial chaos expansions. The software also offers methods for creation regressors for tensor outputs such as spatially varying fields and using a reduced order modeling methodology. The library is built on and compatible with the scikit-learn API, which allows integration with one of the most ubiquitous machine learning Python libraries out there. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Chowdhary, Kamaljit↗

DOE OSTI2017

Computational prediction of new auxetic materials

Auxetics comprise a rare family of materials that manifest negative Poisson’s ratio, which causes an expansion instead of contraction under tension. Most known homogeneously auxetic materials are porous foams or artificial macrostructures and there are few examples of inorganic materials that exhibit this behavior as polycrystalline solids. It is now possible to accelerate the discovery of materials with target properties, such as auxetics, using high-throughput computations, open databases, and efficient search algorithms. Candidates exhibiting features correlating with auxetic behavior were chosen from the set of more than 67 000 materials in the Materials Project database. Poisson’s ratios were derived from the calculated elastic tensor of each material in this reduced set of compounds. We report that this strategy results in the prediction of three previously unidentified homogeneously auxetic materials as well as a number of compounds with a near-zero homogeneous Poisson’s ratio, which are here denoted “anepirretic materials”.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Goated: goal-oriented tensor decompositions in python

SAND2026-20464O Goated performs goal-oriented tensor decompositions in Python, enabling efficient compression of multi-dimensional simulation data. It extends common tensor decomposition methods by incorporating domain-specific knowledge, such as conservation laws in physics, through a penalty term in the optimization process. This approach improves data compression and modeling accuracy across various applications, including physics simulations, by using specialized algorithms and structure-aware subroutines to accelerate solver performance. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

DOE OSTI2021

Weak Simulation v.0.1

The SPARSIFY algorithm implemented by the code allows for classical simulation of universal quantum computer sample outcomes. The code sparsifies the stabilizer decomposition of a qubit t-tensored T gate magic state to some additive error. This is accomplished by either independent L1 sampling or with correlated L1 sampling to supplement an independent subset, which offers a more efficient decomposition: for a given t, a sparser decomposition is sufficient with correlated L1 sampling to satisfy a given additive error. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-8296 O

SciDAC↗

DOE OSTI2016

On the turbulent flow in piston engines: Coupling of statistical theory quantities and instantaneous turbulence

Planar particle image velocimetry (PIV) and tomographic PIV (TPIV) measurements are utilized to analyze turbulent statistical theory quantities and the instantaneous turbulence within a single-cylinder optical engine. Measurements are performed during the intake and mid-compression stroke at 800 and 1500 RPM. TPIV facilitates the evaluation of spatially resolved Reynolds stress tensor (RST) distributions, anisotropic Reynolds stress invariants, and instantaneous turbulent vortical structures. The RST analysis describes distributions of individual velocity fluctuation components that arise from unsteady turbulent flow behavior as well as cycle-to-cycle variability (CCV). A conditional analysis, for which instantaneous PIV images are sampled by their tumble center location, reveals that CCV and turbulence have similar contributions to RST distributions at the mean tumble center, but turbulence is dominant in regions peripheral to the tumble center. Analysis of the anisotropic Reynolds stress invariants reveals the spatial distribution of axisymmetric expansion, axisymmetric contraction, and 3D isotropy within the cylinder. Findings indicate that the mid-compression flow exhibits a higher tendency toward 3D isotropy than the intake flow. A novel post-processing algorithm is utilized to classify the geometry of instantaneous turbulent vortical structures and evaluate their frequency of occurrence within the cylinder. Findings are coupled with statistical theory quantities to provide a comprehensive understanding of the distribution of turbulent velocity components, the distribution of anisotropic states of turbulence, and compare the turbulent vortical flow distribution that is theoretically expected to what is experimentally observed. The analyses reveal requisites of important turbulent flow quantities and discern their sensitivity to the local flow topography and engine operation.

42 ENGINEERING↗