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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

TAMM: Tensor algebra for many-body methods

Tensor algebra operations such as contractions in computational chemistry consume a significant fraction of the computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic structure theory has motivated the development of multiple tensor algebra frameworks targeting heterogeneous computing platforms. In this paper, we present Tensor Algebra for Many-body Methods (TAMM), a framework for productive and performance-portable development of scalable computational chemistry methods. TAMM decouples the specification of the computation from the execution of these operations on available high-performance computing systems. With this design choice, the scientific application developers (domain scientists) can focus on the algorithmic requirements using the tensor algebra interface provided by TAMM, whereas high-performance computing developers can direct their attention to various optimizations on the underlying constructs, such as efficient data distribution, optimized scheduling algorithms, and efficient use of intra-node resources (e.g., graphics processing units). The modular structure of TAMM allows it to support different hardware architectures and incorporate new algorithmic advances. We describe the TAMM framework and our approach to the sustainable development of scalable ground- and excited-state electronic structure methods. We present case studies highlighting the ease of use, including the performance and productivity gains compared to other frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Threshold photoproduction of 𝐽/Ψ off light nuclei

Here, we analyze threshold photoproduction of heavy mesons off a deuteron and helium-4, using the QCD factorization method. Assuming large skewness, the production amplitude is dominated by the leading twist-2 gluonic energy-momentum tensor. We use our recent results for the gluonic gravitational form factors of light nuclei in the impulse approximation, to estimate the differential cross sections for 𝐽/Ψ production off a deuteron and helium-4 at current electron facilities.

few-body systems↗
DOE OSTI2020

Quantum Fourier transform revisited

Summary The fast Fourier transform (FFT) is one of the most successful numerical algorithms of the 20th century and has found numerous applications in many branches of computational science and engineering. The FFT algorithm can be derived from a particular matrix decomposition of the discrete Fourier transform (DFT) matrix. In this paper, we show that the quantum Fourier transform (QFT) can be derived by further decomposing the diagonal factors of the FFT matrix decomposition into products of matrices with Kronecker product structure. We analyze the implication of this Kronecker product structure on the discrete Fourier transform of rank‐1 tensors on a classical computer. We also explain why such a structure can take advantage of an important quantum computer feature that enables the QFT algorithm to attain an exponential speedup on a quantum computer over the FFT algorithm on a classical computer. Further, the connection between the matrix decomposition of the DFT matrix and a quantum circuit is made. We also discuss a natural extension of a radix‐2 QFT decomposition to a radix‐ d QFT decomposition. No prior knowledge of quantum computing is required to understand what is presented in this paper. Yet, we believe this paper may help readers to gain some rudimentary understanding of the nature of quantum computing from a matrix computation point of view.

Camps, Daan↗
DOE OSTI2020

Tensor factorization for elucidating mechanisms of piezoresponse relaxation via dynamic Piezoresponse Force Spectroscopy

Spatially resolved time and voltage-dependent polarization dynamics in PbTiO 3 thin films is explored using dynamic piezoresponse force microscopy (D-PFM) in conjunction with interferometric displacement sensing. This approach gives rise to 4D data sets containing information on bias-dependent relaxation dynamics at each spatial location without long-range electrostatic artifacts. To interpret these data sets in the absence of defined physical models, we employ a non-negative tensor factorization method which clearly presents the data as a product of simple behaviors allowing for direct physics interpretation. Correspondingly, we perform phase-field modeling finding the existence of ‘hard’ and ‘soft’ domain wall edges. This approach can be extended to other multidimensional spectroscopies for which even exploratory data analysis leads to unsatisfactory results due to many components in the decomposition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time-dependent variational principle for mixed matrix product states in the thermodynamic limit

Here, we describe a time evolution algorithm for quantum spin chains whose Hamiltonians are composed of an infinite uniform left and right bulk part, and an arbitrary finite region in between. The left and right bulk parts are allowed to be different from each other. The algorithm is based on the time-dependent variational principle (TDVP) of matrix product states. It is inversion-free and very simple to adapt from an existing TDVP code for finite systems. The importance of working in the projective Hilbert space is highlighted. We study the quantum Ising model as a benchmark and an illustrative example. The spread of information after a local quench is studied in both the ballistic and the diffusive case. We also offer a derivation of TDVP directly from symplectic geometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dissecting Tensor Cores via Microbenchmarks: Latency, Throughput and Numeric Behaviors

Tensor Cores have been an important unit to accelerate Fused Matrix Multiplication Accumulation (MMA) in all NVIDIA GPUs since Volta Architecture. To program Tensor Cores, users have to use either legacy wmma APIs or current mma APIs. Legacy wmma APIs are more easy-to-use but can only exploit limited features and power of Tensor Cores. Specifically, wmma APIs support fewer operand shapes and can not leverage the new sparse matrix multiplication feature of the newest Ampere Tensor Cores. However, the performance of current programming interface has not been well explored. Furthermore, the computation numeric behaviors of low-precision floating points (TF32, BF16, and FP16) supported by the newest Ampere Tensor Cores are also mysterious. In this paper, we explore the throughput and latency of current programming APIs. Further, we intuitively study the numeric behaviors of Tensor Cores MMA and profile the intermediate operations including multiplication, addition of inner product, and accumulation. All codes used in this work can be found in https://github.com/sunlex0717/DissectingTensorCores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Detecting Reactive Products in Carbon Capture Polymers with Chemical Shift Anisotropy and Machine Learning

Aminopolymers are attractive sorbents for CO 2 direct air capture applications due to their high density of amine groups, which can readily react with atmospheric levels of CO 2 to form chemisorbed species. The identity of these chemisorbed species and the functional groups that form upon oxidative degradation depends on both material properties and processing conditions, forming a variety of carbonyl-type sites such as ammonium carbamates, bicarbonates, carbonates, carbamic acids, ureas, and amides. 13 C solid-state nuclear magnetic resonance (NMR) is often used to help elucidate the identity of these reacted species, but it is challenging due to the narrow chemical shift range of carbonyl sites. Herein, we demonstrate the application of a two-dimensional (2D) chemical shift anisotropy (CSA) recoupling pulse sequence (ROCSA) to obtain CSA tensor values at each isotropic chemical shift, overcoming limitations of isotropic peak resolution. CSA tensor values describe the local chemical environment and can readily differentiate between the chemisorbed and degradation products. To aid identification, we also developed a k-nearest neighbor (kNN) classification model to distinguish the functional groups via their CSA tensor parameters. This methodology was demonstrated on poly(ethylenimine) in γ-Al 2 O 3 exposed to CO 2 and showed that the chemisorbed products are ammonium carbamate and a mixed carbamate–carbamic acid species. The sample was analyzed again after desorption at 100 °C inducing mild degradation, and the remaining products were strongly bound carbamate and urea species. In conclusion, the combination of 2D CSA measurements coupled with a kNN classification model enhances the ability to accurately identify chemisorbed or degradation products in complex carbon capture materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Beyond-classical computation in quantum simulation

Quantum computers hold the promise of solving certain problems that lie beyond the reach of conventional computers. However, establishing this capability, especially for impactful and meaningful problems, remains a central challenge. Here, we show that superconducting quantum annealing processors can rapidly generate samples in close agreement with solutions of the Schrödinger equation. We demonstrate area-law scaling of entanglement in the model quench dynamics of two-, three-, and infinite-dimensional spin glasses, supporting the observed stretched-exponential scaling of effort for matrix-product-state approaches. We show that several leading approximate methods based on tensor networks and neural networks cannot achieve the same accuracy as the quantum annealer within a reasonable time frame. Thus, quantum annealers can answer questions of practical importance that may remain out of reach for classical computation.

King, Andrew D. [D-Wave Quantum Inc., Burnaby, BC ↗
DOE OSTI2024

Correlation functions from tensor network influence functionals: The case of the spin-boson model

We investigate the application of matrix product state (MPS) representations of the influence functionals (IFs) for the calculation of real-time equilibrium correlation functions in open quantum systems. Focusing specifically on the unbiased spin-boson model, we explore the use of IF-MPSs for complex time propagation, as well as IF-MPSs for constructing correlation functions in the steady state. We examine three different IF approaches: one based on the Kadanoff–Baym contour targeting correlation functions at all times, one based on a complex contour targeting the correlation function at a single time, and a steady state formulation, which avoids imaginary or complex times, while providing access to correlation functions at all times. We show that within the IF language, the steady state formulation provides a powerful approach to evaluate equilibrium correlation functions.

Chemistry↗
DOE OSTI2026

Quantum Ising model on (2+1)-dimensional anti–de Sitter space using tensor networks

We study the quantum Ising model on (2+1)-dimensional anti-de Sitter space using matrix product states (MPS) and matrix product operators (MPOs). We explore the bulk phase diagram of the theory on regular tessellations of hyperbolic space with coordination number seven and find disordered and ordered phases separated by a phase transition. We find that the boundary-boundary spin correlation function exhibits power law scaling deep in the disordered phase of the Ising model consistent with holography. At the critical point, we find the boundary entanglement entropy scales logarithmically with subsystem size but away from this, we see a linear scaling. In comparison, the full system exhibits a volume law scaling, which is expected in chaotic and/or highly connected systems. We also measure out of time ordered correlators (OTOCs) to explore the scrambling behavior of the theory.

Quantum spin models↗
DOE OSTI2025

Frontal Slice Approaches for Tensor Linear Systems

Inspired by the row and column action methods for solving large-scale linear systems, in this work, we explore the use of frontal slices for solving tensor linear systems. In particular, this paper presents a novel approach for using frontal slices of a tensor $\mathcal{A}$ to solve tensor linear systems $\mathcal{A} ∗\mathcal{X} = \mathcal{B}$ where ∗ denotes the $t$-product. In addition, we consider variations of this method, including cyclic, block, and randomized approaches, each designed to optimize performance in different operational contexts. Our primary contribution lies in the development and convergence analysis of these methods. Experimental results on synthetically generated and real-world data, including applications such as image and video deblurring, demonstrate the efficacy of our proposed approaches and validate our theoretical findings.

Luo, Hengrui↗
DOE OSTI2024

Proton’s gluon GPDs at large skewness and gravitational form factors from near threshold heavy quarkonium photoproduction

We study the exclusive near threshold photoproduction of heavy quarkonium in the framework of the generalized parton distribution (GPD) factorization, taking the 𝐽/𝜓 production as an example. Because of the threshold kinematics, the Compton-like amplitudes are related to gluon GPDs at large skewness 𝜉, distinct from the common kinematics in asymptotic high energy where the skewness is typically small. We discuss the nature of large-𝜉 expansion of these amplitudes in terms of the moments of gluon GPDs in the large-𝜉 limit. Based on that, we propose several ways to extract the first few moments of the gluon GPDs from these amplitudes, with the leading ones corresponding to the gluonic gravitational or energy-momentum tensor form factors (GFFs). We apply these methods to analyze the recent near threshold 𝐽/𝜓 production measurements by the 𝐽/𝜓 007 experiment and GlueX Collaboration and find that the 𝜉 scaling of the measured differential cross sections is consistent with the asymptotic behavior. However, the current data are not accurate enough yet for a complete determination of the gluonic GFFs, and therefore we consider some prospects for better extractions in the future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Quantum dynamics of cosmological particle production: interacting quantum field theories with matrix product states

Understanding real-time dynamics of interacting quantum fields in curved space-time remains a major theoretical challenge. We employ tensor network methods to study such dynamics using interacting scalar and gauge theories in 1+1 spacetime dimensions, subject to a quench modeling a homogeneously expanding gravitational background. The models considered are the scalar λϕ 4 theory and the Schwinger model, i.e. a Dirac fermion coupled to a U(1) gauge field which is equivalent via bosonization to a scalar field with a cosine self-interaction. In the free scalar limit, both theories reproduce known analytical results, providing a nontrivial numerical validation of bosonization in curved spacetime for the Schwinger model. Our central finding is that self-interactions lead to a suppression of gravitational particle production compared to the free-field case, as evidenced by two-point functions and the spectra of produced particles. We further examine the behavior of entanglement generation and find that interactions suppress entanglement growth in the λϕ 4 theory, while in the Schwinger model, the interplay between suppressed particle production and enhanced inter-particle correlations leads to more complex entanglement behavior. Our results pave the way for further explorations of nonperturbative quantum real-time dynamics of interacting scalar and gauge theories in arbitrary gravitational backgrounds.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Updated QCD global analysis of single transverse-spin asymmetries: Extracting $\tilde{H}$, and the role of the Soffer bound and lattice QCD

Here, we present an update to the QCD global analysis of single transverse-spin asymmetries presented in [J. Cammarota et al. (Jefferson Lab Angular Momentum Collaboration), Phys. Rev. D 102, 054002 (2020).] (JAM3D-20). JAM3D-20 simultaneously included transverse momentum dependent and collinear twist-3 observables, both of which are sensitive to quark-gluon-quark correlations in hadrons. In this study we extract for the first time the twist-3 chiral odd fragmentation function $\tilde{H}$ by incorporating the sin φ s modulation data from semi-inclusive deep-inelastic scattering along with its contribution to the single transverse-spin asymmetry in pion production from proton-proton collisions. We also explore the impact of lattice QCD tensor charge calculations and the Soffer bound on our global analysis. We find that both constraints can be accommodated within our results, with $\tilde{H}$ playing a key role in maintaining agreement with the data from proton-proton collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Constraining Axion Inflation with Gravitational Waves across 29 Decades in Frequency

We demonstrate that gravitational waves generated by efficient gauge preheating after axion inflation generically contribute significantly to the effective number of relativistic degrees of freedom $N_{\text{eff}}$. In this work we show that, with existing Planck limits, gravitational waves from preheating already place the strongest constraints on the inflaton’s possible axial coupling to Abelian gauge fields. We demonstrate that gauge preheating can completely reheat the Universe regardless of the inflationary potential. Further, we quantify the variation of the efficiency of gravitational wave production from model to model and show that it is correlated with the tensor-to-scalar ratio. In particular, when combined with constraints on models whose tensor-to-scalar ratios would be detected by next-generation cosmic microwave background experiments, $\textit{r}$ ≳ 10 –3 , constraints from $N_{\text{eff}}$ will probe or rule out the entire coupling regime for which gauge preheating is efficient.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Universal Tripartite Entanglement in One-Dimensional Many-Body Systems

Motivated by conjectures in holography relating the entanglement of purification and reflected entropy to the entanglement wedge cross section, we introduce two related non-negative measures of tripartite entanglement g and h. We prove structure theorems which show that states with nonzero g or h have nontrivial tripartite entanglement. We then establish that in one dimension these tripartite entanglement measures are universal quantities that depend only on the emergent low-energy theory. For a gapped system, we argue that either g≠0 and h=0 or g=h=0, depending on whether the ground state has long-range order. For a critical system, we develop a numerical algorithm for computing g and h from a lattice model. We compute g and h for various CFTs and show that h depends only on the central charge whereas g depends on the whole operator content.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗