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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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66 records · Page 4

An Algorithmic and Software Pipeline for Very Large Scale Scientific Data Compression with Error Guarantees

Efficient data compression is becoming increasingly critical for storing scientific data because many scientific applications produce vast amounts of data. This paper presents an end-to-end algorithmic and software pipeline for data compression that guarantees both error bounds on primary data (PD) and derived data, known as Quantities of Interest (QoI).We demonstrate the effectiveness of the pipeline by compressing fusion data generated by a large-scale fusion code, XGC, which produces tens of petabytes of data in a single day. We demonstrate that the compression is conducted by setting aside computational resources known as staging nodes, and does not impact the simulation performance. For efficient parallel I/O, the pipeline uses ADIOS2, which many codes such as XGC already use for their parallel I/O. We show that our approach can compress the data by two orders of magnitude while guaranteeing high accuracy on both the PD and the QoIs. Further, the amount of resources required by compression is a few percent of the resources required by simulation while ensuring that the compression time for each stage is less than the corresponding simulation time.This pipeline consists of three main steps. The first step decomposes the data using domain decomposition into small subdomains. Each subdomain is then compressed independently to achieve a high level of parallelism. The second step uses existing techniques that guarantee error bounds on the primary data for each subdomain. The third step uses a post-processing optimization technique based on Lagrange multipliers to reduce the QoI errors for data corresponding to each subdomain. The Lagrange multipliers generated can be further quantized or truncated to increase the compression level. All of the above characteristics of our approach make it highly practical to apply on-the-fly compression while guaranteeing errors on QoIs that are critical to the scientists.

Banerjee, Tania↗

Landau quantization of multilayer graphene on a Haldane sphere

Here, we consider the problem of multilayer graphene on a Haldane sphere and determine the Landau level spectrum for this family of systems. This serves as a generalization of the Landau quantization problem of ordinary nonrelativistic Haldane sphere and spherical graphene, or Dirac-like particles on a sphere. The Hamiltonian is diagonalized in a concise algebraic fashion exploiting two mutually commuting SU(2) algebras of the problem. Additionally, using exact wave functions we demonstrate computation of Haldane pseudopotentials in the second Landau level. These exact solutions add to the current toolkits of the numerical studies on fractional quantum Hall effects in systems of graphite multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Generalizing the relativistic quantization condition to include all three-pion isospin channels

We present a generalization of the relativistic, finite-volume, three-particle quantization condition for non-identical pions in isosymmetric QCD. The resulting formalism allows one to use discrete finite-volume energies, determined using lattice QCD, to constrain scattering amplitudes for all possible values of two- and three-pion isospin. As for the case of identical pions considered previously, the result splits into two steps: the first defines a non-perturbative function with roots equal to the allowed energies, E n (L), in a given cubic volume with side-length L. This function depends on an intermediate three-body quantity, denoted K d f , 3 , which can thus be constrained from lattice QCD in- put. The second step is a set of integral equations relating K d f , 3 to the physical scattering amplitude, M 3 . Both of the key relations, En(L) ↔ K d f , 3 and K d f , 3 &#x2194;<!-- ↔ --> M 3 , are shown to be block-diagonal in the basis of definite three-pion isospin, Iπππ , so that one in fact recovers four independent relations, corresponding to Iπππ = 0, 1, 2, 3. We also provide the generalized threshold expansion of K d f , 3 for all channels, as well as parameterizations for all three-pion resonances present for Iπππ = 0 and Iπππ = 1. As an example of the utility of the generalized formalism, we present a toy implementation of the quantization condition for Iπππ = 0, focusing on the quantum numbers of the ω and h 1 resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Magnetic imaging of topological phases of matter (Final Report)

This project presents a detailed understanding of the local electronic transport in two different types of conductors. The experimental tools are a combination of local magnetic probes and electronic transport measurements. The first set of samples were superconducting microstructures that exhibited unusual transport behavior. Magnetic imaging revealed the presence of a strain field in the microstructures, which spatially modulated the superconducting properties. This strain field can be controlled through a variety of design parameters opening opportunities for a broad range of quantum materials including topological phases of matter. The second set of samples was fabricated from Cr-doped (Bi,Sb) 2 Te 3 heterostructures that exhibited the quantum anomalous Hall effect (QAHE). Magnetic imaging visualized the current flow in these devices, while simultaneous transport measurements verified that the devices exhibit the QAHE. Surprisingly, the current flowed in the interior of the sample even when exhibiting a high level of quantization.

36 MATERIALS SCIENCE↗

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗

Electric polarization in inhomogeneous crystals

In this work, we derive the charge density up to second order in spatial gradient in inhomogeneous crystals using the semiclassical coarse graining procedure based on the wave packet method. It can be recast as divergence of polarization, whose first-order contribution consists of three parts, a perturbative correction to the original Berry connection expression, a topological part that can be written as an integral of the Chern-Simons 3-form, and a previously-unknown, quadrupolelike contribution. The topological part can be related to the quantized fractional charge carried by a vortex in two-dimensional systems. We then generalize our results to the multiband case and show that the quadrupolelike contribution plays an important role, as it makes the total polarization gauge-independent. Finally, we verify our theory in several model systems.

36 MATERIALS SCIENCE↗

Analyzing Deep Learning Model Inferences for Image Classification using OpenVINO

It may be desirable to execute deep learning model inferences on an integrated GPU at the edge. While such GPUs are much less powerful than discrete GPUs, it is able to deliver higher floating-point operations per second than a CPU located on the same die. For edge devices, the benefit of moving to lower precision with minimal loss of accuracy to obtain higher performance is also attractive. Hence, we chose 14 deep learning models for image classification to evaluate their inference performance with the OpenVINO toolkit. Then, we analyzed the implementation of the fastest inference model of all the models. The experimental results are promising. Compared to the performance of full-precision (FP32) models, the speedup of the 8-bit (INT8) quantization ranges from 1.02 to 1.56 on an Intel (R) Xeon (R) 4-core CPU, and the speedup of the FP16 models ranges from 1.1 to 2 on an Intel (R) Iris (TM) Pro GPU. For the FP32 models, the GPU is on average 1.5X faster than the CPU.

CPU↗

A microscopic realization of dS$_3$

We propose a precise duality between pure de Sitter quantum gravity in 2+1 2 + 1 dimensions and a double-scaled matrix integral. This duality unfolds in two distinct aspects. First, by carefully quantizing the gravitational phase space, we arrive at a novel proposal for the quantum state of the universe at future infinity. We compute cosmological correlators of massive particles in the universe specified by this wavefunction. Integrating these correlators over the metric at future infinity yields gauge-invariant observables, which are identified with the string amplitudes of the complex Liouville string [S. Collier et al., arXiv: 2409.17246]. This establishes a direct connection between integrated cosmological correlators and the resolvents of the matrix integral dual to the complex Liouville string, thereby demonstrating one aspect of the dS _3 3 /matrix integral duality. The second aspect concerns the cosmological horizon of the dS static patch and the Gibbons-Hawking entropy it is conjectured to encode. We show that this entropy can be reproduced exactly by counting the entries of the matrix.

Collier, Scott (ORCID:0000000286476653)↗

Spatial imaging of proton via leading-twist nonskewed GPDs with basis light-front quantization

The internal image of the proton is unveiled by examining the generalized parton distributions (GPDs) at zero skewness, within the basis light-front quantized environment. Several distributions emerge when a quark is sampled with different currents depending upon the helicity arrangements of the active quark and the proton target. We investigate six of the eight leading-twist proton GPDs of the valence quarks, the helicity conserving distributions ( H , E , H ˜ ) and the helicity nonconserving ( H T , E T , H ˜ T ) distributions at skewness set to zero ( ζ = 0 ). We consider purely transverse momentum transfer and, hence, obtain results describe only the proton’s two-dimensional structure in the transverse plane. We present the Mellin moments of these distribution functions, where the first moment produces a form factor and the second Mellin moments help extract the information on partonic contributions to the hadronic angular momentum. We compare our results for the Mellin moments with those from lattice QCD and other approaches where available. We also present the GPDs in transverse position space. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

Physical Layer Security at a Point-to-Point MIMO System With 1-Bit DACs and ADCs

Low-resolution converters reduce the power consumption of wireless devices and help enable large energy-efficient arrays. In this letter, we evaluate the secrecy rate for the extreme case of 1-bit single-user multiple-input multiple-output systems following two signaling approaches. In the first method, the system uses discrete signaling. In the second, the system combines Gaussian signaling with artificial noise alongside power allocation. In the first case, we give a closed-form expression of the secrecy rate and propose an algorithm that provides near-optimal results for low signal-to-noise ratios (SNRs). Further, in the second scenario, depending on the channel state information, we suggest different precoding plans and derive a secrecy rate lower bound. At low SNR, power is allocated to the main signal. Only at high SNR is optimal power allocation effective. Moreover, knowing the eavesdropper channel greatly improves the system’s secrecy.

1-bit digital-to-analog (DAC) and analog-to-digita↗

Hydrogen Detection Strategies to Support H2@SCALE - The NREL Sensor Laboratory

Hydrogen represents a major pathway to decarbonize and stabilize the national and international energy industry and select manufacturing markets. To facilitate the development of hydrogen markets, the US Department of Energy initiated H2@Scale to bring together stakeholders to advance affordable hydrogen production, transport, storage, and utilization to increase revenue opportunities in multiple energy sectors. One major impediment to hydrogen implementation is cost. To expedite the use of hydrogen in energy and other markets, the United States announced in 2021 the Hydrogen Shot, which seeks to reduce the cost of clean hydrogen by 80% to $1 per 1 kilogram in 1 decade ("1 1 1"). As the cost of hydrogen drops, new applications will emerge that will require unique configurations of existing equipment and infrastructure, and eventually lead to advances in the generation and utilization of hydrogen. As the hydrogen economy expands, sensors and detection methods will need to adapt to changing infrastructure demands to address the primary targets of health & safety, emissions monitoring, and process control. The NREL Sensor Laboratory is playing a pivotal role in advancing the use of hydrogen sensors and detection methodologies in each of these categories to support DOE's mission for safe and efficient utilization in emerging markets. Health & safety monitors are required to ensure that operators and facilities can react to unintended hydrogen releases, either as GH2, LH2, or as a constituent of blends (e.g., natural gas or ammonia). Current detection methodologies focus on safety applications to detect near its lower flammable limit (4 vol %), and typically include point sensors in applications such as fixed or mobile detectors (e.g., personal gas monitors). Methodologies amenable for area detection include acoustic, emerging optical imaging methods, and flame detectors. Comparable detection strategies can be utilized for emissions monitoring and quantization, however few methods can simultaneously cover both low (emissions) and high (health & safety) levels. Deployment of emission level detectors will be required to 1) reduce product loss through small but potentially significant leaks from an environmental or cost perspective, 2) reduce downtime of high demand systems by early identification of eminent system failures (leaks through pump or compressor seals indicative of impending failure), and 3) address potential emission monitoring requirements that may be set by regulating bodies. The first two points should be adopted by industry to reduce the cost-of-goods-sold. The third main category for hydrogen detection relates to process control and may be advantageous for many existing applications. Two main applications are emerging. For example, the purity requirements for hydrogen that is dispensed from refueling systems for hydrogen fuel cell electric vehicles (FCEV) is rigorously regulated by the Standard SAE J2719, which prescribes maximum allowable levels of multiple impurities in the hydrogen fuel and must be verified by a regulatory body. Hydrogen contaminant detectors (HCD) integrated to the fueling station can assure this compliance. HCDs must be able operate in 100% H2 backgrounds and be able to distinguish between multiple contaminants at low ppm to low ppb levels. Secondly, as a strategy to decarbonize the natural gas grid, there are proposals to blend hydrogen with natural gas. This blending will affect transport applications (pipeline infrastructure), stationary combustion systems (turbines), and consumer and commercial appliances. In the short-term, hydrogen levels up to 20% are proposed. Variations in the hydrogen level can have dramatic impact on the combustion process and on the potential response of safety sensors. These mixtures may be regulated so that the concentration at a delivery point must be monitored with high precision. However, routine maintenance may introduce background gases such as ambient air (with water) or maintenance gases (introduced with welding processes or adhesive outgassing.) Therefore, the detection methodology must be robust enough to recover or respond to various contaminants. Several reviews can be found in literature addressing sensing and detection technologies, including their limitations and applications. However, for most applications, limitations can be alleviated by combining various detection techniques either through system integration or implementation of machine learning methods (artificial intelligence). In this presentation, we will discuss several applications, highlight their current approach for hydrogen detection, and suggest detection strategies to supplement their limitations.

ENERGY STORAGE,HYDROGEN↗

BinaryCIF and CIFTools—Lightweight, efficient and extensible macromolecular data management

3D macromolecular structural data is growing ever more complex and plentiful in the wake of substantive advances in experimental and computational structure determination methods including macromolecular crystallography, cryo-electron microscopy, and integrative methods. Efficient means of working with 3D macromolecular structural data for archiving, analyses, and visualization are central to facilitating interoperability and reusability in compliance with the FAIR Principles. We address two challenges posed by growth in data size and complexity. First, data size is reduced by bespoke compression techniques. Second, complexity is managed through improved software tooling and fully leveraging available data dictionary schemas. To this end, we introduce BinaryCIF, a serialization of Crystallographic Information File (CIF) format files that maintains full compatibility to related data schemas, such as PDBx/mmCIF, while reducing file sizes by more than a factor of two versus gzip compressed CIF files. Moreover, for the largest structures, BinaryCIF provides even better compression—factor ten and four versus CIF files and gzipped CIF files, respectively. Herein, we describe CIFTools, a set of libraries in Java and TypeScript for generic and typed handling of CIF and BinaryCIF files. Together, BinaryCIF and CIFTools enable lightweight, efficient, and extensible handling of 3D macromolecular structural data.

59 BASIC BIOLOGICAL SCIENCES↗