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DOE OSTI2016

Explicit high-order noncanonical symplectic algorithms for ideal two-fluid systems

Here, an explicit high-order noncanonical symplectic algorithm for ideal two-fluid systems is developed. The fluid is discretized as particles in the Lagrangian description, while the electromagnetic fields and internal energy are treated as discrete differential form fields on a fixed mesh. With the assistance of Whitney interpolating forms, this scheme preserves the gauge symmetry of the electromagnetic field, and the pressure field is naturally derived from the discrete internal energy. The whole system is solved using the Hamiltonian splitting method discovered by He et al. [Phys. Plasmas 22, 124503 (2015)], which was been successfully adopted in constructing symplectic particle-in-cell schemes. Because of its structure preserving and explicit nature, this algorithm is especially suitable for large-scale simulations for physics problems that are multi-scale and require long-term fidelity and accuracy. The algorithm is verified via two tests: studies of the dispersion relation of waves in a two-fluid plasma system and the oscillating two-stream instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

WE-EF-207-07: Dual Energy CT with One Full Scan and a Second Sparse-View Scan Using Structure Preserving Iterative Reconstruction (SPIR)

Purpose: Conventional dual energy CT (DECT) reconstructs CT and basis material images from two full-size projection datasets with different energy spectra. To relax the data requirement, we propose an iterative DECT reconstruction algorithm using one full scan and a second sparse-view scan by utilizing redundant structural information of the same object acquired at two different energies. Methods: We first reconstruct a full-scan CT image using filtered-backprojection (FBP) algorithm. The material similarities of each pixel with other pixels are calculated by an exponential function about pixel value differences. We assume that the material similarities of pixels remains in the second CT scan, although pixel values may vary. An iterative method is designed to reconstruct the second CT image from reduced projections. Under the data fidelity constraint, the algorithm minimizes the L2 norm of the difference between pixel value and its estimation, which is the average of other pixel values weighted by their similarities. The proposed algorithm, referred to as structure preserving iterative reconstruction (SPIR), is evaluated on physical phantoms. Results: On the Catphan600 phantom, SPIR-based DECT method with a second 10-view scan reduces the noise standard deviation of a full-scan FBP CT reconstruction by a factor of 4 with well-maintained spatial resolution, while iterative reconstruction using total-variation regularization (TVR) degrades the spatial resolution at the same noise level. The proposed method achieves less than 1% measurement difference on electron density map compared with the conventional two-full-scan DECT. On an anthropomorphic pediatric phantom, our method successfully reconstructs the complicated vertebra structures and decomposes bone and soft tissue. Conclusion: We develop an effective method to reduce the number of views and therefore data acquisition in DECT. We show that SPIR-based DECT using one full scan and a second 10-view scan can provide high-quality DECT images and accurate electron density maps as conventional two-full-scan DECT.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

BigNeuron: a resource to benchmark and predict performance of algorithms for automated tracing of neurons in light microscopy datasets

BigNeuron is an open community bench-testing platform with the goal of setting open standards for accurate and fast automatic neuron tracing. We gathered a diverse set of image volumes across several species that is representative of the data obtained in many neuroscience laboratories interested in neuron tracing. Here, we report generated gold standard manual annotations for a subset of the available imaging datasets and quantified tracing quality for 35 automatic tracing algorithms. The goal of generating such a hand-curated diverse dataset is to advance the development of tracing algorithms and enable generalizable benchmarking. Together with image quality features, we pooled the data in an interactive web application that enables users and developers to perform principal component analysis, t-distributed stochastic neighbor embedding, correlation and clustering, visualization of imaging and tracing data, and benchmarking of automatic tracing algorithms in user-defined data subsets. The image quality metrics explain most of the variance in the data, followed by neuromorphological features related to neuron size. Furthermore, we observed that diverse algorithms can provide complementary information to obtain accurate results and developed a method to iteratively combine methods and generate consensus reconstructions. The consensus trees obtained provide estimates of the neuron structure ground truth that typically outperform single algorithms in noisy datasets. However, specific algorithms may outperform the consensus tree strategy in specific imaging conditions. Finally, to aid users in predicting the most accurate automatic tracing results without manual annotations for comparison, we used support vector machine regression to predict reconstruction quality given an image volume and a set of automatic tracings.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Application of neural nets in structural optimization

The biological motivation for Artificial Neural Net developments is briefly discussed, and the most popular paradigm, the feedforward supervised learning net with error back propagation training algorithm, is introduced. Possible approaches for utilization in structural optimization is illustrated through simple examples. Other currently ongoing developments for application in structural mechanics are also mentioned.

Berke, Laszlo↗

DOE OSTI2025

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Towards Sheaf Theoretic Analyses for Delay Tolerant Networking

The goal of Delay Tolerant Networking (DTN) is to take a collection of heterogeneous, disparate connections between satellites, space assets, ground stations, and ground infrastructure and bring it together into a cohesive, functioning overlay network. Depending on the systems being considered, one can find links with a one-way light time exceeding minutes (and hours),periodic links which can sometimes be predicted by orbital mechanics, and restrictions based on the variety of capabilities built into these systems. These characteristics preclude traditional network models and routing techniques and have classically led to either rigid routing tables or purely probabilistic models. As the deeper underlying structures remain unknown, development of more DTN-optimized algorithms has lacked the necessary foundation. In a continuation of previous work, the goal of this paper is to identify and study these fundamental structures that exist in delay tolerant networks (DTN), with a focus on space networks. The current routing methodology has been to use contact graph routing (CGR) algorithms. CGR models a series of known contacts as a static graph. For CGR to work, this graph must be globally consistent and must have an accurate picture of the network. Because this is a globally controlled structure, there is little room for flexibility in the event of changes to the network which would naturally occur as the network grows. As a response to the desire for flexibility as the network changes, we introduced the mathematical structure known as sheaves to DTNs last year. The tag-line for sheaves is that they are a mathematically precise way of gluing local data together into unique global data. Thus, sheaves lend extra power to traditional models(and routing algorithms) by taking additional information and merging it, in as consistent a manner as possible, with the representation itself. The clearest example of how Earth-bound networks exhibit behavior that is “sheafy” is link state routers, which build a local-to-global picture of their network by gluing local information together into a global network, exactly as a sheaf would do. For routing within delay tolerant networks to truly exploit this structure, a deeper structure than a graph is required. In this paper, we develop sheaves that can work over directed graphs such as temporal flow networks, we construct a sheaf representation for Dijkstra’s algorithm, and we outline a construction for routing sheaves capable of modeling multicast scenarios. Finally, there is a section of future work suggesting follow-on research.

Robert Short↗

NASA NTRS1985

Large space structure flight experiment

The primary purpose of this work is to provide a first order feasibility analysis of a large space structure flight experiment. The feasibility issues are addressed from the control technologist's point of view. Control and system identification techniques and algorithms are evaluated with a selected experiment antenna structure through analysis and computer simulation. The required and actuator hardware is assessed and its requirements examined with respect to the current state-of-the-art. The results of this study show that a shuttle attached flight experiment is feasible with moderate advancement of current control technology. The control and identification algorithms are well understood and can be adapted to the flight computers with additional dedicated processors. Although it is necessary to select a focused flight configuration to produce quantitative results, it is believed that, in general, performance requirements and capabilities, timelines, hardware, and algorithms are sufficiently generic in nature and can be applied to other configurations.

Schwab, D. C.↗

NASA NTRS2004

Cryogenic Composite Tank Design for Next Generation Launch Technology

The structural performance of liquid hydrogen tanks made from composites is investigated. A computational method that judiciously combines structural analysis, composite mechanics, progressive fracture algorithm to evaluate damage tolerance, durability, and fatigue and fracture is described. A tank design concept is introduced and evaluated. The composite tank is internally stiffened by incorporating additional stacks of laminates along its length to alternate rows of finite elements. The robustness of the proposed design concept is assessed by damage progression analysis. Damage initiates i the composite at an internal pressure that is nearly two times the design pressure. From the point of damage initiation, the designed tank can tolerate an increase in internal pressure that is nearly three and a half times the design pressure. Low cycle fatigue analysis is also performed to determine the effect of pressurization and de-pressurization on the structural integrity of the tank. Results show that the tank can sustain at least a 100 cycles before any failure take place.

Abumen, Galib H.↗

NASA NTRS1997

Evolutionary Design of Controlled Structures

Basic physical concepts of structural delay and transmissibility are provided for simple rod and beam structures. Investigations show the sensitivity of these concepts to differing controlled-structures variables, and to rational system modeling effects. An evolutionary controls/structures design method is developed. The basis of the method is an accurate model formulation for dynamic compensator optimization and Genetic Algorithm based updating of sensor/actuator placement and structural attributes. One and three dimensional examples from the literature are used to validate the method. Frequency domain interpretation of these controlled structure systems provide physical insight as to how the objective is optimized and consequently what is important in the objective. Several disturbance rejection type controls-structures systems are optimized for a stellar interferometer spacecraft application. The interferometric designs include closed loop tracking optics. Designs are generated for differing structural aspect ratios, differing disturbance attributes, and differing sensor selections. Physical limitations in achieving performance are given in terms of average system transfer function gains and system phase loss. A spacecraft-like optical interferometry system is investigated experimentally over several different optimized controlled structures configurations. Configurations represent common and not-so-common approaches to mitigating pathlength errors induced by disturbances of two different spectra. Results show that an optimized controlled structure for low frequency broadband disturbances achieves modest performance gains over a mass equivalent regular structure, while an optimized structure for high frequency narrow band disturbances is four times better in terms of root-mean-square pathlength. These results are predictable given the nature of the physical system and the optimization design variables. Fundamental limits on controlled performance are discussed based on the measured and fit average system transfer function gains and system phase loss.

Masters, Brett P.↗

DOE OSTI2019

Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

This letter announces the Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE materials DB), the first database to include downloadable excited-state structures (S 0 , S 1 , T 1 ) and photophysical properties. Furthermore, VERDE materials DB is searchable, open-access via www.verdedb.org , and focused on light-responsive π-conjugated organic molecules with applications in green chemistry, organic solar cells, and organic redox flow batteries. It includes results of our active and past virtual screening studies; to date, more than 13 000 density functional theory (DFT) calculations have been performed on 1 500 molecules to obtain frontier molecular orbitals and photophysical properties, including excitation energies, dipole moments, and redox potentials. To improve community access, we have made VERDE materials DB available via an integration with the Materials Data Facility. We are leveraging VERDE materials DB to train machine learning algorithms to identify new materials and structure–property relationships between molecular ground- and excited-states. We present a case-study involving photoaffinity labels, including predictions of new diazirine-based photoaffinity labels anticipated to have high photostabilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Creation and Analysis of Atomic Structures for CdTe Bi-crystal Interfaces by the Grain Boundary Genie

Grain boundaries (GB) in poly-CdTe solar cells play an important role in species diffusion, segregation, defect formation, and carrier recombination. While the creation of specific high-symmetry interfaces can be straight forward, the creation of general GB structures in many material systems is difficult if periodic boundary conditions are to be enforced. Here we describe a novel algorithm and implementation to generate initial general GB structures for CdTe in an automated way, and we investigate some of these structures using density functional theory (DFT). Example structures include those with bi-crystals already fabricated for comparison, and those planning to be investigated in the future.

Buurma, Christopher↗

DOE OSTI2023

A single-tree algorithm to compute the Euclidean minimum spanning tree on GPUs

Computing the Euclidean minimum spanning tree (Emst) is a computationally demanding step of many algorithms. While work-efficient serial and multithreaded algorithms for computing Emst are known, designing an efficient GPU algorithm is challenging due to a complex branching structure, data dependencies, and load imbalances. In this paper, we propose a single-tree $Bor\mathring{u}vka$-based algorithm for computing Emst on GPUs. We use an efficient nearest neighbor algorithm and reduce the number of the required distance calculations by avoiding traversing subtrees with leaf nodes in the same component. The developed algorithms are implemented in a performance portable way using ArborX, an open-source geometric search library based on the Kokkos framework. We evaluate the proposed algorithm on various 2D and 3D datasets, show and compare it with the current state-of-the-art open-source CPU implementations. We demonstrate 4-24 × speedup over the fastest multi-threaded implementation. We prove the portability of our implementation by providing results on a variety of hardware: AMD EPYC 7763, Nvidia A100 and AMD MI250X. We show scalability of the implementation, computing Emst for 37 million 3D cosmological dataset in under a 0.5 second on a single A100 Nvidia GPU.

Prokopenko, Andrey↗

NASA NTRS1969

Towards an optimal inversion method for remote atmospheric sensing

The inference of atmospheric structure from satellite radiometric observations requires an inversion algorithm. A variety of techniques was spawned to meet these demands. One class, the nonlinear inversion methods, copes with the problem of data noise. Unlike linear techniques which require a priori data smoothing, the nonlinear method can be applied directly to raw data. The algorithm discriminates the noise input by resolving the inferences into two types of solution, associating the real roots with atmospheric structure while ascribing the imaginary roots to noise.

King, J. I. F.↗

NASA NTRS1989

Controller reduction for effective interdisciplinary design of active structures

Control problems of large aerospace structures are intrinsically interdisciplinary and require strategies which address the complete interaction between flexible structures, electromechanical actuators and sensors, and feedback control algorithms. Current research and future directions which will require an interdisciplinary team effort in dynamics, control and optimization of such structures are being surveyed. It is generally agreed that the dynamics of space structures require large scale discrete modeling, resulting in thousands of discrete unknowns. Proven control strategies, on the other hand, employ a low order controller that is based on a reduced order model of structures. Integration of such low order controllers and large scale dynamics models often leads to serious deterioration of the closed loop stability margin and even instability. To alleviate this stability deterioration while low order controllers remain effective, the following approach was investigated: (1) retain low order controllers based on reduced order models of structures as the basic control strategy; (2) introduce a compensator that will directly account for the deterioration of stability margin due to controller-structure integration; and (3) assess overall performance of the integrated control structure system by developing measures of suboptimality in the combination of (1) and (2). The benefits include: simplicity in the design of basic controllers, thus facilitating the optimization of structure control interactions; increased understanding of the roles of the compensator so as to modify the structure as well as the basic controller, if necessary, for improved performance; and adaptability to localize controllers by viewing the compensator as a systems integration filter.

Balas, Mark J.↗

NASA NTRS2008

Millimeter Wave Synthetic Aperture Imaging System with a Unique Rotary Scanning System

In recent years, millimeter wave imaging techniques, using synthetic aperture focusing and holographical approaches, have shown tremendous potential for nondestructive testing applications, involving materials and structures used in space vehicles, including the space shuttle external fuel tank spray on foam insulation and its acreage heat tiles. The ability of signals at millimeter wave frequencies (30 - 300 GHz) to easily penetrate inside of low loss dielectric materials, their relatively small wavelengths, and the possibility of detecting coherent (magnitude and phase) reflections make them suitable for high resolution synthetic aperture focused imaging the interior of such materials and structures. To accommodate imaging requirements, commonly a scanning system is employed that provides for a raster scan of the desired structure. However, most such scanners, although simple in design and construction, are inherently slow primarily due to the need to stop and start at the beginning and end of each scan line. To this end, a millimeter wave synthetic aperture focusing system including a custom-designed transceiver operating at 35 - 45 GHz (Q-band) and unique and complex rotary scanner was designed and developed. The rotary scanner is capable of scanning an area with approximately 80 cm in diameter in less than 10 minutes at step sizes of 3 mm and smaller. The transceiver is capable of producing accurate magnitude and phase of reflected signal from the structure under test. Finally, a synthetic aperture focusing algorithm was developed that translates this rotary-obtained magnitude and phase into a synthetic aperture focusing image of inspected structures. This paper presents the design of the transceiver and the rotary scanning system along with showing several images obtained with this system from various complicated structures.

Ghasr, M. T.↗

NASA NTRS2013

Functional Equivalence Acceptance Testing of FUN3D for Entry Descent and Landing Applications

The functional equivalence of the unstructured grid code FUN3D to the the structured grid code LAURA (Langley Aerothermodynamic Upwind Relaxation Algorithm) is documented for applications of interest to the Entry, Descent, and Landing (EDL) community. Examples from an existing suite of regression tests are used to demonstrate the functional equivalence, encompassing various thermochemical models and vehicle configurations. Algorithm modifications required for the node-based unstructured grid code (FUN3D) to reproduce functionality of the cell-centered structured code (LAURA) are also documented. Challenges associated with computation on tetrahedral grids versus computation on structured-grid derived hexahedral systems are discussed.

Gnoffo, Peter A.↗

DOE OSTI2025

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗

NASA NTRS2003

Cloud-Resolving Model and GPM

Over the past twenty years, rainfall retrieval algorithms have been developed to retrieve rainfall and vertical hydrometeor structures from passive microwave observations by making use of the fact that weighting functions for various frequencies peak at different levels within a rainy atmosphere. GPROF is one of two TMI rainfall algorithms. It is physically based retrieval that finds the vertical hydrometeor profile that best fits the brightness temperatures in the available passive radiometer channels. Matching is achieved using a library of hydrometeor profiles generated by cloud-resolving models (CRMs). The hydrometeor profiles have a corresponding surface precipitation rate. The algorithm retrieves the hydrometeor profiles and associated surface rainfall using a Bayesian approach that gives the estimated expected values. The ability of CRMs to produce cloud structures that are reliable and representative of observed storms is crucial for the success of GPROF. The cloud mycrophysics are one of the keys to achieving this. In addition, CRMs have been a very useful tool for GPM-algorithm developers through Cloud-Radiation Simulations (CRS), one of the nine GPM disciplinary research themes. This paper will discuss how to generate consistent and comprehensive 4D cloud datasets from an improved (i.e., in regard to bulk and multi-moment microphysics) CRM for TRMM and GPM rainfall retrieval algorithm developers. These cloud datasets include CRM-simulated clouds and cloud systems from different geographic locations in the tropics and midlatitudes. By linking the CRM with a passive microwave radiative-transfer model and using satellite and airborne data, the performance of the "cloud physics" can be assessed and in turn modified and improved. This paper will also address how to assess and improve the performance of various latent and diabatic heating algorithms and develop an algorithm to retrieve the vertical structure of apparent moistening (Q2). Considering that the GPM will produce high (temporal and spatial) resolution heating and rainfall data, these algorithms will be used to obtain the temporal and spatial distributions of surface rainfall and the associated vertical heating and moistening profiles throughout the subtropical and midlatitudes.

Tao, Wei-Kuo↗