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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Scalable measurement error mitigation via iterative bayesian unfolding

Measurement errors are a significant obstacle to achieving scalable quantum computation. To counteract systematic readout errors, researchers have developed postprocessing techniques known as measurement error mitigation methods. However, these methods face a tradeoff between scalability and returning nonnegative probabilities. In this paper, we present a solution to overcome this challenge. Our approach focuses on iterative Bayesian unfolding, a standard mitigation technique used in high-energy physics experiments, and implements it in a scalable way. We demonstrate our method on experimental Greenberger-Horne-Zeilinger state preparation on up to 127 qubits and on the Bernstein-Vazirani algorithm on up to 26 qubits. Compared to state-of-the-art methods (such as M3), our implementation guarantees valid probability distributions, returns comparable or better-mitigated results, and does so without a noticeable time and memory overhead. Published by the American Physical Society 2024

Pokharel, Bibek (ORCID:0000000342841353)↗
DOE OSTI2018

Frameworks, Algorithms, and Scalable Technologies for Mathematics (FASTMath) SciDAC Institute

The FASTMath SciDAC Institute addressed two key challenges that application scientists faced at the beginning of SciDAC-3. First, FASTMath helped them continue to improve the quality of their simulations by increasing accuracy and reliability of both their software and algorithms. Second, FASTMath helped them adapt their computations to make effective use of high-end computing facilities acquired by DOE over the past five years. This required the development of new mathematical algorithms that were appropriate for the physics problems being solved, implementations that scaled to million-way parallelism, and software that effectively leveraged both distributed memory and on-node parallelism. The Rensselaer Polytechnic Institute team’s efforts focused on the unstructured mesh technologies developed by FASTMath.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Perovskite neural trees

Trees are used by animals, humans and machines to classify information and make decisions. Natural tree structures displayed by synapses of the brain involves potentiation and depression capable of branching and is essential for survival and learning. Demonstration of such features in synthetic matter is challenging due to the need to host a complex energy landscape capable of learning, memory and electrical interrogation. We report experimental realization of tree-like conductance states at room temperature in strongly correlated perovskite nickelates by modulating proton distribution under high speed electric pulses. This demonstration represents physical realization of ultrametric trees, a concept from number theory applied to the study of spin glasses in physics that inspired early neural network theory dating almost forty years ago. We apply the tree-like memory features in spiking neural networks to demonstrate high fidelity object recognition, and in future can open new directions for neuromorphic computing and artificial intelligence.

36 MATERIALS SCIENCE↗
DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Performance Evaluation of Different Parallel Programming Models in SCALE-Shift Sequences for Criticality and Shielding Applications [Abstract]

The SCALE code system has been widely used for nuclear criticality safety, reactor physics, radiation shielding, source term generation, and inventory analyses by researchers, industry, and regulatory bodies. Although limited support for shared- and distributed-memory parallel processing was introduced via C++ threading, OpenMP, and MPI, a hybrid parallel programming model with both distributed- and shared-memory parallelism has not been fully supported in the SCALE code system.

Nuclear Criticality Safety Program (NCSP)↗
NASA NTRS1972

LSI computer fabrication - SUMC/DV.

The SUMC/DV (Space Ultrareliable Modular Computer Demonstration Vehicle), which required the design and fabrication of ten different array types, was designed, partitioned, assembled, tested, and made completely operational in less than one year. This paper describes the assembly, the physical and electrical characteristics, and the basic electrical testing procedures used on SUMC/DV. The paper includes a description of the packaging concepts, the physical assembly, the fabrication and testing of the various components including the LSI/CMOS arrays, the hierarchy of the memory complement, the clock generation and distribution scheme, additional system testing techniques, and the procedure employed in the electrical checkout of the system.

Feller, A.↗
NASA NTRS2003

GSRP/David Marshall: Fully Automated Cartesian Grid CFD Application for MDO in High Speed Flows

With the renewed interest in Cartesian gridding methodologies for the ease and speed of gridding complex geometries in addition to the simplicity of the control volumes used in the computations, it has become important to investigate ways of extending the existing Cartesian grid solver functionalities. This includes developing methods of modeling the viscous effects in order to utilize Cartesian grids solvers for accurate drag predictions and addressing the issues related to the distributed memory parallelization of Cartesian solvers. This research presents advances in two areas of interest in Cartesian grid solvers, viscous effects modeling and MPI parallelization. The development of viscous effects modeling using solely Cartesian grids has been hampered by the widely varying control volume sizes associated with the mesh refinement and the cut cells associated with the solid surface. This problem is being addressed by using physically based modeling techniques to update the state vectors of the cut cells and removing them from the finite volume integration scheme. This work is performed on a new Cartesian grid solver, NASCART-GT, with modifications to its cut cell functionality. The development of MPI parallelization addresses issues associated with utilizing Cartesian solvers on distributed memory parallel environments. This work is performed on an existing Cartesian grid solver, CART3D, with modifications to its parallelization methodology.

Source record↗
NASA NTRS2011

Technique for Solving Electrically Small to Large Structures for Broadband Applications

Fast iterative algorithms are often used for solving Method of Moments (MoM) systems, having a large number of unknowns, to determine current distribution and other parameters. The most commonly used fast methods include the fast multipole method (FMM), the precorrected fast Fourier transform (PFFT), and low-rank QR compression methods. These methods reduce the O(N) memory and time requirements to O(N log N) by compressing the dense MoM system so as to exploit the physics of Green s Function interactions. FFT-based techniques for solving such problems are efficient for spacefilling and uniform structures, but their performance substantially degrades for non-uniformly distributed structures due to the inherent need to employ a uniform global grid. FMM or QR techniques are better suited than FFT techniques; however, neither the FMM nor the QR technique can be used at all frequencies. This method has been developed to efficiently solve for a desired parameter of a system or device that can include both electrically large FMM elements, and electrically small QR elements. The system or device is set up as an oct-tree structure that can include regions of both the FMM type and the QR type. The system is enclosed with a cube at a 0- th level, splitting the cube at the 0-th level into eight child cubes. This forms cubes at a 1st level, recursively repeating the splitting process for cubes at successive levels until a desired number of levels is created. For each cube that is thus formed, neighbor lists and interaction lists are maintained. An iterative solver is then used to determine a first matrix vector product for any electrically large elements as well as a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large and small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within the predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter. The solution for the desired parameter is then presented to a user in a tangible form; for example, on a display.

Jandhyala, Vikram↗
NASA NTRS1998

I/O Parallelization for the Goddard Earth Observing System Data Assimilation System (GEOS DAS)

The National Aeronautics and Space Administration (NASA) Data Assimilation Office (DAO) at the Goddard Space Flight Center (GSFC) has developed the GEOS DAS, a data assimilation system that provides production support for NASA missions and will support NASA's Earth Observing System (EOS) in the coming years. The GEOS DAS will be used to provide background fields of meteorological quantities to EOS satellite instrument teams for use in their data algorithms as well as providing assimilated data sets for climate studies on decadal time scales. The DAO has been involved in prototyping parallel implementations of the GEOS DAS for a number of years and is now embarking on an effort to convert the production version from shared-memory parallelism to distributed-memory parallelism using the portable Message-Passing Interface (MPI). The GEOS DAS consists of two main components, an atmospheric General Circulation Model (GCM) and a Physical-space Statistical Analysis System (PSAS). The GCM operates on data that are stored on a regular grid while PSAS works with observational data that are scattered irregularly throughout the atmosphere. As a result, the two components have different data decompositions. The GCM is decomposed horizontally as a checkerboard with all vertical levels of each box existing on the same processing element(PE). The dynamical core of the GCM can also operate on a rotated grid, which requires communication-intensive grid transformations during GCM integration. PSAS groups observations on PEs in a more irregular and dynamic fashion.

Lucchesi, Rob↗
DOE OSTI2018

Mechanism of the Influence of Poly- and Nanocrystallinity on the Parameters of Pseudoelastic Deformation Curves of Alloys with the Shape Memory Effect

The influence of poly- and nanocrystallinity on the parameters of pseudoelastic deformation curves of alloys with the shape memory effect (SME) has been analyzed within the theory of diffuse martensitic transformations. The functional and quantitative dependence of the coefficient of deformation (martensitic) hardening of an alloy with the SME on the grain size d and orientational factor M, dσ/dε ~ 1/Md{sup 2}, has been obtained for the first time, taking into account the normal distribution density of grains over their orientations and the log-normal distribution density over grain sizes d. A comparison of the found dependence with the data in the literature for a nanocrystalline TiNi alloy with nanograin sizes in the range of 8–90 nm shows good consistency between the theory and experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

NESSi : The N on- E quilibrium S ystems S imulation package

The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump–probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation processes. Nonequilibrium Green’s functions are a powerful tool to study interaction effects in quantum many-particle systems out of equilibrium, and to extract physically relevant information for the interpretation of experiments. Here, we present the open-source software package NESSi (The Non-Equilibrium Systems Simulation package) which allows to perform many-body dynamics simulations based on Green’s functions on the L-shaped Kadanoff–Baym contour. NESSi contains the library libcntr which implements tools for basic operations on these nonequilibrium Green’s functions, for constructing Feynman diagrams, and for the solution of integral and integro-differential equations involving contour Green’s functions. The library employs a discretization of the Kadanoff–Baym contour into time points and a high-order implementation of integration routines. The total integrated error scales up to $\mathcal{O}(N^{-7})$, which is important since the numerical effort increases at least cubically with the simulation time. A distributed-memory parallelization over reciprocal space allows large-scale simulations of lattice systems. We provide a collection of example programs ranging from dynamics in simple two-level systems to problems relevant in contemporary condensed matter physics, including Hubbard clusters and Hubbard or Holstein lattice models. The libcntr library is the basis of a follow-up software package for nonequilibrium dynamical mean-field theory calculations based on strong-coupling perturbative impurity solvers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Distributed Quantum Computing with Photons and Atomic Memories

The promise of universal quantum computing requires scalable single- and inter-qubit control interactions. Currently, three of the leading candidate platforms for quantum computing are based on superconducting circuits, trapped ions, and neutral atom arrays. However, these systems have strong interaction with environmental and control noises that introduce decoherence of qubit states and gate operations. Alternatively, photons are well decoupled from the environment and have advantages of speed and timing for quantum computing. Photonic systems have already demonstrated capability for solving specific intractable problems like Boson sampling, but face challenges for practically scalable universal quantum computing solutions because it is extremely difficult for a single photon to “talk” to another deterministically. Here, a universal distributed quantum computing scheme based on photons and atomic-ensemble-based quantum memories is proposed. Taking the established photonic advantages, two-qubit nonlinear interaction is mediated by converting photonic qubits into quantum memory states and employing Rydberg blockade for the controlled gate operation. Spatial and temporal scalability of this scheme is demonstrated further. Furthermore, these results show photon-atom network hybrid approach can be a potential solution to universal distributed quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Open-source generation of sigma profiles: impact of quantum chemistry and solvation treatment on machine learning performance

The combination of machine learning (ML) models with chemistry-related tasks requires the description of molecular structures in a machine-readable way. The nature of these so-called molecular descriptors has a direct and major impact on the performance of ML models and remains an open problem in the field. Structural descriptors like SMILES strings or molecular graphs lack size-independence and can be memory intensive. Machine-learned descriptors can be of low dimensionality and constant size but lack physical significance and human interpretability. Sigma profiles, which are unnormalized histograms of the surface charge distributions of solvated molecules, combine physical significance with low dimensionality and size-independence, making them a suitable candidate for a universal molecular descriptor. However, their widespread adoption in ML applications requires open access to sigma profile generation, which is currently not available. This work details the development of OpenSPGen – an open-source tool for generating sigma profiles. Also presented are studies on the effect of different settings on the efficacy of the generated sigma profiles at predicting thermophysical material properties when used as inputs to a Gaussian process as a simple surrogate ML model. We find that a higher level of theory does not translate to more accurate results. We also provide further recommendations for sigma profile calculation and use in ML models.

Salih, Fathya Y. M. [University of Notre Dame, IN ↗
DOE OSTI2019

Effect of Annealing on Perpendicular Magnetic Anisotropy and Low Saturation Magnetization of MgO/Co{sub 2}FeAl/Mo Trilayer Films

In this study, we report our approach to manipulate the strength of perpendicular magnetic anisotropy (PMA) at oxide/ferromagnetic metal of Heusler alloy (HA) interface by tuning the parameter of annealing temperature. Robust PMA energy density (K{sub eff}) of ∼ 0.43 × 10{sup 6} erg/cm{sup 3} and small saturation magnetization (M{sub s}) as low as ∼ 248 emu/cm{sup 3} have been achieved for MgO/Co{sub 2}FeAl (CFA)/Mo stacks at 400 {sup ∘}C. We identify that PMA energy is thermally stable up to the maximum temperature of 400 {sup ∘}C. Effect of annealing temperature on surface morphology, grain distribution, and surface roughness of the stacks are investigated by atomic force microscopy (AFM). Further, X-ray photoelectron spectroscopy (XPS) study demonstrates that the interfacial oxidation decides the strong PMA property at MgO/Co{sub 2}FeAl interface during the annealing process. This MgO/CFA/Mo trilayer system can be a suitable candidate for the development of low-power consumption, huge-density data storage, high-thermal stability against the annealing temperature, and nonvolatile magnetic memories.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2002

Variable Order and Distributed Order Fractional Operators

Many physical processes appear to exhibit fractional order behavior that may vary with time or space. The continuum of order in the fractional calculus allows the order of the fractional operator to be considered as a variable. This paper develops the concept of variable and distributed order fractional operators. Definitions based on the Riemann-Liouville definitions are introduced and behavior of the operators is studied. Several time domain definitions that assign different arguments to the order q in the Riemann-Liouville definition are introduced. For each of these definitions various characteristics are determined. These include: time invariance of the operator, operator initialization, physical realization, linearity, operational transforms. and memory characteristics of the defining kernels. A measure (m2) for memory retentiveness of the order history is introduced. A generalized linear argument for the order q allows the concept of "tailored" variable order fractional operators whose a, memory may be chosen for a particular application. Memory retentiveness (m2) and order dynamic behavior are investigated and applications are shown. The concept of distributed order operators where the order of the time based operator depends on an additional independent (spatial) variable is also forwarded. Several definitions and their Laplace transforms are developed, analysis methods with these operators are demonstrated, and examples shown. Finally operators of multivariable and distributed order are defined in their various applications are outlined.

Lorenzo, Carl F.↗
DOE OSTI2020

Virtualized Logical Qubits: A 2.5D Architecture for Error-Corrected Quantum Computing

Current, near-term quantum devices have shown great progress in the last several years culminating recently with a demonstration of quantum supremacy. In the medium-term, however, quantum machines will need to transition to greater reliability through error correction, likely through promising techniques like surface codes which are well suited for near-term devices with limited qubit connectivity. We discover quantum memory, particularly resonant cavities with transmon qubits arranged in a 2.5D architecture, can efficiently implement surface codes with substantial hardware savings and performance/fidelity gains. Specifically, we virtualize logical qubits by storing them in layers of qubit memories connected to each transmon. Surprisingly, distributing each logical qubit across many memories has a minimal impact on fault tolerance and results in substantially more efficient operations. Our design permits fast transversal application of CNOT operations between logical qubits sharing the same physical address (same set of cavities) which are 6x faster than standard lattice surgery CNOTs. We develop a novel embedding which saves approximately 10x in transmons with another 2x savings from an additional optimization for compactness. Although qubit virtualization pays a 10x penalty in serialization, advantages in the transversal CNOT and in area efficiency result in fault-tolerance and performance comparable to conventional 2D transmon-only architectures. Our simulations show our system can achieve fault tolerance comparable to conventional two-dimensional grids while saving substantial hardware. Furthermore, our architecture can produce magic states at 1.22x the baseline rate given a fixed number of transmon qubits. Here, this is a critical benchmark for future fault-tolerant quantum computers as magic states are essential and machines will spend the majority of their resources continuously producing them. This architecture substantially reduces the hardware requirements for fault-tolerant quantum computing and puts within reach a proof-of-concept experimental demonstration of around 10 logical qubits, requiring only 11 transmons and 9 attached cavities in total.

quantum computing↗