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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

STEPS: A Portable Numerical Simulation Toolkit for Electrical Power System Dynamic Studies

Numerical simulation is the key technique for large scale power system analysis. Redistribution of global renewable power via international interconnections requires new simulation tools to study the interconnected systems with different nominal frequencies as a whole. In this paper we introduce an open source simulation toolkit for electrical power systems (STEPS) which is hosted at Github. Its kernel is coded in C++ with major functions of power flow and electro-mechanical dynamic simulation. Flexible options are provided and configurable to improve power flow solution and dynamic simulation. Common devices and models are supported in STEPS for AC/DC hybrid system studies. Studies of interconnected systems with different nominal frequencies is supported in STEPS for research of international interconnection. Application program interfaces are provided and wrapped with Python to enable high-level interfaces for general applications. STEPS is thread safe and parallel computation is supported in both kernel and script levels to accelerate simulation. It is portable and works on Windows and GNU/Linux platforms. Cases from small to large scale systems are thoroughly tested to validate the toolkit with commercial packages as benchmarks.

42 ENGINEERING↗
NASA NTRS1986

On the solution of integral equations with a generalized cauchy kernel

In this paper a certain class of singular integral equations that may arise from the mixed boundary value problems in nonhomogeneous materials is considered. The distinguishing feature of these equations is that in addition to the Cauchy singularity, the kernels contain terms that are singular only at the end points. In the form of the singular integral equations adopted, the density function is a potential or a displacement and consequently the kernel has strong singularities of the form (t-x) sup-2, x sup n-2 (t+x) sup n, (n or = 2, 0x,tb). The complex function theory is used to determine the fundamental function of the problem for the general case and a simple numerical technique is described to solve the integral equation. Two examples from the theory of elasticity are then considered to show the application of the technique.

Kaya, A. C.↗
DOE OSTI2022

ASAP: Automatic Synthesis of Area-Efficient and Precision-Aware CGRAs

Coarse-grained reconfigurable accelerators (CGRAs) are a promising accelerator design choice that strikes a balance between performance and adaptability to different computing patterns across various applications domains. Designing a CGRA for a specific application domain involves enormous software/hardware engineering effort. Recent research works explore loop transformations, functional unit types, network topology, and memory size to identify optimal CGRA designs given a set of kernels from a specific application do- main. Unfortunately, the impact of functional units with different precision support has rarely been investigated. To address this gap, we propose ASAP – a hardware/software co-design framework that automatically identifies and synthesizes optimal precision-aware CGRA for a set of applications of interest. Our evaluation shows that ASAP generates specialized designs 3.2×, 4.21×, and 5.8× more efficient (in terms of performance per unit of energy or area) than non-specialized homogeneous CGRAs, for the scientific computing, embedded, and edge machine learning domains, respectively, with limited accuracy loss. Moreover, ASAP provides more efficient designs than other state-of-the-art synthesis frameworks for specialized CGRAs.

artificial intelligence↗
DOE OSTI2024

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations

Here we extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well as frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Predicting impurity spectral functions using machine learning

The Anderson Impurity Model (AIM) is a canonical model of quantum many-body physics. Here we investigate whether machine learning models, both neural networks (NN) and kernel ridge regression (KRR), can accurately predict the AIM spectral function in all of its regimes, from empty orbital, to mixed valence, to Kondo. To tackle this question, we construct two large spectral databases containing approximately 410 000 and 600 000 spectral functions of the single-channel impurity problem. We show that the NN models can accurately predict the AIM spectral function in all of its regimes, with pointwise mean absolute errors down to 0.003 in normalized units. We find that the trained NN models outperform models based on KRR and enjoy a speedup on the order of 10 5 over traditional AIM solvers. Finally, the required size of the training set of our model can be significantly reduced using farthest point sampling in the AIM parameter space, which is important for generalizing our method to more complicated multichannel impurity problems of relevance to predicting the properties of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

CSPlib - A Software Toolkit for the Analysis of Dynamical Systems and Chemical Kinetic Models

CSPlib is an open source software library for analyzing general ordinary differential equation (ODE) systems and detailed chemical kinetic ODE systems. It relies on the computational singular perturbation (CSP) method for the analysis of these systems. The software provides support for: General ODE models (gODE model class) for computing source terms and Jacobians for a generic ODE system; TChem model (ChemElemODETChem model class) for computing source term, Jacobian, other necessary chemical reaction data, as well as the rates of progress for a homogenous batch reactor using an elementary step detailed chemical kinetic reaction mechanism. This class relies on the TChem [2] library; A set of functions to compute essential elements of CSP analysis (Kernel class). This includes computations of the eigensolution of the Jacobian matrix, CSP basis vectors and co-vectors, time scales (reciprocals of the magnitudes of the Jacobian eigenvalues), mode amplitudes, CSP pointers, and the number of exhausted modes. This class relies on the Tines library; A set of functions to compute the eigensolution of the Jacobian matrix using Tines library GPU eigensolver; A set of functions to compute CSP indices (Index Class). This includes participation indices and both slow and fast importance indices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Fundamental Operator-Valued Functions of Singular Integrodifferential Operators in Banach Spaces

In this paper, using methods of the theory of generalized functions in Banach spaces, we examine the Cauchy problem for an abstract integrodifferential equation of a specific type. Under the assumption that there exist the complete Jordan structure of the differential part of the equation and the order of the zero of the kernel of the integral part, the fundamental operator-valued function (the fundamental solution) is constructed for the corresponding integrodifferential operator, which is used for further investigation of the problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Codebase release 0.1 for infstat

We propose an intuitive, machine-learning approach to multiparameter inference, dubbed the InferoStatic Networks (ISN) method, to model the score and likelihood ratio estimators in cases when the probability density can be sampled but not computed directly. The ISN uses a backend neural network that models a scalar function called the inferostatic potential \varphi φ . In addition, we introduce new strategies, respectively called Kernel Score Estimation (KSE) and Kernel Likelihood Ratio Estimation (KLRE), to learn the score and the likelihood ratio functions from simulated data. We illustrate the new techniques with some toy examples and compare to existing approaches in the literature. We mention en passant some new loss functions that optimally incorporate latent information from simulations into the training procedure.

Kong, Kyoungchul↗
DOE OSTI2019

GenASiS Basics: Object-oriented utilitarian functionality for large-scale physics simulations (Version 3)

GenASiS Basics provides Fortran 2003 classes furnishing extensible object-oriented utilitarian functionality for large-scale physics simulations on distributed memory supercomputers. This functionality includes physical units and constants; display to the screen or standard output device; message passing; I/O to disk; and runtime parameter management and usage statistics. This revision – Version 3 of Basics – includes a significant name change, some minor additions to functionality, and a major addition to functionality: infrastructure facilitating the offloading of computational kernels to devices such as GPUs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

THERMAL-GRAVITATIONAL WIND EQUATION FOR THE WIND-INDUCED GRAVITATIONAL SIGNATURE OF GIANT GASEOUS PLANETS: MATHEMATICAL DERIVATION, NUMERICAL METHOD, AND ILLUSTRATIVE SOLUTIONS

The standard thermal wind equation (TWE) relating the vertical shear of a flow to the horizontal density gradient in an atmosphere has been used to calculate the external gravitational signature produced by zonal winds in the interiors of giant gaseous planets. We show, however, that in this application the TWE needs to be generalized to account for an associated gravitational perturbation. We refer to the generalized equation as the thermal-gravitational wind equation (TGWE). The generalized equation represents a two-dimensional kernel integral equation with the Green’s function in its integrand and is hence much more difficult to solve than the standard TWE. We develop an extended spectral method for solving the TGWE in spherical geometry. We then apply the method to a generic gaseous Jupiter-like object with idealized zonal winds. We demonstrate that solutions of the TGWE are substantially different from those of the standard TWE. We conclude that the TGWE must be used to estimate the gravitational signature of zonal winds in giant gaseous planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Numerical eigen-spectrum slicing, accurate orthogonal eigen-basis, and mixed-precision eigenvalue refinement using OpenMP data-dependent tasks and accelerator offload

Performing a variety of numerical computations efficiently and, at the same time, in a portable fashion requires both an overarching design followed by a number of implementation strategies. All of these are exemplified below as we present transitioning the PLASMA numerical library from relying on dependence-driven large tasks to achieving utilization of fine grain tasking and offload to hardware accelerators while keeping its core dependence sets: OpenMP source code pragmas and runtime for most system-level functionality and basic low-level numerical kernels provided directly by hardware vendors or open source projects with vendor contributions. We also present new algorithmic methods and their efficient parallel implementations including fine grained tasking for eigen-spectrum slicing and offload for mixed-precision eigenvalue refinement. We provide performance, scaling, and numerical results showing sizable gains over the available solutions from either the open source and vendor-provided packages.

Luszczek, Piotr↗
DOE OSTI2016

Partially Collapsed Gibbs Samplers for Linear Inverse Problems and Applications to X-ray Imaging

Deblurring is one of the most common linear inverse problems in imaging, and most methods for deblurring an image assume that the convolution kernel, the so-called point spread function (PSF), is known or attempt to reconstruct the PSF simultaneously with the image. For many experimental imaging systems, like high energy X-ray radiography systems, the PSF must be computed from calibration imagery. The associated inverse problem is large-scale, so, in order to compute meaningful uncertainties with the reconstruction, it is common to use hierarchical Bayesian models and Markov chain Monte Carlo methods for sampling from the posterior. Classical Gibbs samplers can suffer from long autocorrelation lengths in the Markov chain when the reconstructed quantity in the inverse problem is finely discretized, resulting in poor computational efficiency of the Markov chain. In this work we present partially collapsed Gibbs samplers for linear inverse problems that greatly decrease correlations in the Markov chain, thus increasing the computational efficiency of the algorithms, and we present the results of the enhanced samplers on the problem of reconstructing the point spread function for an X-ray imaging system at the U.S. Department of Energy's Nevada National Security Site.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Bottomonium properties in the quark-gluon plasma from a lattice-QCD informed 𝑇-matrix approach

Recent computations of bottomonium correlation functions with extended sources in lattice-discretized quantum chromodynamics (lQCD) provide new insights into heavy-quark dynamics at distance scales which are of the order of the inverse temperature. We analyze these results employing the thermodynamic 𝑇-matrix framework, in a continued effort to interpret lQCD data for quarkonium correlation functions in a nonperturbative and self-consistently solved quantum-many-body approach to a strongly coupled quark-gluon plasma (QGP). Its key inputs are the in-medium driving kernel (potential) of the scattering equation and an interference function which implements 3-body effects in the quarkonium coupling to the thermal medium. A simultaneous description of lQCD results for the bottomonium correlators with extended operators and the previously analyzed Wilson line correlators only requires minor refinements of the potential but calls for stronger interference effects at larger separation of the bottom quark and antiquark. We then analyze the poles of the self-consistent 𝑇 matrices on the real axis to assess the survival of the various bound states. Here, we estimate the pertinent temperatures where the poles disappear for the various bottomonium states and discuss the relation to the corresponding peaks in the bottomonium spectral functions. We also recalculate the spatial diffusion coefficient of the QGP and find it to be similar to that in our previous study.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1989

The structure of the clouds distributed operating system

A novel system architecture, based on the object model, is the central structuring concept used in the Clouds distributed operating system. This architecture makes Clouds attractive over a wide class of machines and environments. Clouds is a native operating system, designed and implemented at Georgia Tech. and runs on a set of generated purpose computers connected via a local area network. The system architecture of Clouds is composed of a system-wide global set of persistent (long-lived) virtual address spaces, called objects that contain persistent data and code. The object concept is implemented at the operating system level, thus presenting a single level storage view to the user. Lightweight treads carry computational activity through the code stored in the objects. The persistent objects and threads gives rise to a programming environment composed of shared permanent memory, dispensing with the need for hardware-derived concepts such as the file systems and message systems. Though the hardware may be distributed and may have disks and networks, the Clouds provides the applications with a logically centralized system, based on a shared, structured, single level store. The current design of Clouds uses a minimalist philosophy with respect to both the kernel and the operating system. That is, the kernel and the operating system support a bare minimum of functionality. Clouds also adheres to the concept of separation of policy and mechanism. Most low-level operating system services are implemented above the kernel and most high level services are implemented at the user level. From the measured performance of using the kernel mechanisms, we are able to demonstrate that efficient implementations are feasible for the object model on commercially available hardware. Clouds provides a rich environment for conducting research in distributed systems. Some of the topics addressed in this paper include distributed programming environments, consistency of persistent data and fault-tolerance.

Dasgupta, Partha↗
DOE OSTI2019

On the calculation of parton distributions from Lattice QCD

A new method for calculating parton distribution functions from lattice QCD is implemented and studied. Lattice QCD calculable matrix elements with space-like separated fields have an analogous operator product expansion to experimental scattering cross sections and thus these matrix elements are known as “Good Lattice Cross Sections”. Using the colinear factorization approach, a Good Lattice Cross Section can be factorized to the short distance matching kernels that are computed in perturbation theory and the non-perturbative parton distribution functions. As a result, using the perturbative matching kernels and the non-perturbatively computed matrix elements, one can obtain the parton distribution functions. The nucleon and pion matrix elements are determined on a set of 2+1 flavors of clover improved quarks with heavier than physical pion mass. The determination of the parton distributions from Good Lattice Cross Sections constitutes an ill-posed inverse problem. Methods for accurate determination of parton distributions from the Good Lattice Cross Sections are studied. With the calculation of several Good Lattice Cross Sections, the determination of the parton distributions can be improved with a simultaneous analysis, similar to the global parton distribution fits to experimental cross sections.

Karpie, Joseph↗
DOE OSTI2016

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we develop a generalized framework for performing OF-DFT simulations with different variants of the electronic kinetic energy. In particular, we propose a self-consistent field (SCF) type fixed-point method for calculations involving linear-response kinetic energy functionals. In this framework, evaluation of both the electronic ground-state and forces on the nuclei are amenable to computations that scale linearly with the number of atoms. We develop a parallel implementation of this formulation using the finite-difference discretization. We demonstrate that higher-order finite-differences can achieve relatively large convergence rates with respect to mesh-size in both the energies and forces. Additionally, we establish that the fixed-point iteration converges rapidly, and that it can be further accelerated using extrapolation techniques like Anderson's mixing. We validate the accuracy of the results by comparing the energies and forces with plane-wave methods for selected examples, including the vacancy formation energy in Aluminum. Overall, the suitability of the proposed formulation for scalable high performance computing makes it an attractive choice for large-scale OF-DFT calculations consisting of thousands of atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Optimum-AIV: A planning and scheduling system for spacecraft AIV

A project undertaken for the European Space Agency (ESA) is presented. The project is developing a knowledge based software system for planning and scheduling of activities for spacecraft assembly, integration, and verification (AIV). The system extends into the monitoring of plan execution and the plan repair phase. The objectives are to develop an operational kernel of a planning, scheduling, and plan repair tool, called OPTIMUM-AIV, and to provide facilities which will allow individual projects to customize the kernel to suit its specific needs. The kernel shall consist of a set of software functionalities for assistance in initial specification of the AIV plan, in verification and generation of valid plans and schedules for the AIV activities, and in interactive monitoring and execution problem recovery for the detailed AIV plans. Embedded in OPTIMUM-AIV are external interfaces which allow integration with alternative scheduling systems and project databases. The current status of the OPTIMUM-AIV project, as of Jan. 1991, is that a further analysis of the AIV domain has taken place through interviews with satellite AIV experts, a software requirement document (SRD) for the full operational tool was approved, and an architectural design document (ADD) for the kernel excluding external interfaces is ready for review.

Arentoft, M. M.↗
DOE OSTI2016

Nonlocal energy-optimized kernel: Recovering second-order exchange in the homogeneous electron gas

In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. Further, the comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗