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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Linear Scaling Density Functional Calculations with Gaussian Orbitals

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Scuseria, Gustavo E.↗
NASA NTRS1978

An application of the square-root information filter to large scale linear interconnected systems

The paper considers the use of numerically stable square-root information filter (SRIF) algorithms to reduce the computation and storage requirements of a certain class of large-scale linear interconnected systems (multistation satellite tracking is examined as an example). The reductions are in comparison with conventional sequential covariance type formulations. To illustrate the SRIF algorithm: a 40 subsystem, 10 state problem, for example, has its storage requirements reduced by a full order of magnitude (from 84255 to 8100).

Bierman, G. J.↗
NASA NTRS1976

Decentralization, stabilization, and estimation of large-scale linear systems

In this short paper we consider three closely related aspects of large-scale systems: decentralization, stabilization, and estimation. A method is proposed to decompose a large linear system into a number of interconnected subsystems with decentralized (scalar) inputs or outputs. The procedure is preliminary to the hierarchic stabilization and estimation of linear systems and is performed on the subsystem level. A multilevel control scheme based upon the decomposition-aggregation method is developed for stabilization of input-decentralized linear systems Local linear feedback controllers are used to stabilize each decoupled subsystem, while global linear feedback controllers are utilized to minimize the coupling effect among the subsystems. Systems stabilized by the method have a tolerance to a wide class of nonlinearities in subsystem coupling and high reliability with respect to structural perturbations. The proposed output-decentralization and stabilization schemes can be used directly to construct asymptotic state estimators for large linear systems on the subsystem level. The problem of dimensionality is resolved by constructing a number of low-order estimators, thus avoiding a design of a single estimator for the overall system.

Siljak, D. D.↗
NASA NTRS1977

An application of the square root information filter to large scale linear interconnected systems

It is demonstrated that use of the square root information filter (SRIF) can reduce the storage and computation required for estimation of certain classes of large-scale interconnected systems. The SRIF uses an information array that is related to the Kalman filter covariance and estimate. The SRIF algorithm, which is optimal, is a direct application of matrix partitioning to some optimal filtering algorithms described in the literature. The SRIF algorithm is able to reduce the storage requirements of a 40-subsystem 10-state problem by a full order of magnitude.

Bierman, G. J.↗
NASA NTRS1972

On stochastic control system design methods for weakly coupled large scale linear systems.

This paper considers the problem of decentralized control of two weakly coupled linear stochastic systems, using quadratic performance indices. The basic idea is to have each controller control independently his own system, based upon noisy measurements of his own output. To compensate for the effects of weak coupling upon the resultant performance, fake white plant noise is introduced to each system. The appropriate intensity of the fake plant noise is obtained through the solution of an off-line deterministic matrix optimal control problem. The effects of this design method upon the overall coupled system performance are analyzed as a function of the degree of intersystem coupling.

Kwong, R.↗
NASA NTRS1973

Poincare-Lighthill and linear-time-scales methods for linear perturbation problems.

For a class of multidimensional linear perturbation problems of considerable significance in applications, the Poincare-Lighthill technique is shown to give first-order expansion terms which grow unbounded relative to the leading term (secular behavior), while the method of linear time scales leads to well-behaved expansion terms. A solvable example is introduced for comparison with the exact solution.

Klimas, A.↗
NASA NTRS1989

Electron acceleration by an obliquely propagating electromagnetic wave in the regime of validity of the Fokker-Planck-Kolmogorov approach

The relativistic motion of an ensemble of electrons in an intense monochromatic electromagnetic wave propagating obliquely in a uniform external magnetic field is studied. The problem is formulated from the viewpoint of Hamiltonian theory and the Fokker-Planck-Kolmogorov approach analyzed by Hizanidis (1989), leading to a one-dimensional diffusive acceleration along paths of constant zeroth-order generalized Hamiltonian. For values of the wave amplitude and the propagating angle inside the analytically predicted stochastic region, the numerical results suggest that the diffusion probes proceeds in stages. In the first stage, the electrons are accelerated to relatively high energies by sampling the first few overlapping resonances one by one. During that stage, the ensemble-average square deviation of the variable involved scales quadratically with time. During the second stage, they scale linearly with time. For much longer times, deviation from linear scaling slowly sets in.

Hizanidis, Kyriakos↗
NASA NTRS1999

What is the Best Alternative to Diagonalization of the Hamiltonian in Large Scale Semiempirical Calculations?

Recently, several linear scaling approaches have been introduced which replace the time dominating diagonalization step in semiempirical methods, enabling practical calculations to be performed, on very large molecules. This paper compares the accuracy and performance of pseudodiagonalization (PD), conjugate gradient density matrix search (CG-DMS), the Chebyshev polynomial expansion method (CEM), and purification of the density matrix (PDM) as linear scaling substitutions for diagonalization. The scaling, speed, and reliability of these methods are compared for AMI single point energy calculations on polyglycine chains (up to 20,000 atoms), water clusters (up to 12,300 atoms), and nucleic acids (up to 6300 atoms).

Daniels, Andrew D.↗
NASA NTRS2011

SAD5 Stereo Correlation Line-Striping in an FPGA

High precision SAD5 stereo computations can be performed in an FPGA (field-programmable gate array) at much higher speeds than possible in a conventional CPU (central processing unit), but this uses large amounts of FPGA resources that scale with image size. Of the two key resources in an FPGA, Slices and BRAM (block RAM), Slices scale linearly in the new algorithm with image size, and BRAM scales quadratically with image size. An approach was developed to trade latency for BRAM by sub-windowing the image vertically into overlapping strips and stitching the outputs together to create a single continuous disparity output. In stereo, the general rule of thumb is that the disparity search range must be 1/10 the image size. In the new algorithm, BRAM usage scales linearly with disparity search range and scales again linearly with line width. So a doubling of image size, say from 640 to 1,280, would in the previous design be an effective 4 of BRAM usage: 2 for line width, 2 again for disparity search range. The minimum strip size is twice the search range, and will produce an output strip width equal to the disparity search range. So assuming a disparity search range of 1/10 image width, 10 sequential runs of the minimum strip size would produce a full output image. This approach allowed the innovators to fit 1280 960 wide SAD5 stereo disparity in less than 80 BRAM, 52k Slices on a Virtex 5LX330T, 25% and 24% of resources, respectively. Using a 100-MHz clock, this build would perform stereo at 39 Hz. Of particular interest to JPL is that there is a flight qualified version of the Virtex 5: this could produce stereo results even for very large image sizes at 3 orders of magnitude faster than could be computed on the PowerPC 750 flight computer. The work covered in the report allows the stereo algorithm to run on much larger images than before, and using much less BRAM. This opens up choices for a smaller flight FPGA (which saves power and space), or for other algorithms in addition to SAD5 to be run on the same FPGA.

Villalpando, Carlos Y.↗
NASA NTRS1979

Linear ruby scale and one megabar

The accuracy and validity of certain techniques used in studying high-pressure transitions have been investigated. Experiments which place upper limits of about 20 GPa and about 50 GPa on pressures practically attainable using uniaxial supported opposed anvil devices with tungsten carbide pistons and uniaxial opposed flat anvil diamond devices, respectively, are reported. Direct static determinations of the transition pressures of GaP by two different methods are described. The values obtained indicate that the linear ruby scale increasingly overestimates the transition pressure as the pressure rises above 10 GPa. It is further shown that the use of shock-based marker materials, such as silver, as the basis of pressure measurement in X-ray diffraction studies leads to bulk moduli of cubic carbides which are in extreme disagreement with expected values.

Ruoff, A. L.↗
NASA NTRS1998

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Bates, Kevin R.↗
NASA NTRS1988

Current-driven resistive ballooning modes in axially bounded solar flare plasmas

The most unstable current-driven resistive modes of an axially bounded coronal loop are found in computer simulations to exhibit the spatial structure of ballooning modes. The observed modes are not confined to mode rational surfaces, but instead have broad radial extent. A theory assuming ballooning mode spatial structure predicts that a minimum current should be required for linear instability, and that, when the mode is unstable, the linear growth rate scales linearly with the resistivity eta below a critical resistivity, and scales as cu root of eta for larger resistivities. Both predictions are borne out by simulation results. Both theory and simulation analyses of the mode suggest that the strong radial structure of the mode near the ends of the system is the primary contributing factor to the instability of the mode. A helical current sheet is formed in the nonlinear evolution of the mode near the edge of the current channel and is accompanied by a strong radial gradient in the current and partial current reversal.

Otani, Niels F.↗
NASA NTRS2001

Precision Measurement of Large Scale Structure

The purpose of this grant was to develop and to start to apply new precision methods for measuring the power spectrum and redshift distortions from the anticipated new generation of large redshift surveys. A highlight of work completed during the award period was the application of the new methods developed by the PI to measure the real space power spectrum and redshift distortions of the IRAS PSCz survey, published in January 2000. New features of the measurement include: (1) measurement of power over an unprecedentedly broad range of scales, 4.5 decades in wavenumber, from 0.01 to 300 h/Mpc; (2) at linear scales, not one but three power spectra are measured, the galaxy-galaxy, galaxy-velocity, and velocity-velocity power spectra; (3) at linear scales each of the three power spectra is decorrelated within itself, and disentangled from the other two power spectra (the situation is analogous to disentangling scalar and tensor modes in the Cosmic Microwave Background); and (4) at nonlinear scales the measurement extracts not only the real space power spectrum, but also the full line-of-sight pairwise velocity distribution in redshift space.

Hamilton, A. J. S.↗
NASA NTRS1973

Noise levels of operational helicopters of the OH-6 type designed to meet the LOH mission

Formulas relating overall sound pressure level (OASPL) to parameters such as horsepower required, tip speed, and thrust for main and tail rotors are presented for standard and quieted helicopters. Formulas relating OASPL to engine parameters such as horsepower output and percent power turbine rpm are presented for unmuffled and muffled engines. The linear scale was used in preference to any of the weighted scales because it resulted in more consistent agreement with the test data when the SPL is expressed in the usual parameters of tip speed, thrust generated and power required. It is recognized that the linear scale does not adequately reflect hearing response, and hence is not a good absolute measure for detection by humans. However, linear OASPL is believed to be useful as a relative means of comparing noise level variations of individual components in similar helicopters with reasonably modest design changes.

Wagner, R. A.↗
NASA NTRS2024

Achieving High Efficiency in Reduced Order Modeling for Large Scale Polycrystal Plasticity Simulations

Reduced order models for the nonlinear response of heterogeneous microstructures typically require a construction (or training) stage to build the reduced order basis. In this manuscript, an efficient model construction strategy for the eigenstrain homogenization method (EHM) is presented. The proposed strategy relies on a parallel, element-by-element, conjugate gradient solver. Near linear scaling has been achieved with respect to the number of degrees of freedom used to resolve the microstructure. Linear scaling with respect to the number of pre-analyses required to construct the reduced order model (ROM) follows from the EHM formulation. Furthermore, a parallel implementation for fast evaluation of the constructed ROM has been developed using shared memory parallelization. It has been shown that for large microstructures with ≈ 10,000 grains, the total computational cost of evaluating the nonlinear response of a polycrystal could be reduced by approximately an order of magnitude using 32 cores with respect to serial ROM simulation. The present methodology has been verified using an additively manufactured polycrystalline microstructure of a nickel-based superalloy, Inconel 625. The capability of the developed framework to construct a ROM for such large microstructures, as well as the ability of the ROM to predict average and local quantities of interest has been demonstrated.

microscale↗
NASA NTRS2005

"Cosmological Parameters from Large Scale Structure"

This grant has provided primary support for graduate student Mark Neyrinck, and some support for the PI and for colleague Nick Gnedin, who helped co-supervise Neyrinck. This award had two major goals. First, to continue to develop and apply methods for measuring galaxy power spectra on large, linear scales, with a view to constraining cosmological parameters. And second, to begin try to understand galaxy clustering at smaller. nonlinear scales well enough to constrain cosmology from those scales also. Under this grant, the PI and collaborators, notably Max Tegmark. continued to improve their technology for measuring power spectra from galaxy surveys at large, linear scales. and to apply the technology to surveys as the data become available. We believe that our methods are best in the world. These measurements become the foundation from which we and other groups measure cosmological parameters.

Hamilton, A. J. S.↗