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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

Gamble, John King↗
DOE OSTI2015

Almost sure convergence in quantum spin glasses

Recently, Keating, Linden, and Wells [Markov Processes Relat. Fields 21(3), 537-555 (2015)] showed that the density of states measure of a nearest-neighbor quantum spin glass model is approximately Gaussian when the number of particles is large. The density of states measure is the ensemble average of the empirical spectral measure of a random matrix; in this paper, we use concentration of measure and entropy techniques together with the result of Keating, Linden, and Wells to show that in fact the empirical spectral measure of such a random matrix is almost surely approximately Gaussian itself with no ensemble averaging. We also extend this result to a spherical quantum spin glass model and to the more general coupling geometries investigated by Erdős and Schröder [Math. Phys., Anal. Geom. 17(3-4), 441–464 (2014)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Improving Boundary-layer Turbulence and Cloud Processes in CAM with a Higher-order Turbulence Closure Scheme and ASR Measurement

The intermediately-prognostic higher-order turbulence closure (IPHOC) introduces a joint double-Gaussian distribution of liquid water potential temperature (θ l ), total water mixing ratio (q t ), and vertical velocity (w) to represent any skewed turbulence circulation. The distribution is inferred from the first-, second-, and third-order moments of the variables given above, and is used to diagnose cloud fraction and gridmean liquid water mixing ratio, as well as the buoyancy term and fourth-order terms in the equations describing the evolution of the second- and third-order moments. Only three third-order moments, i.e., the triple moments of θ l , q t , and w, are predicted in IPHOC.

58 GEOSCIENCES↗
NASA NTRS2018

Realistic Covariance Generation for the GPM Spacecraft

A covariance realism process for NASA's Global Precipitation Measurement (GPM) spacecraft is detailed. The GPM spacecraft is in a low earth orbit, and performs collision avoidance maneuvers few times a year. Currently GPM is below the International Space Station (ISS). So, in addition to cataloged debris objects, GPM must contend with smallsat/cubesat objects that are deployed from the ISS. Both operational scenarios require complete knowledge of the expected GPM prediction errors as a function of time. In this study, we present a method for generating realistic predicted covariance that uses linear propagation of the covariance with the addition of process noise. Further analyses are presented for the process noise ''tuning'' that generates an inflation factor based on the observed error statistics of the predictive satellite trajectories when compared to the definitive ones. Different tuning strategies are considered and compared via a Goodness-of-Fit testing for the Gaussian properties of the scaled covariance. SpaceNav's realistic covariance generation approach takes into account the contribution of predicted maneuver errors in the increased propagation uncertainty. Corresponding maneuver uncertainty is injected into the state uncertainty, and is used within the collision avoidance process to determine the collision risk for close approach events that follow a maneuver. This is a critical step in the maneuver planning process that provides the satellite operator with an accurate quantification of the collision probability for planned maneuvers. Using this information, an informed decision can be made to proceed with a maneuver if the collision risk is acceptable. This approach is validated by Monte-Carlo simulations and results are presented.

spacecraft uncertainty propagation↗
NASA NTRS2012

Finite Element Models for Electron Beam Freeform Fabrication Process

Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the computation of thermal gradient, solidification rate, and velocity (G,R,V) coupled with the use of a solidification map that should be known a priori. The second approach relies completely on computer simulation. For this purpose a criterion for the prediction of morphology was proposed, which was combined with three alternative models for the prediction of microstructure; one based on solidification kinetics, the second on phase diagram, and the third on differential scanning calorimetry data. The last was found to be the simplest and the most versatile; it can be used with multicomponent alloys and rapid solidification without any additional difficulty. For the purpose of (limited) experimental validation, finite element models developed in this effort were applied to three different shapes made of stainless steel 304 material, designed expressly for this effort with an increasing level of complexity. These finite element models require large computation time, especially when applied to deposits with multiple adjacent beads and layers. This problem can be overcome, to some extent, by the use of fast, multi-core computers. Also, due to their numerical nature coupled with the fact that solid mechanics- based models are being used to represent the material behavior in liquid and vapor phases as well, the models have some inherent approximations that become more pronounced when dealing with multi-bead and multi-layer deposits.

Chandra, Umesh↗
DOE OSTI2015

Multifractal analysis of time series generated by discrete Ito equations

In this study, we show that discrete Ito equations with short-tail Gaussian marginal distribution function generate multifractal time series. The multifractality is due to the nonlinear correlations, which are hidden in Markov processes and are generated by the interrelation between the drift and the multiplicative stochastic forces in the Ito equation. A link between the range of the generalized Hurst exponents and the mean of the squares of all averaged net forces is suggested.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

SELECTION OF BURST-LIKE TRANSIENTS AND STOCHASTIC VARIABLES USING MULTI-BAND IMAGE DIFFERENCING IN THE PAN-STARRS1 MEDIUM-DEEP SURVEY

We present a novel method for the light-curve characterization of Pan-STARRS1 Medium Deep Survey (PS1 MDS) extragalactic sources into stochastic variables (SVs) and burst-like (BL) transients, using multi-band image-differencing time-series data. We select detections in difference images associated with galaxy hosts using a star/galaxy catalog extracted from the deep PS1 MDS stacked images, and adopt a maximum a posteriori formulation to model their difference-flux time-series in four Pan-STARRS1 photometric bands g {sub P1}, r {sub P1}, i {sub P1}, and z {sub P1}. We use three deterministic light-curve models to fit BL transients; a Gaussian, a Gamma distribution, and an analytic supernova (SN) model, and one stochastic light-curve model, the Ornstein-Uhlenbeck process, in order to fit variability that is characteristic of active galactic nuclei (AGNs). We assess the quality of fit of the models band-wise and source-wise, using their estimated leave-out-one cross-validation likelihoods and corrected Akaike information criteria. We then apply a K-means clustering algorithm on these statistics, to determine the source classification in each band. The final source classification is derived as a combination of the individual filter classifications, resulting in two measures of classification quality, from the averages across the photometric filters of (1) the classifications determined from the closest K-means cluster centers, and (2) the square distances from the clustering centers in the K-means clustering spaces. For a verification set of AGNs and SNe, we show that SV and BL occupy distinct regions in the plane constituted by these measures. We use our clustering method to characterize 4361 extragalactic image difference detected sources, in the first 2.5 yr of the PS1 MDS, into 1529 BL, and 2262 SV, with a purity of 95.00% for AGNs, and 90.97% for SN based on our verification sets. We combine our light-curve classifications with their nuclear or off-nuclear host galaxy offsets, to define a robust photometric sample of 1233 AGNs and 812 SNe. With these two samples, we characterize their variability and host galaxy properties, and identify simple photometric priors that would enable their real-time identification in future wide-field synoptic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Ion Trapping Studies and Mitigation Strategies for the EIC ERL-Based Strong Hadron Cooler

An Energy Recovery Linac based strong hadron cooler was previously considered for the Electron-Ion Collider. The required electron beam parameters for variable-energy strong hadron cooling place significant constraints on ion trapping and collective effects. This paper presents initial studies of these constraints through a combination of analytical modelling and numerical simulations of ion production, trapping behaviour, and mitigation strategies. A multi-bunch tracking framework based on ELEGANT with the ionEffects module is used to simulate machine operation over millisecond time scales, corresponding to more than 3 × 10^5 electron bunches. The simulations include modelling of ionisation processes together with transverse electron–ion dynamics, allowing the evolution and accumulation of ions to be investigated. Analytical expressions based on Gaussian beam distributions are used to estimate ion trapping conditions and benchmark the simulation results. A bi-periodic bunch spacing scheme is also investigated as a possible mitigation method by detuning the ion oscillation frequency. These studies provide an initial assessment of ion trapping in the strong hadron cooler and demonstrate possible approaches for reducing beam–ion effects.

Bi, R. [Lancaster University, Cockcroft Institute]↗
NASA NTRS1977

MIDAS, prototype Multivariate Interactive Digital Analysis System for large area earth resources surveys. Volume 1: System description

A third-generation, fast, low cost, multispectral recognition system (MIDAS) able to keep pace with the large quantity and high rates of data acquisition from large regions with present and projected sensots is described. The program can process a complete ERTS frame in forty seconds and provide a color map of sixteen constituent categories in a few minutes. A principle objective of the MIDAS program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The hardware and software generated in the overall program is described. The system contains a midi-computer to control the various high speed processing elements in the data path, a preprocessor to condition data, and a classifier which implements an all digital prototype multivariate Gaussian maximum likelihood or a Bayesian decision algorithm. Sufficient software was developed to perform signature extraction, control the preprocessor, compute classifier coefficients, control the classifier operation, operate the color display and printer, and diagnose operation.

Christenson, D.↗
NASA NTRS1978

Interplanetary propagation of flare-associated energetic particles

The basic propagation process of flare-associated energetic particles in interplanetary space is studied on the basis of a model which combines a Gaussian coronal injection profile and interplanetary particle densities found by a theory of focused diffusion. The model is used to describe 30 electron and proton events which originate from the western hemisphere of the sun. A comparison of calculated and observed density profiles shows that the scattering mean free path is 0.1-0.3 AU for 4-80 MeV protons. The value is two or three times smaller for 0.5-1.1 and 3-12 MeV electrons. Thus the scattering mean free path is only slightly rigidity-dependent, contrary to that predicted by the quasi-linear theory of pitch-angle scattering. The rms width is found to be less than an hour for most proton and electron events. This width, which decreases with velocity, is not rigidity-dependent.

Ma Sung, L. S.↗
NASA NTRS1978

Radiative transfer theory for active remote sensing of half-space random media

In active remote sensing of low-loss and scattering-dominant areas, the effect of volume scattering can be modeled as a half-space random medium with lateral and vertical fluctuations. Correlation functions are assumed to be Gaussian laterally and exponential vertically. A radiative transfer theory is developed in this paper to calculate backscattering cross sections. An iteration process is used. When calculated to first order in albedo, the result gives the single-scattering effects and confirms previous work. Calculated to second order, it is found that the backscattered power exhibits depolarization effects. This important consequence is studied numerically by illustrating the backscattering cross sections as a function of incidence angles and frequencies.

Tsang, L.↗
NASA NTRS1994

Adaptive line enhancers for fast acquisition

Three adaptive line enhancer (ALE) algorithms and architectures - namely, conventional ALE, ALE with double filtering, and ALE with coherent accumulation - are investigated for fast carrier acquisition in the time domain. The advantages of these algorithms are their simplicity, flexibility, robustness, and applicability to general situations including the Earth-to-space uplink carrier acquisition and tracking of the spacecraft. In the acquisition mode, these algorithms act as bandpass filters; hence, the carrier-to-noise ratio (CNR) is improved for fast acquisition. In the tracking mode, these algorithms simply act as lowpass filters to improve signal-to-noise ratio; hence, better tracking performance is obtained. It is not necessary to have a priori knowledge of the received signal parameters, such as CNR, Doppler, and carrier sweeping rate. The implementation of these algorithms is in the time domain (as opposed to the frequency domain, such as the fast Fourier transform (FFT)). The carrier frequency estimation can be updated in real time at each time sample (as opposed to the batch processing of the FFT). The carrier frequency to be acquired can be time varying, and the noise can be non-Gaussian, nonstationary, and colored.

Yeh, H.-G.↗
NASA NTRS1995

Thermal Line Shift and Broadening of Ho(3+) in Y3AI5O12 and Lu3AIO12

The interaction between the active ion and the host lattice manifests itself in two distinct ways: the static interaction with the crystal field that causes the splitting of the free ion energy levels and the active interaction through the surrounding phonon system that produces temperature dependent characteristics in the optical spectrum of the ion (e.g. line broadening and line shift). The strength of the splitting depends heavily on the electronic configuration of the atom. The model give by McCumber and Sturge describes the thermal effects on line width and position above 77 K with Raman scattering of Debye model phonons. These processes predict a Lorentzian line shape. However, below 77 K the principal contributions are from crystal inhomogeneities that result in a Gaussian line shape. We have investigated the experimental Stark levels as well as the thermal effects on the line width and the position of trivalent holmium ions in both yttrium aluminum garnet, Y3Al5O12 (YAG) and lutetium aluminum garnet, Lu3Al5O12 (LuAG) crystals. We have compared the Stark levels of the (5)I(6) state, and the thermal line shift and broadening of an isolated transition (Z2 to X13) between the (5)I(8) and (5)I(6) stark levels in these crystals. This transition occurs in the near infrared region at approximately 1117 nm.

Snoke, Elizabeth R.↗
DOE OSTI2017

A transformed path integral approach for solution of the Fokker–Planck equation

A novel path integral (PI) based method for solution of the Fokker–Planck equation is presented. The proposed method, termed the transformed path integral (TPI) method, utilizes a new formulation for the underlying short-time propagator to perform the evolution of the probability density function (PDF) in a transformed computational domain where a more accurate representation of the PDF can be ensured. The new formulation, based on a dynamic transformation of the original state space with the statistics of the PDF as parameters, preserves the non-negativity of the PDF and incorporates short-time properties of the underlying stochastic process. New update equations for the state PDF in a transformed space and the parameters of the transformation (including mean and covariance) that better accommodate nonlinearities in drift and non-Gaussian behavior in distributions are proposed (based on properties of the SDE). Owing to the choice of transformation considered, the proposed method maps a fixed grid in transformed space to a dynamically adaptive grid in the original state space. The TPI method, in contrast to conventional methods such as Monte Carlo simulations and fixed grid approaches, is able to better represent the distributions (especially the tail information) and better address challenges in processes with large diffusion, large drift and large concentration of PDF. Additionally, in the proposed TPI method, error bounds on the probability in the computational domain can be obtained using the Chebyshev's inequality. The benefits of the TPI method over conventional methods are illustrated through simulations of linear and nonlinear drift processes in one-dimensional and multidimensional state spaces. The effects of spatial and temporal grid resolutions as well as that of the diffusion coefficient on the error in the PDF are also characterized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1984

Algorithms for solving large sparse systems of simultaneous linear equations on vector processors

Very efficient algorithms for solving large sparse systems of simultaneous linear equations have been developed for serial processing computers. These involve a reordering of matrix rows and columns in order to obtain a near triangular pattern of nonzero elements. Then an LU factorization is developed to represent the matrix inverse in terms of a sequence of elementary Gaussian eliminations, or pivots. In this paper it is shown how these algorithms are adapted for efficient implementation on vector processors. Results obtained on the CYBER 200 Model 205 are presented for a series of large test problems which show the comparative advantages of the triangularization and vector processing algorithms.

David, R. E.↗
DOE OSTI2020

Accounting for erroneous model structures in biokinetic process models

In engineering practice, model-based design requires not only a good process-based model, but also a good description of stochastic disturbances and measurement errors to learn credible parameter values from observations. However, typical methods use Gaussian error models, which often cannot describe the complex temporal patterns of residuals. Consequently, this results in overconfidence in the identified parameters and, in turn, optimistic reactor designs. Here, we assess the strengths and weaknesses of a method to statistically describe these patterns with autocorrelated error models. This method produces increased widths of the credible prediction intervals following the inclusion of the bias term, in turn leading to more conservative design choices. However, we also show that the augmented error model is not a universal tool, as its application cannot guarantee the desired reliability of the resulting wastewater reactor design.

42 ENGINEERING↗
DOE OSTI2025

Implementation of McMurchie–Davidson Algorithm for Gaussian AO Integrals Suited for SIMD Processors

We report an implementation of the McMurchie− Davidson evaluation scheme for 1- and 2-particle Gaussian AO integrals designed for processors with Single Instruction Multiple Data (SIMD) instruction sets. Like in our recent MD implementation for graphical processing units (GPUs) [Asadchev, A.; Valeev, E. F.. J. Chem. Phys. 2024, 160, 244109.], variable-sized batches of shellsets of integrals are evaluated at a time. By optimizing for the floating point instruction throughput rather than minimizing the number of operations, this approach achieves up to 50% of the theoretical hardware peak FP64 performance for many common SIMD-equipped platforms (AVX2, AVX512, NEON), which translates to speedups of up to 30 over the state-of-the-art one-shellset-at-a-time implementation of Obara−Saika-type schemes in Libint for a variety of primitive and contracted integrals. As with our previous work, we rely on the standard C++ programming language such as the std::simd standard library feature to be included in the 2026 ISO C++ standard without any explicit code generation to keep the code base small and portable. The implementation is part of the open source LibintX library freely available at https://github.com/ValeevGroup/libintx.

Basis sets↗
DOE OSTI2024

coh3

CoH3 (CoH ver.3) is an optical model, exciton pre-equilibrium, and Hauser-Feshbach statistical model code, which calculates nuclear reaction cross sections for medium to heavy targets in the keV to MeV energy region. This program is written in standard C++, divided into approximately 200 source and header files. CoH solves the Schroedinger equation for optical potentials defined in the code, and calculates differential elastic scattering, reaction, and total cross sections, for neutron, proton, deuteron, triton, 3He, and alpha-particle. Deformed optical potentials are solved with the coupled-channels method, in which the ground state rotational band members, or vibrational phonon states are coupled. The optical model gives particle transmission coefficients that are fed into the statistical model calculations. CoH includes the pre-equilibrium model (exciton model), the direct/semidirect capture model, and the multi-stage Hauser-Feshbach statistical decay with width fluctuation correction based on the Gaussian orthogonal ensemble. For weakly coupled levels, the DWBA (distorted wave Born approximation) method is used to calculate the direct inelastic scattering process to the excited states.

Kawano, Toshihiko↗