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Results for “density functional approximations”

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

Theoretical Characterization of the NNO...O3 and NNO...O Complexes

The bonding mechanisms and bond strengths of complexes between two molecular and/or atomic species will be discussed. The implications of complex formation for stratospheric chemistry will be presented. Results of theoretical calculations on NNO ... O3 and NNO ...O will be used as specific examples to illustrate the principles of complex formation. The equilibrium structures and binding energies of these complexes will be presented as well as shifts in other molecular properties due to complexation, such as vibrational frequencies. Thermal dissociation rates will be presented. The theoretical methodology used in this study consists of high-level coupled-cluster calculations and more approximate density functional theory approaches, together with large one-particle basis sets.

Lee, Timothy J.↗

Techniques of orbital decay and long-term ephemeris prediction for satellites in earth orbit

In the special perturbation method, Cowell and variation-of-parameters formulations of the motion equations are implemented and numerically integrated. Variations in the orbital elements due to drag are computed using the 1970 Jacchia atmospheric density model, which includes the effects of semiannual variations, diurnal bulge, solar activity, and geomagnetic activity. In the general perturbation method, two-variable asymptotic series and automated manipulation capabilities are used to obtain analytical solutions to the variation-of-parameters equations. Solutions are obtained considering the effect of oblateness only and the combined effects of oblateness and drag. These solutions are then numerically evaluated by means of a FORTRAN program in which an updating scheme is used to maintain accurate epoch values of the elements. The atmospheric density function is approximated by a Fourier series in true anomaly, and the 1970 Jacchia model is used to periodically update the Fourier coefficients. The accuracy of both methods is demonstrated by comparing computed orbital elements to actual elements over time spans of up to 8 days for the special perturbation method and up to 356 days for the general perturbation method.

Barry, B. F.↗

Spline Classification Methods

The use of spline functions in the development of classification algorithms is discussed. A method is formulated for producing spline approximations to univariate density functions when each density function is described by a histogram of measurements. The resulting approximations are then incorporated into a Bayesian classification procedure for which the probability of misclassification can be readily computed. Some preliminary numerical results are presented to illustrate the method.

Guseman, L. F., Jr.↗

Multivariate spline methods in surface fitting

The use of spline functions in the development of classification algorithms is examined. In particular, a method is formulated for producing spline approximations to bivariate density functions where the density function is decribed by a histogram of measurements. The resulting approximations are then incorporated into a Bayesiaan classification procedure for which the Bayes decision regions and the probability of misclassification is readily computed. Some preliminary numerical results are presented to illustrate the method.

Guseman, L. F., Jr.↗

Rao-Blackwellization for Adaptive Gaussian Sum Nonlinear Model Propagation

When dealing with imperfect data and general models of dynamic systems, the best estimate is always sought in the presence of uncertainty or unknown parameters. In many cases, as the first attempt, the Extended Kalman filter (EKF) provides sufficient solutions to handling issues arising from nonlinear and non-Gaussian estimation problems. But these issues may lead unacceptable performance and even divergence. In order to accurately capture the nonlinearities of most real-world dynamic systems, advanced filtering methods have been created to reduce filter divergence while enhancing performance. Approaches, such as Gaussian sum filtering, grid based Bayesian methods and particle filters are well-known examples of advanced methods used to represent and recursively reproduce an approximation to the state probability density function (pdf). Some of these filtering methods were conceptually developed years before their widespread uses were realized. Advanced nonlinear filtering methods currently benefit from the computing advancements in computational speeds, memory, and parallel processing. Grid based methods, multiple-model approaches and Gaussian sum filtering are numerical solutions that take advantage of different state coordinates or multiple-model methods that reduced the amount of approximations used. Choosing an efficient grid is very difficult for multi-dimensional state spaces, and oftentimes expensive computations must be done at each point. For the original Gaussian sum filter, a weighted sum of Gaussian density functions approximates the pdf but suffers at the update step for the individual component weight selections. In order to improve upon the original Gaussian sum filter, Ref. [2] introduces a weight update approach at the filter propagation stage instead of the measurement update stage. This weight update is performed by minimizing the integral square difference between the true forecast pdf and its Gaussian sum approximation. By adaptively updating each component weight during the nonlinear propagation stage an approximation of the true pdf can be successfully reconstructed. Particle filtering (PF) methods have gained popularity recently for solving nonlinear estimation problems due to their straightforward approach and the processing capabilities mentioned above. The basic concept behind PF is to represent any pdf as a set of random samples. As the number of samples increases, they will theoretically converge to the exact, equivalent representation of the desired pdf. When the estimated qth moment is needed, the samples are used for its construction allowing further analysis of the pdf characteristics. However, filter performance deteriorates as the dimension of the state vector increases. To overcome this problem Ref. [5] applies a marginalization technique for PF methods, decreasing complexity of the system to one linear and another nonlinear state estimation problem. The marginalization theory was originally developed by Rao and Blackwell independently. According to Ref. [6] it improves any given estimator under every convex loss function. The improvement comes from calculating a conditional expected value, often involving integrating out a supportive statistic. In other words, Rao-Blackwellization allows for smaller but separate computations to be carried out while reaching the main objective of the estimator. In the case of improving an estimator's variance, any supporting statistic can be removed and its variance determined. Next, any other information that dependents on the supporting statistic is found along with its respective variance. A new approach is developed here by utilizing the strengths of the adaptive Gaussian sum propagation in Ref. [2] and a marginalization approach used for PF methods found in Ref. [7]. In the following sections a modified filtering approach is presented based on a special state-space model within nonlinear systems to reduce the dimensionality of the optimization problem in Ref. [2]. First, the adaptive Gaussian sum propagation is explained and then the new marginalized adaptive Gaussian sum propagation is derived. Finally, an example simulation is presented.

state estimation↗

Statistical properties of filtered pseudo-random digital sequences

A tutorial presentation of pseudo-random digital sequences, their generation and properties is given. The results of a study of filtered pseudo-random sequences, and their statistical properties are reported. The generator, to be used in a telemetry communications system test unit, must generate its pseudo-random signals by filtering a long digital sequence. Desired signal properties include: (1) approximately Gaussian amplitude probability density function; and (2) signal spectral envelope approximately that of the filter being used in the generator. Filtered maximum-length sequences have been used for this, and similar applications in the past. The results were good for low-pass filtered sequences when the ratio of digital clock frequency to filter cutoff frequency was between fifteen and twenty. However, for higher values of this ratio, a definite skewing of the amplitude density function was observed.

Weathers, G. D.↗

Reward and uncertainty in exploration programs

A set of variables which are crucial to the economic outcome of petroleum exploration are discussed. These are treated as random variables; the values they assume indicate the number of successes that occur in a drilling program and determine, for a particular discovery, the unit production cost and net economic return if that reservoir is developed. In specifying the joint probability law for those variables, extreme and probably unrealistic assumptions are made. In particular, the different random variables are assumed to be independently distributed. Using postulated probability functions and specified parameters, values are generated for selected random variables, such as reservoir size. From this set of values the economic magnitudes of interest, net return and unit production cost are computed. This constitutes a single trial, and the procedure is repeated many times. The resulting histograms approximate the probability density functions of the variables which describe the economic outcomes of an exploratory drilling program.

Kaufman, G. M.↗

Mapping Closure Approximation to Conditional Dissipation Rate for Turbulent Scalar Mixing

A novel mapping closure approximation (MCA) technique is developed to construct a model for the conditional dissipation rate (CDR) of a scalar in homogeneous turbulence. It is shown that the CDR model from amplitude mapping closure is incorrect in asymptotic behavior for unsymmetric binary mixing. The correct asymptotic behavior can be described by the CDR model formulated by the MCA technique. The MCA approach is outlined for constructing successive approximation to probability density function (PDF) and conditional moment.

He, Gouwei↗

Local thermodynamic mapping for effective liquid density-functional theory

The structural-mapping approximation introduced by Lutsko and Baus (1990) in the generalized effective-liquid approximation is extended to include a local thermodynamic mapping based on a spatially dependent effective density for approximating the solid phase in terms of the uniform liquid. This latter approximation, called the local generalized effective-liquid approximation (LGELA) yields excellent predictions for the free energy of hard-sphere solids and for the conditions of coexistence of a hard-sphere fcc solid with a liquid. Moreover, the predicted free energy remains single valued for calculations with more loosely packed crystalline structures, such as the diamond lattice. The spatial dependence of the weighted density makes the LGELA useful in the study of inhomogeneous solids.

Kyrlidis, Agathagelos↗

Growth and characterization of high current density, high-speed InAs/AlSb resonant tunneling diodes

InAs/AlSb double-barrier resonant tunneling diodes with peak current densities up to 370,000 A/sq cm and high peak-to-valley current ratios of 3.2 at room temperature have been fabricated. The peak current density is well-explained by a stationary-state transport model with the two-band envelope function approximation. The valley current density predicted by this model is less than the experimental value by a factor that is typical of the discrepancy found in other double-barrier structures. It is concluded that threading dislocations are largely inactive in the resonant tunneling process.

Soderstrom, J. R.↗

Design and simulation of stratified probability digital receiver with application to the multipath communication

One approach to the problem of simplifying complex nonlinear filtering algorithms is through using stratified probability approximations where the continuous probability density functions of certain random variables are represented by discrete mass approximations. This technique is developed in this paper and used to simplify the filtering algorithms developed for the optimum receiver for signals corrupted by both additive and multiplicative noise.

Deal, J. H.↗

Eight-moment approximation solar wind models

Heat conduction from the corona is important in the solar wind energy budget. Until now all hydrodynamic solar wind models have been using the collisionally dominated gas approximation for the heat conductive flux. Observations of the solar wind show particle distribution functions which deviate significantly from a Maxwellian, and it is clear that the solar wind plasma is far from collisionally dominated. We have developed a numerical model for the solar wind which solves the full equation for the heat conductive flux together with the conservation equations for mass, momentum, and energy. The equations are obtained by taking moments of the Boltzmann equation, using an 8-moment approximation for the distribution function. For low-density solar winds the 8-moment approximation models give results which differ significantly from the results obtained in models assuming the gas to be collisionally dominated. The two models give more or less the same results in high density solar winds.

Olsen, Espen Lyngdal↗

A study of the geographic coverage properties of a satellite borne Doppler lidar wind velocity measuring system

Geographic coverage frequency and geographic shot density for a satellite borne Doppler lidar wind velocity measuring system are measured. The equations of motion of the light path on the ground were derived and a computer program devised to compute shot density and coverage frequency by latitude-longitude sections. The equations for the coverage boundaries were derived and a computer program developed to plot these boundaries, thus making it possible, after an application of a map coloring algorithm, to actually see the areas of multiple coverage. A theoretical cross-swath shot density function that gives close approximations in certain cases was also derived. This information should aid in the design of an efficient data-processing system for the Doppler lidar.

Pate, T. H.↗

Solution to the backward-Kolmogorov equation for a nonstationary oscillation problem

The transition probability density function of a Markovian approximation of the response amplitude of an oscillator under nonstationary excitation is determined in an analytical form. A solution is presented for the associated backward-Kolmogorov equation by transforming the equation into a form amenable to solution by the method of the separation of variables. This procedure results in a boundary value problem which is then solved by using an infinite series of Laguerre polynomials. It is found that the infinite series solution is equivalent to a closed-form solution involving a Bessel function.

Solomos, G. P.↗

A 'skewed' lognormal approximation to the probablility distribution function of the large-scale density field

I propose a method to fit the probability distribution function (PDF) of the large-scale density field rho, motivated by a Lagrangian version of the continuity equation. It consists in applying the Edgeworth expansion to the quantity Phi identical with log rho - mean value of log rho. The method is tested on the matter particle distribution in two cold dark matter N-body simulations of different physical sizes to cover a large dynamic range. It is seen to be very efficient, even in the nonlinear regime, and may thus be used as an analytical tool to study the effect on the PDF of the transition between the weakly nonlinear regime and the highly nonlinear regime.

Colombi, S.↗