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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 55 records · Page 3

Well-posedness of one-way wave equations and absorbing boundary conditions

The one-way wave equations occurring in geophysics, underwater acoustics, and numerical studies involving absorbing boundary conditions are characterized analytically. The conditions under which such equations are well posed are obtained by examining the rational functions used to reduce them. Results are presented for Chebyshev, Pade, least-squares, and symmetric least-squares approximations.

Trefethen, Lloyd N.↗

A new approach to remove interorder background in high dispersion IUE images

A two dimensional Chebyshev interpolating scheme, followed by modeling of point spread functions as Voigt profiles, is proposed for final archiving IUESIPS to remove the interorder overlap from the smoothed background fluxes of high dispersion International Ultraviolet Explorer (IUE) images. Tests of the first and last stages of the algorithm suggest that it can give a considerably better zero point than the old IUESIPS algorithm which samples local interorder background.

Smith, Myron A.↗

On the Gibbs phenomenon 4: Recovering exponential accuracy in a sub-interval from a Gegenbauer partial sum of a piecewise analytic function

We continue our investigation of overcoming Gibbs phenomenon, i.e., to obtain exponential accuracy at all points (including at the discontinuities themselves), from the knowledge of a spectral partial sum of a discontinuous but piecewise analytic function. We show that if we are given the first N Gegenbauer expansion coefficients, based on the Gegenbauer polynomials C(sub k)(sup mu)(x) with the weight function (1 - x(exp 2))(exp mu - 1/2) for any constant mu is greater than or equal to 0, of an L(sub 1) function f(x), we can construct an exponentially convergent approximation to the point values of f(x) in any subinterval in which the function is analytic. The proof covers the cases of Chebyshev or Legendre partial sums, which are most common in applications.

Gottlieb, David↗

A numerically exact full wave packet approach to molecule-surface scattering

A numerically exact spectral method for solving the time-dependent Schroedinger equation in spherical coordinates is described. The angular dependence of the wave function is represented on a two-dimensional grid of evenly spaced points. The fast Fourier transform algorithm is used to transform between the angle space representation of the wave function and its conjugate representation in momentum space. The time propagation of the wave function is evaluated using an expansion of the time evolution operator as a series of Chebyshev polynomials. Calculations performed for a model system representing H2 scattering from a rectangular corrugated surface yield transition probabilities that are in excellent agreement with those obtained using the close-coupling wave packet (CCWP) method. However, the new method is found to require substantially more computation time than the CCWP method because of the large number of grid points needed to represent the angular dependence of the wave function and the variation in the number of terms required in the Chebyshev representation of the time evolution operator.

Mowrey, R. C.↗

An adaptive pseudo-spectral method for reaction diffusion problems

The spectral interpolation error was considered for both the Chebyshev pseudo-spectral and Galerkin approximations. A family of functionals I sub r (u), with the property that the maximum norm of the error is bounded by I sub r (u)/J sub r, where r is an integer and J is the degree of the polynomial approximation, was developed. These functionals are used in the adaptive procedure whereby the problem is dynamically transformed to minimize I sub r (u). The number of collocation points is then chosen to maintain a prescribed error bound. The method is illustrated by various examples from combustion problems in one and two dimensions.

Bayliss, A.↗

An adaptive pseudo-spectral method for reaction diffusion problems

The spectral interpolation error was considered for both the Chebyshev pseudo-spectral and Galerkin approximations. A family of functionals I sub r (u), with the property that the maximum norm of the error is bounded by I sub r (u)/J sub r, where r is an integer and J is the degree of the polynomial approximation, was developed. These functionals are used in the adaptive procedure whereby the problem is dynamically transformed to minimize I sub r (u). The number of collocation points is then chosen to maintain a prescribed error bound. The method is illustrated by various examples from combustion problems in one and two dimensions.

Bayliss, A.↗

Meshless Local Petrov-Galerkin (MLPG) Method with Orthogonal Polynomials for Euler-Bernoulli Beam Problems

In this paper, the feasibility of orthogonal polynomials in the meshless local Petrov Galerkin method (MLPG) method is studied. The orthogonal polynomials, Chebyshev and Legendre polynomials, are used in this MLPG method as trial functions. The test functions used were power functions with smooth derivatives at their ends. The performance of these methods is studied by applying these methods to Euler-Bernoulli beam problems. The MLPG-Galerkin and Legendre methods passed all the patch tests for simple beam problems. Next the formulations are tested on complex beam problems such as beams with partial loadings and continuous beam problems. Problems with load discontinuities and additional supports require special attention. Near discontinuities, judicious choice of number of nodes and nodal placements are needed to obtain accurate deflections, slopes, moments and shear forces. As polynomial functions are used, the large number of nodes can create a transformation matrix that is ill-conditioned, resulting in problems with the inversion of the matrix. The conditioning worsens as the number of nodes are increased beyond 20. Quadruple precision was needed for models to obtain accurate solutions. Even with quadruple precision the accuracy of the method suffers as the number of nodes is increased beyond 20. This appears to be a drawback of the MLPG-Chebyshev and MLPG-Legendre methods.

Raju, Ivatury S.↗

A comparison of computational methods and algorithms for the complex gamma function

A survey and comparison of some computational methods and algorithms for gamma and log-gamma functions of complex arguments are presented. Methods and algorithms reported include Chebyshev approximations, Pade expansion and Stirling's asymptotic series. The comparison leads to the conclusion that Algorithm 421 published in the Communications of ACM by H. Kuki is the best program either for individual application or for the inclusion in subroutine libraries.

Ng, E. W.↗

On the Gibbs phenomenon 3: Recovering exponential accuracy in a sub-interval from a spectral partial sum of a piecewise analytic function

The investigation of overcoming Gibbs phenomenon was continued, i.e., obtaining exponential accuracy at all points including at the discontinuities themselves, from the knowledge of a spectral partial sum of a discontinuous but piecewise analytic function. It was shown that if we are given the first N expansion coefficients of an L(sub 2) function f(x) in terms of either the trigonometrical polynomials or the Chebyshev or Legendre polynomials, an exponentially convergent approximation to the point values of f(x) in any sub-interval in which it is analytic can be constructed.

Gottlieb, David↗

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

Compression of ephemerides

An algorithm is proposed for generating sequences of Chebyshev series which are the best approximations of an astronomical ephemeris in the sense of Chebyshev over large intervals of time. The criterion for a polynomial approximation of a function to be the best polynomial approximation of the function is that the error function present certain rippling characteristics as described by Remez (1957). General features of the program in PL/1 are described.

Deprit, A.↗

An approach for finding long period elliptical orbits for precursor SEI missions

Precursors for Solar System Exploration Initiative (SEI) missions may require long period elliptical orbits about a planet. These orbits will typically have periods on the order of tens to hundreds of days. Some potential uses for these orbits may include the following: studying the effects of galactic cosmic radiation, parking orbits for engineering and operational test of systems, and ferrying orbits between libration points and low altitude orbits. This report presents an approach that can be used to find these orbits. The approach consists of three major steps. First, it uses a restricted three-body targeting algorithm to determine the initial conditions which satisfy certain desired final conditions in a system of two massive primaries. Then the initial conditions are transformed to an inertial coordinate system for use by a special perturbation method. Finally, using the special perturbation method, other perturbations (e.g., sun third body and solar radiation pressure) can be easily incorporated to determine their effects on the nominal trajectory. An algorithm potentially suitable for on-board guidance will also be discussed. This algorithm uses an analytic method relying on Chebyshev polynomials to compute the desired position and velocity of the satellite as a function of time. Together with navigation updates, this algorithm can be implemented to predict the size and timing for AV corrections.

Fraietta, Michael F.↗

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Efficient numerical method for evaluating normal and anomalous time-domain equilibrium Green's functions in inhomogeneous systems

In this work we develop EPOCH (equilibrium propagator by orthogonal polynomial chain), a computationally efficient method to calculate the time-dependent equilibrium Green's functions, including the anomalous Green's functions of superconductors, to capture the time evolution in large inhomogeneous systems. The EPOCH method generalizes the Chebyshev wave-packet propagation method from quantum chemistry and efficiently incorporates the Fermi-Dirac statistics that is needed for equilibrium quantum condensed matter systems. The computational cost of EPOCH scales only linearly in the system degrees of freedom, generating an extremely efficient algorithm also for very large systems. We demonstrate the power of the EPOCH method by calculating the time evolution of an excitation near a superconductor–normal metal interface in two and three dimensions, capturing transmission as well as normal and Andreev reflections.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

On the Gibbs phenomenon 5: Recovering exponential accuracy from collocation point values of a piecewise analytic function

The paper presents a method to recover exponential accuracy at all points (including at the discontinuities themselves), from the knowledge of an approximation to the interpolation polynomial (or trigonometrical polynomial). We show that if we are given the collocation point values (or a highly accurate approximation) at the Gauss or Gauss-Lobatto points, we can reconstruct a uniform exponentially convergent approximation to the function f(x) in any sub-interval of analyticity. The proof covers the cases of Fourier, Chebyshev, Legendre, and more general Gegenbauer collocation methods.

Gottlieb, David↗

Application of Chebyshev’s Inequality in Online Anomaly Detection Driven by Streaming PMU Data

The day-to-day operation of modern power systems is highly reliant on prompt and adequate situational-awareness. This can be achieved via various system monitoring functions such as anomaly detection, in which static thresholds are commonly utilized to distinguish the normal and the abnormal system states. However, a predetermined static threshold usually lacks the flexibility to adapt to unobserved scenarios. In this paper, we propose two self-adaptive synchrophasor data driven anomaly detection approaches based on Chebyshev’s Inequality. The proposed approaches have been evaluated with Kundur’s 2area system and Mini-WECC system. Experimental results verify that the proposed approaches can dynamically adapt to unprecedented scenarios, and detect anomalous events with lower false alarm rate compared to static threshold based detection.

24 POWER TRANSMISSION AND DISTRIBUTION↗