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The Adams formulas for numerical integration of differential equations from 1st to 20th order

The Adams Bashforth predictor coefficients and the Adams Moulton corrector coefficients for the integration of differential equations are presented for methods of 1st to 20th order. The order of the method as presented refers to the highest order difference formula used in Newton's backward difference interpolation formula, on which the Adams method is based. The Adams method is a polynomial approximation method derived from Newton's backward difference interpolation formula. The Newton formula is derived and expanded to 20th order. The Adams predictor and corrector formulas are derived and expressed in terms of differences of the derivatives, as well as in terms of the derivatives themselves. All coefficients are given to 18 significant digits. For the difference formula only, the ratio coefficients are given to 10th order.

Kirkpatrick, J. C.

Global properties of pseudospectral methods

The present application of polynomial interpolation methods to function-approximation and numerical solutions for hyperbolic and elliptic PDEs allows the explicit construction of the derivative matrix for a general sequence of collocation points. An evaluation of the effect of several factors on the performance of these methods indicates an inability to interpret global methods in terms of local ones; the accuracy of the approximation will differ when the function's large gradients occur near the center of the region or near the boundary, irrespective of the boundary vicinity's collocation-point density.

Solomonoff, A.

Reflector Surface Error Compensation in Dual-Reflector Antennas

By probing the field on a small subreflector at a minimal number of points, the main reflector surface errors can be obtained and subsequently used to design a phase-correction subreflector that can compensate for main reflector errors. The compensating phase-error profile across the subreflector can be achieved either by a surface deformation or by the use of an array of elements such as patch antennas that can cause a phase shift between the incoming and outgoing fields. The second option is of primary interest here, but the methodology can be applied to either case. The patch array is most easily implemented on a planar surface. Therefore, the example of a flat subreflector and a parabolic main reflector (a Newtonian dual reflector system) is considered in this work. The subreflector is assumed to be a reflector array covered with patch elements. The phase variation on a subreflector can be detected by a small number of receiving patch elements (probes). By probing the phase change at these few selected positions on the subreflector, the phase error over the entire surface can be recovered and used to change the phase of all the patch elements covering the subreflector plane to compensate for main reflector errors. This is accomplished by using a version of sampling theorem on the circular aperture. The sampling is performed on the phase-error function on the circular aperture of the main reflector by a method developed using Zernike polynomials. This method is based upon and extended from a theory previously proposed and applied to reflector aperture integration. This sampling method provides for an exact retrieval of the coefficients of up to certain orders in the expansion of the phase function, from values on a specifically calculated set of points in radial and azimuthal directions in the polar coordinate system, on the circular reflector aperture. The corresponding points on the subreflector are then obtained and, by probing the fields at these points, a set of phase values is determined that is then transferred back to the main reflector aperture for recovering the phase function. Once this function is recovered, the corresponding phase function on the subreflector is calculated and used to compensate for main reflector surface errors. In going back and forth between sub and main reflectors, geometrical (ray) optics is employed, which even though it ignores edge diffraction and other effects, is shown to be accurate for phase recovery.

Jamnejad, Vahraz

Root-cubing and general root-powering methods for finding the zeros of polynomials

Mathematical analysis technique generalizes a root squaring and root cubing method into a general root powering method. The introduction of partitioned polynomials into this general root powering method simplifies the coding of the polynomial transformations into input data suitable for processing by computer. The method includes analytic functions.

Bareiss, E. H.

Global collocation methods for approximation and the solution of partial differential equations

Polynomial interpolation methods are applied both to the approximation of functions and to the numerical solutions of hyperbolic and elliptic partial differential equations. The derivative matrix for a general sequence of the collocation points is constructed. The approximate derivative is then found by a matrix times vector multiply. The effects of several factors on the performance of these methods including the effect of different collocation points are then explored. The resolution of the schemes for both smooth functions and functions with steep gradients or discontinuities in some derivative are also studied. The accuracy when the gradients occur both near the center of the region and in the vicinity of the boundary is investigated. The importance of the aliasing limit on the resolution of the approximation is investigated in detail. Also examined is the effect of boundary treatment on the stability and accuracy of the scheme.

Solomonoff, A.

High-Order Shock Fitting with Finite Element Methods

A moving-grid, shock-tracking, finite element method has been implemented that can achieve high-order accuracy for flow simulations with shocks. In this approach, element edges in the computational mesh are fitted to the shock front and moved with the shock throughout the simulation. The Euler equations are solved on the moving mesh in an arbitrary Lagrangian-Eulerian framework. Three different methods for specifying the shock motion have been tested,and the order of accuracy of the resulting solutions was verified. It was found that one of the methods is applicable only for problems with a constant upstream flow state, whereas the other two methods converge to the expected solution for general shock problems. When using a finite element method with polynomial degree p, the two general shock motion methods converged with the expected order of accuracy of (p+1). Finally, accurate solutions are obtained for supersonic nozzle and blunt body bow shock problems. Based on the results, it is concluded that the shock tracking method can preserve high-order solution accuracy in the vicinity of a shock wave.

Luke D'Aquila

Separating and turbulent boundary layer calculations using polynomial interpretation

Higher order numerical methods derived from polynomial spline interpolation or Hermitian differencing are applied to a separating laminar boundary layer, i.e., the Howarth problem, and the turbulent flat plate boundary layer flow. Preliminary results are presented. It is found that accuracy equal to that of conventional second order accurate finite difference methods is achieved with many fewer mesh points and with reduced computer storage and time requirements.

Rubin, S. G.

Chebyshev polynomials in the spectral Tau method and applications to Eigenvalue problems

Chebyshev Spectral methods have received much attention recently as a technique for the rapid solution of ordinary differential equations. This technique also works well for solving linear eigenvalue problems. Specific detail is given to the properties and algebra of chebyshev polynomials; the use of chebyshev polynomials in spectral methods; and the recurrence relationships that are developed. These formula and equations are then applied to several examples which are worked out in detail. The appendix contains an example FORTRAN program used in solving an eigenvalue problem.

Johnson, Duane

An O(log sup 2 N) parallel algorithm for computing the eigenvalues of a symmetric tridiagonal matrix

An O(log sup 2 N) parallel algorithm is presented for computing the eigenvalues of a symmetric tridiagonal matrix using a parallel algorithm for computing the zeros of the characteristic polynomial. The method is based on a quadratic recurrence in which the characteristic polynomial is constructed on a binary tree from polynomials whose degree doubles at each level. Intervals that contain exactly one zero are determined by the zeros of polynomials at the previous level which ensures that different processors compute different zeros. The exact behavior of the polynomials at the interval endpoints is used to eliminate the usual problems induced by finite precision arithmetic.

Swarztrauber, Paul N.

Polynomial range estimation as a troubled-cell indicator for high-order methods

Two troubled-cell indicators based on polynomial range estimation methods are used to flag cells that may violate positivity constraints. One method uses interval extension, and the second uses the range enclosure property of the Bernstein polynomial basis. Furthermore, both methods reduce compute time for the positivity preserver by limiting its application to a subset of cells. The Bernstein polynomial method remains effective as the problem dimensionality increases. Interval extension applied to the internal energy equation permits the use of the troubled-cell indicators for rational functions, though performance suffers compared to directly applying the indicators to polynomial functions.

42 ENGINEERING

Polynomial approximations of thermodynamic properties of arbitrary gas mixtures over wide pressure and density ranges

Computer programs for flow fields around planetary entry vehicles require real-gas equilibrium thermodynamic properties in a simple form which can be evaluated quickly. To fill this need, polynomial approximations were found for thermodynamic properties of air and model planetary atmospheres. A coefficient-averaging technique was used for curve fitting in lieu of the usual least-squares method. The polynomials consist of terms up to the ninth degree in each of two variables (essentially pressure and density) including all cross terms. Four of these polynomials can be joined to cover, for example, a range of about 1000 to 11000 K and 0.00001 to 1 atmosphere (1 atm = 1.0133 x 100,000 N/m sq) for a given thermodynamic property. Relative errors of less than 1 percent are found over most of the applicable range.

Allison, D. O.

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.