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Results for “Spectral scheme”

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
DOE OSTI2024

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↗
NASA NTRS1993

An assessment of spectral nonoscillatory schemes

A new spectral nonoscillatory interpolation scheme is proposed that achieves spectral accuracy in smooth regions and is nonoscillatory on piecewise discontinuous data. The essential idea behind the scheme is to increase the order of an ENO scheme in proportion to the number of points, wherever possible. Numerical experiments with the new scheme on interpolation, 1D advection, and 1D gas dynamics confirm the high resolution features of the scheme. Comparisons with the results of earlier spectral nonoscillatory schemes show that the new scheme is competitive both in efficiency and accuracy.

Suresh, Ambady↗
NASA NTRS1987

Relaxation schemes for spectral multigrid methods

The effectiveness of relaxation schemes for solving the systems of algebraic equations which arise from spectral discretizations of elliptic equations is examined. Iterative methods are an attractive alternative to direct methods because Fourier transform techniques enable the discrete matrix-vector products to be computed almost as efficiently as for corresponding but sparse finite difference discretizations. Preconditioning is found to be essential for acceptable rates of convergence. Preconditioners based on second-order finite difference methods are used. A comparison is made of the performance of different relaxation methods on model problems with a variety of conditions specified around the boundary. The investigations show that iterations based on incomplete LU decompositions provide the most efficient methods for solving these algebraic systems.

Phillips, Timothy N.↗
DOE OSTI2025

Systematic many-fermion Hamiltonian input scheme and spectral calculations on quantum computers

We present a novel input scheme for general second-quantized Hamiltonians of relativistic or non-relativistic many-fermion systems. This input scheme incorporates the fermionic anticommutation relations, particle number variations, and respects the symmetries of the Hamiltonian. Based on our input scheme, we propose a hybrid quantum-classical framework for spectral calculations on future quantum hardwares. We provide explicit circuit designs and the associated gate cost. We demonstrate our hybrid framework by solving the low-lying spectra of 42 Ca and 46 Ca. Our input scheme provides new pathways to solving the spectra and dynamics of the relativistic and nonrelativistic many-fermion systems via first-principles approaches.

Hybrid spectral calculation framework↗
NASA NTRS1988

Energy distribution and variability of BL Lac objects - Recent observations and a theoretical scheme

Spectral properties of X-ray selected and radio-selected BL Lacs are discussed. The results provide a direct indication that the X-ray emission is more isotropic than the radio emission. Recent results of multifrequency observations of the brightest X-ray selected BL Lac object, PKS 2155-304, are reviewed, showing how the fast X-ray variability is smeared out at low frequencies. A theoretical jet model is presented which can quantitatively account for the different spectral properties of X-ray selected and radio selected BL Lacs in terms of different line-of-sight angles to the jet.

Maraschi, L.↗
NASA NTRS1996

A Parallel Multilevel Spectral Element Scheme

A parallel multilevel strategy is developed using spectral (p) finite elements. Hierarchic bases are particularly well suited since the element matrices and vectors are nested and the multilevel projections easiliy performed. Since the basis degree is used to specify the multigrid level, an EBE strategy is natural br the multilevel technique. Results are presented for two candidate nonlinear elliptic transport problems: the augmented drift-diffusion equations of semiconductor device modeling and the stream function-vorticity equations of incompressible fluid dynamics.

Davis, M. B.↗
NASA NTRS1990

A linear shock cell model for non-circular jets using conformal mapping with a pseudo-spectral hybrid scheme

The shock structure in non-circular supersonic jets is predicted using a linear model. This model includes the effects of the finite thickness of the mixing layer and the turbulence in the jet shear layer. A numerical solution is obtained using a conformal mapping grid generation scheme with a hybrid pseudo-spectral discretization method. The uniform pressure perturbation at the jet exit is approximated by a Fourier-Mathieu series. The pressure at downstream locations is obtained from an eigenfunction expansion that is matched to the pressure perturbation at the jet exit. Results are presented for a circular jet and for an elliptic jet of aspect ratio 2.0. Comparisons are made with experimental data.

Bhat, Thonse R. S.↗
NASA NTRS2013

Entropy Stable Spectral Collocation Schemes for the Navier-Stokes Equations: Discontinuous Interfaces

Nonlinear entropy stability and a summation-by-parts framework are used to derive provably stable, polynomial-based spectral collocation methods of arbitrary order. The new methods are closely related to discontinuous Galerkin spectral collocation methods commonly known as DGFEM, but exhibit a more general entropy stability property. Although the new schemes are applicable to a broad class of linear and nonlinear conservation laws, emphasis herein is placed on the entropy stability of the compressible Navier-Stokes equations.

Carpenter, Mark H.↗
DOE OSTI2022

Comparison of Lagrangian Superdroplet and Eulerian Double-Moment Spectral Microphysics Schemes in Large-Eddy Simulations of an Isolated Cumulus Congestus Cloud

Abstract Advanced microphysics schemes (such as Eulerian bin and Lagrangian superdroplet) are becoming standard tools for cloud physics research and parameterization development. This study compares a double-moment bin scheme and a Lagrangian superdroplet scheme via large-eddy simulations of nonprecipitating and precipitating cumulus congestus clouds. Cloud water mixing ratio in the bin simulations is reduced compared to the Lagrangian simulations in the upper part of the cloud, likely from numerical diffusion, which is absent in the Lagrangian approach. Greater diffusion in the bin simulations is compensated by more secondary droplet activation (activation above cloud base), leading to similar or somewhat higher droplet number concentrations and smaller mean droplet radius than the Lagrangian simulations for the nonprecipitating case. The bin scheme also produces a significantly larger standard deviation of droplet radius than the superdroplet method, likely due to diffusion associated with the vertical advection of bin variables. However, the spectral width in the bin simulations is insensitive to the grid spacing between 50 and 100 m, suggesting other mechanisms may be compensating for diffusion as the grid spacing is modified. For the precipitating case, larger spectral width in the bin simulations initiates rain earlier and enhances rain development in a positive feedback loop. However, with time, rain formation in the superdroplet simulations catches up to the bin simulations. Offline calculations using the same drop size distributions in both schemes show that the different numerical methods for treating collision–coalescence also contribute to differences in rain formation. The stochastic collision–coalescence in the superdroplet method introduces more variability in drop growth for a given rain mixing ratio.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1995

Investigation of dispersion-relation-preserving scheme and spectral analysis methods for acoustic waves

Important characteristics of the aeroacoustic wave propagation are mostly encoded in their dispersion relations. Hence, a computational aeroacoustic (CAA) algorithm, which reasonably preserves these relations, was investigated. It was derived using an optimization procedure to ensure, that the numerical derivatives preserved the wave number and angular frequency of the differential terms in the linearized, 2-D Euler equations. Then, simulations were performed to validate the scheme and a compatible set of discretized boundary conditions. The computational results were found to agree favorably with the exact solutions. The boundary conditions were transparent to the outgoing waves, except when the disturbance source was close to a boundary. The time-domain data generated by such CAA solutions were often intractable until their spectra was analyzed. Therefore, the relative merits of three different methods were included in the study. For simple, periodic waves, the periodogram method produced better estimates of the steep-sloped spectra than the Blackman-Tukey method. Also, for this problem, the Hanning window was more effective when used with the weighted-overlapped-segment-averaging and Blackman-Tukey methods gave better results than the periodogram method. Finally, it was demonstrated that the representation of time domain-data was significantly dependent on the particular spectral analysis method employed.

Vanel, Florence O.↗
NASA NTRS1993

Relaxation schemes for Chebyshev spectral multigrid methods

Two relaxation schemes for Chebyshev spectral multigrid methods are presented for elliptic equations with Dirichlet boundary conditions. The first scheme is a pointwise-preconditioned Richardson relaxation scheme and the second is a line relaxation scheme. The line relaxation scheme provides an efficient and relatively simple approach for solving two-dimensional spectral equations. Numerical examples and comparisons with other methods are given.

Kang, Yimin↗
NASA NTRS2012

Parametric Study of Decay of Homogeneous Isotropic Turbulence Using Large Eddy Simulation

Numerical simulations of decaying homogeneous isotropic turbulence are performed with both low-order and high-order spatial discretization schemes. The turbulent Mach and Reynolds numbers for the simulations are 0.2 and 250, respectively. For the low-order schemes we use either second-order central or third-order upwind biased differencing. For higher order approximations we apply weighted essentially non-oscillatory (WENO) schemes, both with linear and nonlinear weights. There are two objectives in this preliminary effort to investigate possible schemes for large eddy simulation (LES). One is to explore the capability of a widely used low-order computational fluid dynamics (CFD) code to perform LES computations. The other is to determine the effect of higher order accuracy (fifth, seventh, and ninth order) achieved with high-order upwind biased WENO-based schemes. Turbulence statistics, such as kinetic energy, dissipation, and skewness, along with the energy spectra from simulations of the decaying turbulence problem are used to assess and compare the various numerical schemes. In addition, results from the best performing schemes are compared with those from a spectral scheme. The effects of grid density, ranging from 32 cubed to 192 cubed, on the computations are also examined. The fifth-order WENO-based scheme is found to be too dissipative, especially on the coarser grids. However, with the seventh-order and ninth-order WENO-based schemes we observe a significant improvement in accuracy relative to the lower order LES schemes, as revealed by the computed peak in the energy dissipation and by the energy spectrum.

Swanson, R. C.↗
NASA NTRS1984

Spectral methods for exterior elliptic problems

Spectral approximations for exterior elliptic problems in two dimensions are discussed. As in the conventional finite difference or finite element methods, the accuracy of the numerical solutions is limited by the order of the numerical farfield conditions. A spectral boundary treatment is introduced at infinity which is compatible with the infinite order interior spectral scheme. Computational results are presented to demonstrate the spectral accuracy attainable. Although a simple Laplace problem is examined, the analysis covers more complex and general cases.

Canuto, C.↗
NASA NTRS1989

Spectral element methods for the incompressible Navier-Stokes equations

Spectral element methods are high-order weighted-residual techniques for partial differential equations that combine the geometric flexibility of finite element techniques with the rapid convergence rate of spectral schemes. The theoretical foundations and numerical implementation of spectral element methods for the incompressible Navier-Stokes equations are presented, considering the construction and analysis of optimal-order spectral element discretizations for elliptic and saddle (Stokes) problems, as well as the efficient solution of the resulting discrete equations by rapidly convergent tensor-product-based iterative procedures. Several examples of spectral element simulation of moderate Reynolds number unsteady flow in complex geometry are presented.

Maday, Yvon↗
DOE OSTI2024

Tensor Network Space-Time Spectral Collocation Method for Time-Dependent Convection-Diffusion-Reaction Equations

Emerging tensor network techniques for solutions of partial differential equations (PDEs), known for their ability to break the curse of dimensionality, deliver new mathematical methods for ultra-fast numerical solutions of high-dimensional problems. Here, we introduce a Tensor Train (TT) Chebyshev spectral collocation method, in both space and time, for the solution of the time-dependent convection-diffusion-reaction (CDR) equation with inhomogeneous boundary conditions, in Cartesian geometry. Previous methods for numerical solution of time-dependent PDEs often used finite difference for time, and a spectral scheme for the spatial dimensions, which led to a slow linear convergence. Spectral collocation space-time methods show exponential convergence; however, for realistic problems they need to solve large four-dimensional systems. We overcome this difficulty by using a TT approach, as its complexity only grows linearly with the number of dimensions. We show that our TT space-time Chebyshev spectral collocation method converges exponentially, when the solution of the CDR is smooth, and demonstrate that it leads to a very high compression of linear operators from terabytes to kilobytes in TT-format, and a speedup of tens of thousands of times when compared to a full-grid space-time spectral method. These advantages allow us to obtain the solutions at much higher resolutions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1992

Compact finite difference schemes with spectral-like resolution

The present finite-difference schemes for the evaluation of first-order, second-order, and higher-order derivatives yield improved representation of a range of scales and may be used on nonuniform meshes. Various boundary conditions may be invoked, and both accurate interpolation and spectral-like filtering can be accomplished by means of schemes for derivatives at mid-cell locations. This family of schemes reduces to the Pade schemes when the maximal formal accuracy constraint is imposed with a specific computational stencil. Attention is given to illustrative applications of these schemes in fluid dynamics.

Lele, Sanjiva K.↗