The rate of convergence of Chebyshev polynomials for functions which have asymptotic power series about one endpoint
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Boyd, J. P.↗
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Chebyshev polynomial expansion of Bose- Einstein functions of orders 1 to 10.
Chebyshev series approximations for Bose- Einstein functions of orders one to ten, noting computability of Fermi-Dirac functions and polylogarithms
Devine, C. J.↗
Algorithms for Maneuvering Spacecraft Around Small Bodies
A document describes mathematical derivations and applications of autonomous guidance algorithms for maneuvering spacecraft in the vicinities of small astronomical bodies like comets or asteroids. These algorithms compute fuel- or energy-optimal trajectories for typical maneuvers by solving the associated optimal-control problems with relevant control and state constraints. In the derivations, these problems are converted from their original continuous (infinite-dimensional) forms to finite-dimensional forms through (1) discretization of the time axis and (2) spectral discretization of control inputs via a finite number of Chebyshev basis functions. In these doubly discretized problems, the Chebyshev coefficients are the variables. These problems are, variously, either convex programming problems or programming problems that can be convexified. The resulting discrete problems are convex parameter-optimization problems; this is desirable because one can take advantage of very efficient and robust algorithms that have been developed previously and are well established for solving such problems. These algorithms are fast, do not require initial guesses, and always converge to global optima. Following the derivations, the algorithms are demonstrated by applying them to numerical examples of flyby, descent-to-hover, and ascent-from-hover maneuvers.
Acikmese, A. Bechet↗
Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework
Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.
36 MATERIALS SCIENCE↗
Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields
Density functional tight binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard density functional theory (DFT) approaches. However, DFTB models can be challenging to determine for individual systems of interest, especially for metallic and interfacial systems where different bonding arrangements can lead to significant changes in electronic states. In this regard, we have created a rapid-screening approach for determining systematically improvable DFTB interaction potentials that can yield transferable models for a variety of conditions. Our method leverages a recent reactive molecular dynamics force field where many-body interactions are represented by linear combinations of Chebyshev polynomials. This allows for the efficient creation of multi-center representations with relative ease, requiring only a small investment in initial DFT calculations. Here, we have focused our workflow on TiH 2 as a model system and show that a relatively small training set based on unit-cell-sized calculations yields a model accurate for both bulk and surface properties. Our approach is easy to implement and can yield reliable DFTB models over a broad range of thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Error curves for Lanczos' ''selected points'' method.
Maximum error curves for Lanczos selected point method of polynomial solution to ordinary differential equations, using Chebyshev and Legendre functions
ANALYTIC FUNCTION↗
Spectral function for 4 He using the Chebyshev expansion in coupled-cluster theory
Here, we compute spectral function for 4 He by combining coupled-cluster theory with an expansion of integral transforms into Chebyshev polynomials. Our method allows us to estimate the uncertainty of spectral reconstruction. The properties of the Chebyshev polynomials make the procedure numerically stable and considerably lower in memory usage than the typically employed Lanczos algorithm. We benchmark our predictions with other calculations in the literature and with electron-scattering data in the quasi-elastic peak. The spectral function formalism allows one to extend ab initio lepton-nucleus cross sections into the relativistic regime. This makes it a promising tool for modeling this process at higher-energy transfers. The results we present open the door for studies of heavier nuclei, important for the neutrino oscillation programs.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Polynomial solutions for the equations of celestial mechanics.
Perturbation theories for equations of celestial mechanics, obtaining analytical solutions in terms of Chebyshev polynomial series
CELESTIAL MECHANICS↗
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
The multireference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown to offer a balanced treatment of both static and dynamic correlation while retaining polynomial scaling, although application to large systems with significant strong correlation remained impractical. In this paper, we document recent algorithmic advances that enable rapid convergence and a more black-box approach to the multireference problem. These include a logarithmically scaling metric-tree-based excitation acceptance algorithm to search for determinants connected to the reference space at the desired excitation level and a symmetry-screening procedure for the reference space. We show that, for moderately sized reference spaces, the new search algorithm brings about an approximately 8-fold acceleration of one MR-CCMC iteration, while the symmetry screening procedure reduces the number of active reference space determinants with essentially no loss of accuracy. We also introduce a stochastic implementation of an approximate wall projector, which is the infinite imaginary time limit of the exponential projector, using a truncated expansion of the wall function in Chebyshev polynomials. Notably, this wall-Chebyshev projector can be used to accelerate any projector-based QMC algorithm. We show that it requires significantly fewer applications of the Hamiltonian to achieve the same statistical convergence. We benchmark these acceleration methods on the beryllium and carbon dimers, using initiator FCIQMC and MR-CCMC with basis sets up to cc-pVQZ quality.
Zhao, Zijun↗
Constrained Chebyshev approximations to some elementary functions suitable for evaluation with floating point arithmetic
Approximations which can be evaluated with precision using floating-point arithmetic are presented. The particular set of approximations thus far developed are for the function TAN and the functions of USASI FORTRAN excepting SQRT and EXPONENTIATION. These approximations are, furthermore, specialized to particular forms which are especially suited to a computer with a small memory, in that all of the approximations can share one general purpose subroutine for the evaluation of a polynomial in the square of the working argument.
Manos, P.↗
Stability of viscous flow past a circular cylinder
A spectral method which employs trigonometric functions and Chebyshev polynomials is used to compute the steady, incompressible laminar flow past a circular cylinder. Linear stability methods are used to formulate a pair of decoupled generalized eigenvalue problems for the growth of symmetric and asymmetric (about the dividing streamline) perturbations. It is shown that, while the symmetric disturbances are stable, the asymmetric perturbations become unstable at a Reynolds number about 40 with a Strouhal number about 0.12. The critical conditions are found to depend on the size of the computational domain in a manner similar to that observed in the laboratory.
Zebib, A.↗
Acoustic Mode Decomposition in Rectangular Ducts with Sheared Flow
The performance of new acoustic liner concepts are, in general, characterized and assessed in grazing flow rigs early in the development cycle. These test rigs expose an acoustic liner sample, installed on the side wall of the duct, to a grazing flow and incident acoustic field. The process to characterize these liners involves educing the impedance on the wall where the sample is installed and examining the acoustic power attenuation. Standard approaches to computing impedance or power attenuation generally consider only the effects of a 2D shear flow or uniform flow, on the acoustic field. In this study, the objective is to incorporate 3D shear flow effects in the analysis of acoustic mode attenuation in a rectangular duct flow rig. A modal analysis of microphone measurements obtained on the side walls of the duct upstream and downstream of the test section of the rig is developed. A Galerkin projection of the Pridmore-Brown equation is performed with Chebyshev basis functions in order to incorporate the effects of the Mach number profile on the computation of the axial wavenumber of each mode. Measurements of the Mach number profile are obtained in the test rig and used as input to compute the modes. Comparisons made between the sound field computed with traditional convective Helmholtz modes and the new procedure using Pridmore-Brown modes indicate that the computed acoustic field using Pridmore-Brown modes more accurately reconstructs the acoustic signal at each microphone in the array. The mode structure of the lowest-order mode is shown to be significantly impacted by shear flow refraction effects, and higher-order mode structures are also affected at higher frequencies and centerline Mach number. An assessment of the acoustic mode attenuation for two acoustic liner samples demonstrates that the computed mode amplitudes for both the traditional and new approach are in agreement for the lowest-order mode, but discrepancies arise when higher-order modes are the dominant component of the acoustic field.
Duct acoustics↗
Acoustic Mode Decomposition in Rectangular Ducts with Sheared Flow
The performance of new acoustic liner concepts are, in general, characterized and assessed in grazing flow rigs early in the development cycle. These test rigs expose an acoustic liner sample, installed on the side wall of the duct, to a grazing flow and incident acoustic field. The process to characterize these liners involves educing the impedance on the wall where the sample is installed and examining the acoustic power attenuation. Standard approaches to computing impedance or power attenuation generally consider only the effects of a 2D shear flow or uniform flow, on the acoustic field. In this study, the objective is to incorporate 3D shear flow effects in the analysis of acoustic mode attenuation in a rectangular duct flow rig. A modal analysis of microphone measurements obtained on the side walls of the duct upstream and downstream of the test section of the rig is developed. A Galerkin projection of the Pridmore-Brown equation is performed with Chebyshev basis functions in order to incorporate the effects of the Mach number profile on the computation of the axial wavenumber of each mode. Measurements of the Mach number profile are obtained in the test rig and used as input to compute the modes. Comparisons made between the sound field computed with traditional convective Helmholtz modes and the new procedure using Pridmore-Brown modes indicate that the computed acoustic field using Pridmore-Brown modes more accurately reconstruct the acoustic signals at each microphone in the array. The mode structure of the lowest order mode is shown to be significantly impacted by shear flow refraction effects, and higher order mode structures are also effected at higher frequencies and centerline Mach number. An assessment of the acoustic mode attenuation for two acoustic liner samples demonstrates that the computed mode amplitudes for both the traditional and new approach are in agreement for the lowest order mode, but discrepancies arise when higher order modes are the dominant component of the acoustic field.
Duct acoustics↗
Enabling attractive-repulsive potentials in binary-collision-approximation monte-carlo codes for ion-surface interactions
Abstract Binary Collision Approximation (BCA) codes for ion-material interactions, such as SRIM, Tridyn, F-TRIDYN, and SDtrimSP, have historically been limited to screened Coulomb potentials even at low energies due to the difficulty in numerically solving the Distance of Closest Approach (DOCA) problem for attractive-repulsive potentials. Techniques such as direct n-body simulation or modifications to Newton’s method are either prohibitively costly or not guaranteed to work for all potentials. Advanced rootfinding techniques, such as companion matrix solvers, offer a solution. For many attractive-repulsive potentials, however, a companion matrix cannot be used directly, because there is no way to put the associated functions into a monomial basis form. A complementary technique is proxy rootfinding—by finding the best-fit polynomial approximant of a function, the zeros of the approximant can be guaranteed to be close to the zeros of the function. Using the Chebyshev basis and grid offers additional guarantees with regards to the quality of the approximation, the speed of convergence, and the avoidance of Runge’s phenomenon. By finding Chebyshev interpolants and using the Chebyshev-Frobenius companion matrix, the zeros of any real function on a bounded domain can be found. Here we show that using an Adaptive Chebyshev Proxy Rootfinder with Automatic Subdivision (ACPRAS) with appropriate scaling functions, numerical issues presented by attractive-repulsive potentials, including those of scale, can be handled. Using these techniques, we show that it is possible to include any physically reasonable interatomic potential in a BCA code, and to guarantee correctness of the resulting scattering angle calculations.
Materials Science↗
Mappings and accuracy for Chebyshev pseudo-spectral approximations
The effect of mappings on the approximation, by Chebyshev collocation, of functions which exhibit localized regions of rapid variation is studied. A general strategy is introduced whereby mappings are adaptively constructed which map specified classes of rapidly varying functions into low order polynomials which can be accurately approximated by Chebyshev polynomial expansions. A particular family of mappings constructed in this way is tested on a variety of rapidly varying functions similar to those occurring in approximations. It is shown that the mapped function can be approximated much more accurately by Chebyshev polynomial approximations than in physical space or where mappings constructed from other strategies are employed.
Bayliss, Alvin↗
Mappings and accuracy for Chebyshev pseudo-spectral approximations
The effect of mappings on the approximation, by Chebyshev collocation, of functions which exhibit localized regions of rapid variation is studied. A general strategy is introduced whereby mappings are adaptively constructed which map specified classes of rapidly varying functions into low order polynomials which can be accurately approximated by Chebyshev polynomial expansions. A particular family of mappings constructed in this way is tested on a variety of rapidly varying functions similar to those occurring in approximations. It is shown that the mapped function can be approximated much more accurately by Chebyshev polynomial approximations than in physical space or where mappings constructed from other strategies are employed.
Bayliss, Alvin↗
Resolution properties of the Fourier method for discontinuous waves
In this paper we discuss the wave-resolution properties of the Fourier approximations of a wave function with discontinuities. It is well known that a minimum of two points per wave is needed to resolve a periodic wave function using Fourier expansions. For Chebyshev approximations of a wave function, a minimum of pi points per wave is needed. Here we obtain an estimate for the minimum number of points per wave to resolve a discontinuous wave based on its Fourier coefficients. In our recent work on overcoming the Gibbs phenomenon, we have shown that the Fourier coefficients of a discontinuous function contain enough information to reconstruct with exponential accuracy the coefficient of a rapidly converging Gegenbauer expansion. We therefore study the resolution properties of a Gegenbauer expansion where both the number of terms and the order increase.
Gottlieb, David↗
Quadrature imposition of compatibility conditions in Chebyshev methods
Often, in solving an elliptic equation with Neumann boundary conditions, a compatibility condition has to be imposed for well-posedness. This condition involves integrals of the forcing function. When pseudospectral Chebyshev methods are used to discretize the partial differential equation, these integrals have to be approximated by an appropriate quadrature formula. The Gauss-Chebyshev (or any variant of it, like the Gauss-Lobatto) formula can not be used here since the integrals under consideration do not include the weight function. A natural candidate to be used in approximating the integrals is the Clenshaw-Curtis formula, however it is shown that this is the wrong choice and it may lead to divergence if time dependent methods are used to march the solution to steady state. The correct quadrature formula is developed for these problems. This formula takes into account the degree of the polynomials involved. It is shown that this formula leads to a well conditioned Chebyshev approximation to the differential equations and that the compatibility condition is automatically satisfied.
Gottlieb, D.↗