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DOE OSTI2020

Free-boundary MRxMHD equilibrium calculations using the stepped-pressure equilibrium code

Here the stepped-pressure equilibrium code (SPEC) (Hudson et al 2012 Phys. Plasmas 19 , 112 502) is extended to enable free-boundary multi-region relaxed magnetohydrodynamic (MRxMHD) equilibrium calculations. The vacuum field surrounding the plasma inside an arbitrary 'computational boundary', , is computed, and the virtual-casing principle is used iteratively to compute the normal field on so that the equilibrium is consistent with an externally produced magnetic field. Recent modifications to SPEC are described, such as the use of Chebyshev polynomials to describe the radial dependence of the magnetic vector potential, and a variety of free-boundary verification calculations are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements

Here, we present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham density functional theory calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by augmenting the classical FE basis with atom-centered numerical basis functions, comprising of atomic solutions to the Kohn-Sham problem. Notably, to improve the conditioning, we orthogonalize the enrichment functions with respect to the classical FE basis, without sacrificing the locality of the resultant basis. In addition to improved conditioning, this orthogonalization procedure also renders the overlap matrix block diagonal, greatly simplifying its inversion. Subsequently, we use a Chebyshev polynomial based filtering technique to efficiently compute the occupied eigenspace in each self-consistent field iteration. We demonstrate the accuracy and efficiency of the proposed approach on periodic unit cells and supercells. The benchmark studies show a staggering 130× speedup of the orthogonalized enriched FE basis over the classical FE basis. We also present a comparison of the orthogonalized enriched FE basis with the linearized augmented plane-wave + local orbitals basis, both in terms of accuracy and efficiency. Notably, we demonstrate that the orthogonalized enriched FE basis can handle large system sizes of ~10 000 electrons. Finally, we observe good parallel scalability of our implementation with 92% efficiency at 22× speedup for a system with 620 electrons

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg 2 Si 1-x Sn x . In this work, we use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Analyzing Prospects for Quantum Advantage in Topological Data Analysis

Lloyd [Nat. Commun. , 10138 (2016)] were first to demonstrate the promise of quantum algorithms for computing Betti numbers, a way to characterize topological features of data sets. Here, we propose, analyze, and optimize an improved quantum algorithm for topological data analysis (TDA) with reduced scaling, including a method for preparing Dicke states based on inequality testing, a more efficient amplitude estimation algorithm using Kaiser windows, and an optimal implementation of eigenvalue projectors based on Chebyshev polynomials. We compile our approach to a fault-tolerant gate set and estimate constant factors in the Toffoli complexity. Our analysis reveals that superquadratic quantum speedups are only possible for this problem when targeting a multiplicative error approximation and the Betti number grows asymptotically. Further, we propose a dequantization of the quantum TDA algorithm that shows that having exponentially large dimension and Betti number are necessary, but insufficient conditions, for superpolynomial advantage. We then introduce and analyze specific problem examples which have parameters in the regime where superpolynomial advantages may be achieved, and argue that quantum circuits with tens of billions of Toffoli gates can solve seemingly classically intractable instances. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

chimes_calculator

The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is a machine-learned interatomic potential targeting chemistry in condensed phase systems. ChIMES models are able to approach quantum-accuracy through a systematically improvable explicitly many-bodied basis comprised of linear combinations of Chebyshev polynomials. Though originally developed as to enable description of organic molecular materials, ChIMES has successfully been applied to systems spanning ambient water to molten carbon, and leveraged as correction for density functional based tight binding simulations. The ChIMES calculator comprises a flexible toolset for evaluating ChIMES interactions (e.g. in simulations, single point calculations, etc). Users have the option of directly imbedding the ChIMES calculator within their codes, or evaluating interactions through the beginner-friendly serial interface, each of which have Python, C++, C, and Fortran API's.

Goldman, Nir↗

DOE OSTI2022

Optimising HEP Simulations on 3D Architecture: Primitive Gates for BT

In this report, the first attempt for an alternative approach for the simulation of the non-abelian group BT has been done. First, we analysed why SNAP and Displacement decomposition is not feasible for this problem with the current technology, and then we explored a new approach for the optimisation of the pulses. In particular, we studied how the expansion of the pulses in Chebyshev Polynomials could affect the optimisation process. Even if the study is not conclusive, we believe that it might be worth continuing to study this approach in the future, in order to be able to efficiently implement quantum circuits on computers.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1968

Bounds for the Horner sums.

Chebyshev polynomials maximum property, examining effect of roundoff errors in Horner scheme for floating point arithmetic

Reimer, M.↗

NASA NTRS1974

A quasi-vortex-lattice method in thin wing theory

A quasi-continuous method is developed for solving thin-wing problems. For the purpose of satisfying the wing boundary conditions, the spanwise vortex distribution is assumed to be stepwise-constant, while the chordwise vortex integral is reduced to a finite sum through a modified trapezoidal rule and the theory of Chebyshev polynomials. Wing-edge and Cauchy singularities are acounted for. The total aerodynamic characteristics are obtained by an appropriate quadrature integration. The two-dimensional results for airfoils without flap deflection reproduce the exact solutions in lift and pitching moment coefficients, the leading edge suction, and the pressure difference at a finite number of points. For a flapped airfoil, the present results are more accurate than those given by the vortex-lattice method. The three-dimensional results also show an improvement over the results of the vortex-lattice method. Extension to nonplanar applications is discussed.

Lan, C. E.↗

NASA NTRS1976

Arrangement of vortex lattices

A new method is developed for solving the lifting-surface equation for thin wings. The solution requires the downwash equation to be in the form of Cauchy integrals which can be interpreted as a vortex lattice with the positions of the vortices and control points dictated by the finite sum used to approximate the integrals involved. Lan's continuous loading method is employed for the chordwise integral since it properly accounts for the leading-edge singularity, Cauchy singularity, and Kutta condition. Unlike Lan, the spanwise loading is also continuous and the Cauchy singularity in the spanwise integral is also properly accounted for by using the midpoint trapezoidal rule and the theory of Chebyshev polynomials. This technique yields the exact classical solution to Prandtl's lifting-line equation.The solution to the lifting-surface equation for rectangular wings was found to compare well with other continuous loading methods, but with much smaller computational times, and to converge faster than other vortex lattice methods.

Dejarnette, F. R.↗

NASA NTRS1975

The use of series-solutions for batch and sequential estimation

Iterative methods for the approximate solution of the nonlinear state estimation problem are investigated in which the solution is retained in the form of a finite series of Chebyshev polynomials. Algorithms are presented which allow the state to be estimated from observational data in either the batch or the sequential form. The advantages of these techniques are discussed.

Feagin, T.↗

NASA NTRS1980

On the numerical solution of time-dependent viscous incompressible fluid flows involving solid boundaries

An inherent numerical problem associated with the fully explicit pseudospectral numerical simulation of the incompressible Navier-Stokes equation for viscous flows with no-slip walls is described. A semi-implicit scheme which circumvents this numerical difficulty is presented. In this algorithm the equation of continuity rather than the Poisson equation for pressure is solved directly. Pseudospectral formulation of the channel flow problem using Fourier series and Chebyshev polynomials expansions is given for this scheme. An example demonstrating the applicability of the method is given.

Moin, P.↗

NASA NTRS1981

The design of an ultra-low sidelobe offset-fed 1.22m antenna for use in the broadcasting satellite service

A feed design and reflector geometry were determined for an ultra low sidelobe offset fed 1.22 meter antenna suitable for use in the 12 GHz broadcasting satellite service. Arbitrary constraints used to evaluate the relative merits of the feed horns and range of f/D geometries are: minimum efficiency of 55 percent, -30 dB first sidelobe level (relative to on axis gain), a 0 dBi plateau beyond the near in sidelobe region, and a Chebyshev polynomial based envelope (borrowed from filter theory) for the region from the -3 dB beamwidth points to the 0 dBi plateau region. This envelope is extremely stringent but the results of this research effort indicate that two steps of corrugated feed and a cluster array of small 1 lambda horns do meet the constraints. A set of performance specifications and a mechanical design suitable for a consumer oriented market in the broadcasting satellite service was developed. Costs for production quantities of 10,000 units/yr. are estimated to be around $150.

Janky, J. M.↗

NASA NTRS1980

Application of an advanced trajectory optimization method to ramjet propelled missiles

The mission performance characteristics of ramjet-propelled missiles are highly dependent upon the trajectory flown. Integration of the trajectory profile with the ramjet propulsion system performance characteristics to achieve optimal missile performance is very complex. Past trajectory optimization methods have been extremely problem dependent and require a high degree of familiarity to achieve success. A general computer code (CTOP) has been applied to ramjet-powered missiles to compute open-loop optimal trajectories. CTOP employs Chebyshev polynomial representations of the states and controls. This allows a transformation of the continuous optimal control problem to one of parameter optimization. With this method, the trajectory boundary conditions are always satisfied. State dynamics and path constraints are enforced via penalty functions. The presented results include solutions to minimum fuel-to-climb, minimum time-to-climb, and minimum time-to-target intercept problems.

Paris, S. W.↗

NASA NTRS1983

Viscous, resistive MHD stability computed by spectral techniques

Expansions in Chebyshev polynomials are used to study the linear stability of one dimensional magnetohydrodynamic (MHD) quasi-equilibria, in the presence of finite resistivity and viscosity. The method is modeled on the one used by Orszag in accurate computation of solutions of the Orr-Sommerfeld equation. Two Reynolds like numbers involving Alfven speeds, length scales, kinematic viscosity, and magnetic diffusivity govern the stability boundaries, which are determined by the geometric mean of the two Reynolds like numbers. Marginal stability curves, growth rates versus Reynolds like numbers, and growth rates versus parallel wave numbers are exhibited. A numerical result which appears general is that instability was found to be associated with inflection points in the current profile, though no general analytical proof has emerged. It is possible that nonlinear subcritical three dimensional instabilities may exist, similar to those in Poiseuille and Couette flow.

Dahlburg, R. B.↗

NASA NTRS1983

Spectral multigrid methods for elliptic equations 2

A detailed description of spectral multigrid methods is provided. This includes the interpolation and coarse-grid operators for both periodic and Dirichlet problems. The spectral methods for periodic problems use Fourier series and those for Dirichlet problems are based upon Chebyshev polynomials. An improved preconditioning for Dirichlet problems is given. Numerical examples and practical advice are included.

Zang, T. A.↗

NASA NTRS1982

On the geodetic applications of simultaneous range-differencing to LAGEOS

The possibility of improving the accuracy of geodetic results by use of simultaneously observed ranges to Lageos, in a differencing mode, from pairs of stations was studied. Simulation tests show that model errors can be effectively minimized by simultaneous range differencing (SRD) for a rather broad class of network satellite pass configurations. The methods of least squares approximation are compared with monomials and Chebyshev polynomials and the cubic spline interpolation. Analysis of three types of orbital biases (radial, along- and across track) shows that radial biases are the ones most efficiently minimized in the SRC mode. The degree to which the other two can be minimized depends on the type of parameters under estimation and the geometry of the problem. Sensitivity analyses of the SRD observation show that for baseline length estimations the most useful data are those collected in a direction parallel to the baseline and at a low elevation. Estimating individual baseline lengths with respect to an assumed but fixed orbit not only decreases the cost, but it further reduces the effects of model biases on the results as opposed to a network solution. Analogous results and conclusions are obtained for the estimates of the coordinates of the pole.

Pablis, E. C.↗

NASA NTRS1983

Viscous, resistive magnetohydrodynamic stability computed by spectral techniques

Expansions in Chebyshev polynomials are used to study the linear stability of one-dimensional magnetohydrodynamic quasi-equilibria, in the presence of finite resistivity and viscosity. The method is modeled on the one used by Orszag in accurate computation of solutions of the Orr-Sommerfeld equation. Two Reynolds-like numbers involving Alfven speeds, length scales, kinematic viscosity, and magnetic diffusivity govern the stability boundaries, which are determined by the geometric mean of the two Reynolds-like numbers. Marginal stability curves, growth rates versus Reynolds-like numbers, and growth rates versus parallel wave numbers are exhibited. A numerical result that appears general is that instability has been found to be associated with inflection points in the current profile, though no general analytical proof has emerged. It is possible that nonlinear subcritical three-dimensional instabilities may exist, similar to those in Poiseuille and Couette flow.

Dahlburg, R. B.↗

NASA NTRS1984

Spectral multigrid methods for elliptic equations II

Zang, T. A.↗