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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus

Abstract Variational quantum eigensolvers (VQEs) represent a powerful class of hybrid quantum-classical algorithms for computing molecular energies. Various numerical issues exist for these methods, however, including barren plateaus and large numbers of local minima. In this work, we consider the Adaptive, Problem-Tailored Variational Quantum Eiegensolver (ADAPT-VQE) ansätze, and examine how they are impacted by these local minima. We find that while ADAPT-VQE does not remove local minima, the gradient-informed, one-operator-at-a-time circuit construction accomplishes two things: First, it provides an initialization strategy that can yield solutions with over an order of magnitude smaller error compared to random initialization, and which is applicable in situations where chemical intuition cannot help with initialization, i.e., when Hartree-Fock is a poor approximation to the ground state. Second, even if an ADAPT-VQE iteration converges to a local trap at one step, it can still “burrow” toward the exact solution by adding more operators, which preferentially deepens the occupied trap. This same mechanism helps highlight a surprising feature of ADAPT-VQE: It should not suffer optimization problems due to barren plateaus and random initialization. Even if such barren plateaus appear in the parameter landscape, our analysis suggests that ADAPT-VQE avoids such regions by design.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

Propagation of wide bandwidth signals through strongly turbulent ionized media

Analytic and numerical techniques are presented which directly address the problem of propagation of wide bandwidth signals through random ionized media. This work is applicable to the problems of satellite communication and space based radar observation through a disturbed ionospheric propagation channel that would result from a high altitude chemical release or nuclear detonation. An analytic solution is presented for the two-position, two-frequency mutual coherence function for spherical wave propagation in the strong scattering limit. This solution is used to derive simple expressions for the power impulse response function and to determine its relationship to the important parameters of decorrelation distance and coherence bandwidth which describe the disturbed propagation channel. Results for mean time delay and time delay jitter are presented and compared to direct simulation results and to other theoretical calculations. A numerical/analytical solution to the parabolic wave equation is presented in the form of a multiple phase-screen (MPS) propagation simulation. In this very general solution technique, the random medium is divided into a finite number of layers. The field fluctuation through each layer is obtained by replacing the layer by a centrally located thin phase-screen, whose statistical properties are determined from the statistics of the electron-density irregularities. The waveform then propagates from phase-screen to phase-screen via an exact solution to the Fresnel-Kirchnoff equation. For wide bandwidth waveforms, numerical solutions are obtained at a number of discrete frequencies centered about the carrier and then time-domain solutions are obtained by Fourier transform techniques. Detailed results are presented for a number of interesting cases including propagation of a 20 MHz bandwidth signal through a finite barium cloud at a carrier frequency of 100 MHz. One of the major uses of the MPS propagation simulation has been to provide realizations of the received signal after propagation through a disturbed channel. The MPS simulation obtains a general solution of the parabolic wave equation under both weak and strong scattering conditions. A second technique to directly obtain realizations of wide bandwidth waveforms is presented here. This technique is limited to the case of strong scattering but requires only a fraction of the computer resources needed for MPS signal generation. Detailed comparisons of the two signal generation techniques are presented.

Random Media↗
NASA NTRS1992

Frequency response in short thermocouple wires

Theoretical expressions are derived for the steady state frequency response of a thermocouple wire. In particular, the effects of axial heat conduction are demonstrated for a nonuniform wire with unequal material properties and wire diameters across the junction. The amplitude ratio at low frequency omega approaches 0 agrees with the results of Scadron and Warshawsky (1952) for a steady state temperature distribution. Moreover, the frequency response for a nonuniform wire in the limit of infinite length l approaches infinity is shown to reduce to a simple expression that is analogous to the classic first order solution for a thermocouple wire with uniform properties. Theoretical expressions are also derived for the steady state frequency response of a supported thermocouple wire. In particular, the effects of axial heat conduction are demonstrated for both a supported one material wire and a two material wire with unequal material properties across the junction. For the case of a one material supported wire, an exact solution is derived which compares favorably with an approximate expression that only matches temperatures at the support junction. Moreover, for the case of a two material supported wire, an analytical expression is derived that closely correlates numerical results. Experimental measurements are made for the steady state frequency response of a supported thermocouple wire. In particular, the effects of axial heat conduction are demonstrated for both a supported one material wire (type K) and a two material wire (type T) with unequal material properties across the junction. The data for the amplitude ratio and phase angle are correlated to within 10 pct. with the theoretical predictions of Forney and Fralick (1991). This is accomplished by choosing a natural frequency omega sub n for the wire data to correlate the first order response at large gas temperature frequencies. It is found that a large bead size, however, will increase the amplitude ratio at low frequencies but decrease the natural frequency of the wire. The phase angle data are also distorted for imperfect junctions.

Forney, L. J.↗
NASA NTRS2016

Hyperbolic Method for Dispersive PDEs: Same High-Order of Accuracy for Solution, Gradient, and Hessian

In this paper, we introduce a new hyperbolic first-order system for general dispersive partial differential equations (PDEs). We then extend the proposed system to general advection-diffusion-dispersion PDEs. We apply the fourth-order RD scheme of Ref. 1 to the proposed hyperbolic system, and solve time-dependent dispersive equations, including the classical two-soliton KdV and a dispersive shock case. We demonstrate that the predicted results, including the gradient and Hessian (second derivative), are in a very good agreement with the exact solutions. We then show that the RD scheme applied to the proposed system accurately captures dispersive shocks without numerical oscillations. We also verify that the solution, gradient and Hessian are predicted with equal order of accuracy.

Mazaheri, Alireza↗
NASA NTRS2004

2004: Finite-Difference Time Domain Solution of Light Scattering by an Infinite Dielectric Column Immersed in an Absorbing Medium

The two-dimensional (2-D) finite-difference time domain (FDTD) method is applied to calculate light scattering and absorption by an arbitrarily shaped infinite column embedded in an absorbing dielectric medium. A uniaxial perfectly matched layer (UPML) absorbing boundary condition (ABC) is used to truncate the computational domain. The single-scattering properties of the infinite column embedded in the absorbing medium, including scattering phase functions, extinction and absorption efficiencies, are derived using an area integration of the internal field. An exact solution for light scattering and absorption by a circular cylinder in an absorbing medium is used to examine the accuracy of the 2-D UPML FDTD code. With use of a cell size of 1/120 incident wavelength in the FDTD calculations, the errors in the extinction and absorption efficiencies and asymmetry factors from the 2-D UPML FDTD are generally smaller than approx .1%. The errors in the scattering phase functions are typically smaller than approx .4%. Using the 2-D UPML FDTD technique, light scattering and absorption by long noncircular columns embedded in absorbing media can be accurately solved.

Sun, W.↗
NASA NTRS1953

Deflection and Stress Analysis of Thin Solid Wings of Arbitrary Plan Form with Particular Reference to Delta Wings

The structural analysis of arbitrary solid cantilever wings by small-deflection thin-plate theory is reduced to the solution of linear ordinary differential equations by the assumption that the chordwise deflections at any spanwise station may be expressed in the form of a power series in which the coefficients are functions of the spanwise coordinate. If the series is limited to the first two and three terms (that is, if linear and parabolic chordwise deflections, respectively, are assumed), the differential equations for the coefficients are solved exactly for uniformly loaded solid delta wings of constant thickness ratio. For cases for which exact solutions to the differential equations cannot be obtained, a numerical procedure is derived. Experimental deflection and stress data for constant-thickness delta-plate specimens of 45 degree and 60 degree sweep are presented and are found to compare favorably with the present theory.

Stein, Manuel↗
NASA NTRS2011

Robust and Accurate Shock Capturing Method for High-Order Discontinuous Galerkin Methods

A simple yet robust and accurate approach for capturing shock waves using a high-order discontinuous Galerkin (DG) method is presented. The method uses the physical viscous terms of the Navier-Stokes equations as suggested by others; however, the proposed formulation of the numerical viscosity is continuous and compact by construction, and does not require the solution of an auxiliary diffusion equation. This work also presents two analyses that guided the formulation of the numerical viscosity and certain aspects of the DG implementation. A local eigenvalue analysis of the DG discretization applied to a shock containing element is used to evaluate the robustness of several Riemann flux functions, and to evaluate algorithm choices that exist within the underlying DG discretization. A second analysis examines exact solutions to the DG discretization in a shock containing element, and identifies a "model" instability that will inevitably arise when solving the Euler equations using the DG method. This analysis identifies the minimum viscosity required for stability. The shock capturing method is demonstrated for high-speed flow over an inviscid cylinder and for an unsteady disturbance in a hypersonic boundary layer. Numerical tests are presented that evaluate several aspects of the shock detection terms. The sensitivity of the results to model parameters is examined with grid and order refinement studies.

Atkins, Harold L.↗
NASA NTRS2011

Simulation of Benchmark Cases with the Terminal Area Simulation System (TASS)

The hydrodynamic core of the Terminal Area Simulation System (TASS) is evaluated against different benchmark cases. In the absence of closed form solutions for the equations governing atmospheric flows, the models are usually evaluated against idealized test cases. Over the years, various authors have suggested a suite of these idealized cases which have become standards for testing and evaluating the dynamics and thermodynamics of atmospheric flow models. In this paper, simulations of three such cases are described. In addition, the TASS model is evaluated against a test case that uses an exact solution of the Navier-Stokes equations. The TASS results are compared against previously reported simulations of these benchmark cases in the literature. It is demonstrated that the TASS model is highly accurate, stable and robust.

Ahmad, Nashat N.↗
NASA NTRS2011

Simulation of Benchmark Cases with the Terminal Area Simulation System (TASS)

The hydrodynamic core of the Terminal Area Simulation System (TASS) is evaluated against different benchmark cases. In the absence of closed form solutions for the equations governing atmospheric flows, the models are usually evaluated against idealized test cases. Over the years, various authors have suggested a suite of these idealized cases which have become standards for testing and evaluating the dynamics and thermodynamics of atmospheric flow models. In this paper, simulations of three such cases are described. In addition, the TASS model is evaluated against a test case that uses an exact solution of the Navier-Stokes equations. The TASS results are compared against previously reported simulations of these banchmark cases in the literature. It is demonstrated that the TASS model is highly accurate, stable and robust.

Ahmad, Nash'at↗
DOE OSTI2022

A fourth-order phase-field fracture model: Formulation and numerical solution using a continuous/discontinuous Galerkin method

Modeling crack initiation and propagation in brittle materials is of great importance to be able to predict sudden loss of load-carrying capacity and prevent catastrophic failure under severe dynamic loading conditions. Second-order phase-field fracture models have gained wide adoption given their ability to capture the formation of complex fracture patterns, e.g. via crack merging and branching, and their suitability for implementation within the context of the conventional finite element method. Higher-order phase-field models have also been proposed to increase the regularity of the exact solution and thus increase the spatial convergence rate of its numerical approximation. However, they require special numerical techniques to enforce the necessary continuity of the phase field solution. In this paper, we derive a fourth-order phase-field model of fracture in two independent ways; namely, from Hamilton’s principle and from a higher-order micromechanics-based approach. The latter approach is novel, and provides a physical interpretation of the higher-order terms in the model. In addition, we propose a continuous/discontinuous Galerkin (C/DG) method for use in computing the approximate phase-field solution. This method employs Lagrange polynomial shape functions to guarantee -continuity of the solution at inter-element boundaries, and enforces the required regularity with the aid of additional variational and interior penalty terms in the weak form. Finally, the phase-field equation is coupled with the momentum balance equation to model dynamic fracture problems in hyper-elastic materials. Two benchmark problems are presented to compare the numerical behavior of the C/DG method with mixed finite element methods.

42 ENGINEERING↗
DOE OSTI2024

Phase-space methods for neutrino oscillations: Extension to multibeams

The phase-space approach (PSA), which was originally introduced in Lacroix [] to describe neutrino flavor oscillations for interacting neutrinos emitted from stellar objects is extended to describe arbitrary numbers of neutrino beams. The PSA is based on mapping the quantum fluctuations into a statistical treatment by sampling initial conditions followed by independent mean-field evolution. A new method is proposed to perform this sampling that allows treating an arbitrary number of neutrinos in each neutrino beams. We validate the technique successfully and confirm its predictive power on several examples where a reference exact calculation is possible. We show that it can describe many-body effects, such as entanglement and dissipation induced by the interaction between neutrinos. Due to the complexity of the problem, exact solutions can only be calculated for rather limited cases, with a limited number of beams and/or neutrinos in each beam. The PSA approach considerably reduces the numerical cost and provides an efficient technique to accurately simulate arbitrary numbers of beams. Examples of PSA results are given here, including up to 200 beams with time-independent or time-dependent Hamiltonians. We anticipate that this approach will be useful to bridge exact microscopic techniques with more traditional transport theories used in neutrino oscillations. It will also provide important reference calculations for future quantum computer applications where other techniques are not applicable to classical computers. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1994

Stochastic solution to quantum dynamics

The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.

John, Sarah↗
NASA NTRS1995

Evaluation of numerical schemes for the analysis of sound generation by blade-gust interaction

In this investigation three different numerical algorithms have been utilized to compute the flow about a flat plate in the presence of a transverse gust described by a sinusoidal disturbance. The three schemes include the MacCormack explicit finite difference scheme which is second order accurate in both time and space, the Gottlieb and Turkel modification of MacCormack's scheme which is fourth order accurate in space and second order accurate in time, (referred to as the 2-4 scheme), and a two step scheme developed by Bayliss et al. which has second order temporal accuracy and sixth order spatial accuracy (a 2-6 scheme). The flow field results are obtained with these schemes by using the same code with the only difference being the implementation of the respective solution algorithms. The problem is set up so that the sinusoidal disturbance is imposed at the surface of the flat plate as a surface boundary condition. Thus the problem is treated as scattering problem. The computed results include the time average of the acoustic pressure squared along grid lines five points away from the boundaries; distribution throughout the computational domain is monitored at various times. The numerical results are compared with an exact solution obtained by Atassi, Dusey, and Davis.

Scott, J. N.↗
NASA NTRS1987

A generalized procedure for constructing an upwind-based TVD scheme

A generalized formulation for constructing second- and higher-order accurate TVD (total variation diminishing) schemes is presented. A given scheme is made TVD by limiting antidiffusive flux differences with some nonlinear functions, so-called limiters. The general idea of the formulation and its mathematical proof of Harten's TVD conditions is shown by applying the Lax-Wendroff method to a scalar nonlinear equation and constant-coefficient system of conservation laws. For the system of equations, several definitions are derived for the argument used in the limiter function and present their performance to numerical experiments. Then the formulation is formally extended to the nonlinear system of equations. It is demonstrated that use of the present procedure allows easy conversion of existing central or upwind, and second- or higher-order differencing schemes so as to preserve monotonicity and to yield physically admissible solutions. The formulation is simple mathematically as well as numerically; neither matrix-vector multiplication nor Riemann solver is required. Roughly twice as much computational effort is needed as compared to conventional scheme. Although the notion of TVD is based on the initial value problem, application to the steady Euler equations of the formulation is also made. Numerical examples including various ranges of problems show both time- and spatial-accuracy in comparison with exact solutions.

Liou, Meng-Sing↗
DOE OSTI2021

Analytic solutions for Asay foil trajectories with implications for ejecta source models and mass measurements

We consider the trajectory of an Asay foil ejecta diagnostic for scenarios where ejecta are produced at a singly shocked planar surface and fly ballistically through a perfect vacuum to the sensor. We do so by building upon a previously established mathematical framework derived for the analytic study of stationary sensors. First, we derive the momentum conservation equation for the problem, in a form amenable to accelerating sensors, in terms of a generic ejecta source model. The result is an integrodifferential equation of motion for the foil trajectory. This equation yields an easily calculable closed-form implicit solution for the foil trajectory in instant-production scenarios. From there, we derive a boundary condition that particle velocity distributions must satisfy if their associated foil trajectories are to exhibit a smooth initial acceleration, as occurs in some experiments. This condition is identical to one derived previously from a consideration of piezoelectric voltage data obtained in similar experiments. We also compare techniques for inferring accumulated ejecta masses from foil trajectories, first by deriving the exact solution, and then by quantifying the error imposed by a frequently used approximate solution (both subject to the assumption of instantaneous ejecta production). Finally, we examine the common practice of presenting inferred cumulative ejecta masses as a function of implied ejecta velocity, establishing the conditions under which this methodology is most meaningful.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Fast & accurate emulation of two-body scattering observables without wave functions

We combine Newton's variational method with ideas from eigenvector continuation to construct a fast & accurate emulator for two-body scattering observables. The emulator will facilitate the application of rigorous statistical methods for interactions that depend smoothly on a set of free parameters. Our approach begins with a trial K or T matrix constructed from a small number of exact solutions to the Lippmann–Schwinger equation. Subsequent emulation only requires operations on small matrices. We provide several applications to short-range potentials with and without the Coulomb interaction and partial-wave coupling. It is shown that the emulator can accurately extrapolate far from the support of the training data. When used to emulate the neutron-proton cross section with a modern chiral interaction as a function of 26 free parameters, it reproduces the exact calculation with negligible error and provides an over 300x improvement in CPU time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1983

Time domain response envelope for structural dynamic systems

A transient envelope solution method is developed for payload structural systems. This method requires that the external forcing functions are decomposed into a quasi-static part and a dynamic part. The amplitude of the peak envelope and the corresponding varying frequencies for the generalized forcing functions are required for obtaining the response envelopes. The proposed method is applied to a sample problem as well as a spacecraft structural system and the results are in good agreement with the exact solution.

Chen, J.-C.↗
NASA NTRS1983

Ultrasonic attenuation of a void-containing medium for very long wavelengths

Ultrasonic longitudinal through-thickness attenuation in an isotropic medium due to scattering by randomly distributed voids is considered analytically. The attenuation is evaluated on the assumption of no interaction between voids. The scattered power is assumed to be entirely lost, thus accounting for the ultrasonic attenuation. The scattered power due to the presence of a void is described in terms of the scattering cross section of the void. An exact solution exists for the scattering cross section of a spherical void. An approximate solution for the scattering cross section of an ellipsoidal void is developed based on the so-called Born approximation commonly used in quantum mechanics. This approximate solution is valid for k sub p a sub i 1, where k sub p is the wave number of the incident longitudinal wave and a sub i is the largest dimension of the void. It is found that the shape of the void has negligible effect on the scattering cross section and that only the volume of the void is important. Thus, it is noted that in cases where k sup p a sub i 1, the exact scattering cross section of a spherical void having the same volume as an arbitrarily shaped void can be used for evaluating ultrasonic attenuation.

Williams, J. H., Jr.↗