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At least 685 records · Page 38

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DOE OSTI2019

Improving the efficiency of G 0 W 0 calculations with approximate spectral decompositions of dielectric matrices

Recently, it was shown that the calculation of quasiparticle energies using the G 0 W 0 approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb interaction in terms of the eigenstates of the static dielectric matrix. Avoiding the evaluation of virtual electronic states leads to improved efficiency and ease of convergence of G 0 W 0 calculations. Here, we propose a further improvement of the efficiency of these calculations, based on an approximation of density-density response functions of molecules and solids. The approximation relies on the calculation of a subset of eigenvectors of the dielectric matrix using the kinetic operator instead of the full Hamiltonian, and it does not lead to any substantial loss of accuracy for the quasiparticle energies. The computational savings introduced by this approximation depend on the system, and they become more substantial as the number of electrons increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Essentially nonoscillatory postprocessing filtering methods

High order accurate centered flux approximations used in the computation of numerical solutions to nonlinear partial differential equations produce large oscillations in regions of sharp transitions. Here, we present a new class of filtering methods denoted by Essentially Nonoscillatory Least Squares (ENOLS), which constructs an upgraded filtered solution that is close to the physically correct weak solution of the original evolution equation. Our method relies on the evaluation of a least squares polynomial approximation to oscillatory data using a set of points which is determined via the ENO network. Numerical results are given in one and two space dimensions for both scalar and systems of hyperbolic conservation laws. Computational running time, efficiency, and robustness of method are illustrated in various examples such as Riemann initial data for both Burgers' and Euler's equations of gas dynamics. In all standard cases, the filtered solution appears to converge numerically to the correct solution of the original problem. Some interesting results based on nonstandard central difference schemes, which exactly preserve entropy, and have been recently shown generally not to be weakly convergent to a solution of the conservation law, are also obtained using our filters.

Lafon, F.↗

NASA NTRSDate not supplied

High-fidelity Modeling and Visualizing of Solar Radiation Pressure A Framework for High-fidelity Analysis

Solar Radiation Pressure (SRP) is the force produced by the impact of sunlight photons on the surface of the spacecraft. This extra force, despite being small,plays an important role on trajectory design and orbit determination. In this pa-per we present an open-source tool that enables the user to compute high-fidelity approximations of SRP accelerations for a given spacecraft using ray-tracing techniques. The tool also allows the user to compare between different fidelity levels and different models like the N-plate or the cannonball finding a trade-off on the SRP accuracy between computation time and accuracy.

Leandro Zardain↗

NASA NTRS1983

Development of a multiple-parameter nonlinear perturbation procedure for transonic turbomachinery flows: Preliminary application to design/optimization problems

An investigation was conducted to continue the development of perturbation procedures and associated computational codes for rapidly determining approximations to nonlinear flow solutions, with the purpose of establishing a method for minimizing computational requirements associated with parametric design studies of transonic flows in turbomachines. The results reported here concern the extension of the previously developed successful method for single parameter perturbations to simultaneous multiple-parameter perturbations, and the preliminary application of the multiple-parameter procedure in combination with an optimization method to blade design/optimization problem. In order to provide as severe a test as possible of the method, attention is focused in particular on transonic flows which are highly supercritical. Flows past both isolated blades and compressor cascades, involving simultaneous changes in both flow and geometric parameters, are considered. Comparisons with the corresponding exact nonlinear solutions display remarkable accuracy and range of validity, in direct correspondence with previous results for single-parameter perturbations.

Stahara, S. S.↗

DOE OSTI2020

Optimization of Simultaneous Measurement for Variational Quantum Eigensolver Applications

Variational quantum eigensolver (VQE) is a promising algorithm suitable for near-term quantum computers. VQE aims to approximate solutions to exponentially-sized optimization problems by executing a polynomial number of quantum sub-problems. However, the number of subproblems scales as N-4 for typical problems of interest-a daunting growth rate that poses a serious limitation for emerging applications such as quantum computational chemistry. We mitigate this issue by exploiting the simultaneous measurability of subproblems corresponding to commuting terms. Our technique transpiles VQE instances into a format optimized for simultaneous measurement, ultimately yielding 8-30x lower cost. Our work also encompasses a synthesis tool for compiling simultaneous measurement circuits with minimal overhead. We demonstrate experimental validation of our techniques by estimating the ground state energy of deuteron with a quantum computer. We also investigate the underlying statistics of simultaneous measurement and devise an adaptive strategy for mitigating harmful covariance terms.

quantum computing↗

DOE OSTI2018

Automated Mapping of a Plane Curvilinear Contour by a Smooth Set of Arcs in Rotary and Deep Extrusion

The use of smooth continuous approximating curves consisting of arcs of circles to solve production problems is considered. A relatively simple and efficient recurrent algorithm is developed for use with Kompas-3D, MS Excel, and other software. The algorithm is based on the property of the bisector of a triangle. An analytical form of the approximating curve is determined. A real-time graphic interactive interface in Kompas-3D software is derived. Some irregular mapping situations are described. Practical results are outlined.

42 ENGINEERING↗

NASA NTRS1988

High speed inlet calculations with real gas effects

A 2-D steady-state Navier-Stokes solver has been upgraded to include the effects of frozen and equilibrium air chemistry for applications to high speed flight vehicles. To provide a computationally economical first order approximation to the high temperature physics, variable thermodynamic data is used for the chemically frozen mode to allow for a variation with temperature of the air specific heats and enthalpy. For calculations involving air in chemical equilibrium, a specially modified version of the NASA Lewis Chemical Equilibrium Code, CEC, is used to compute the chemical composition and resultant thermochemical properties. The upgraded solver is demonstrated by comparing results from calorically perfect (C sub p=constant), thermally perfect (frozen) and equilibrium air calculations for a variety of geometries, and flight Mach numbers.

Coirier, William J.↗

NASA NTRS1988

High speed inlet calculations with real gas effects

Coirier, William J.↗

DOE OSTI2025

Multi-plane moment-of-fluid interface reconstruction in 3D

Moment-of-fluid (MOF) methods for interface reconstruction approximate the region occupied by material in each mesh element only through reference to its geometric moments. Here, we present a 3D MOF method that represents the material (POM) in each cell as the convex intersection of the cell and multiple half-spaces, each selected to minimize the least-squares error between computed moments of the approximated material and provided reference moments. This optimization problem is highly non-linear and non-convex, making the numerical result very sensitive to the initial guess. To create an effective initial guess in each cell, we construct an ellipsoid from 0th–2nd order reference moments such that its shape corresponds with that of the POM. Within this ellipsoid we inscribe a polyhedron, and initialize the minimization problem with the half-spaces defined by each of its faces. The inscribed polyhedron has minimally 4 faces, and using up to 3rd order moments permits optimization over up to 20 unknown values. We therefore define MOF methods that utilize 4, 5, or 6 half-spaces, correspondingly initialized with the faces of a single inscribed tetrahedron, triangular prism, or hexahedron. Stability of the non-linear optimization is further improved with a prepossessing step that normalizes the reference moments according to the axes of the reference ellipsoid. Using this approach, the non-linear least-squares solver reliably converges to a near-global minimum from a single initial guess. We demonstrate accuracy and robustness using single-cell and multi-cell examples over a wide spectrum of geometry. In particular, we demonstrate our ability to exactly reproduce several important and complex features defined by up to four half-spaces, such as corners, filaments, filament tips, and embedded material in the cell.

3D interface reconstruction↗

DOE OSTI2021

Classical symmetries and the Quantum Approximate Optimization Algorithm

Here, we study the relationship between the Quantum Approximate Optimization Algorithm (QAOA) and the underlying symmetries of the objective function to be optimized. Our approach formalizes the connection between quantum symmetry properties of the QAOA dynamics and the group of classical symmetries of the objective function. The connection is general and includes but is not limited to problems defined on graphs. We show a series of results exploring the connection and highlight examples of hard problem classes where a nontrivial symmetry subgroup can be obtained efficiently. In particular, we show how classical objective function symmetries lead to invariant measurement outcome probabilities across states connected by such symmetries, independent of the choice of algorithm parameters or number of layers. To illustrate the power of the developed connection, we apply machine learning techniques toward predicting QAOA performance based on symmetry considerations. We provide numerical evidence that a small set of graph symmetry properties suffices to predict the minimum QAOA depth required to achieve a target approximation ratio on the MaxCut problem, in a practically important setting where QAOA parameter schedules are constrained to be linear and hence easier to optimize.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1997

Numerical Computation of Sensitivities and the Adjoint Approach

We discuss the numerical computation of sensitivities via the adjoint approach in optimization problems governed by differential equations. We focus on the adjoint problem in its weak form. We show how one can avoid some of the problems with the adjoint approach, such as deriving suitable boundary conditions for the adjoint equation. We discuss the convergence of numerical approximations of the costate computed via the weak form of the adjoint problem and show the significance for the discrete adjoint problem.

Lewis, Robert Michael↗

NASA NTRS2004

Conservative Analytical Collision Probability for Design of Orbital Formations

The literature offers a number of approximations for analytically and/or efficiently computing the probability of collision between two space objects. However, only one of these techniques is a completely analytical approximation that is suitable for use in the preliminary design phase, when it is more important to quickly analyze a large segment of the trade space than it is to precisely compute collision probabilities. Unfortunately, among the types of formations that one might consider, some combine a range of conditions for which this analytical method is less suitable. This work proposes a simple, conservative approximation that produces reasonable upper bounds on the collision probability in such conditions. Although its estimates are much too conservative under other conditions, such conditions are typically well suited for use of the existing method.

Carpenter, J. Russell↗

NASA NTRS2004

Conservative Analytical Collision Probabilities for Orbital Formation Flying

Carpenter, J. Russell↗

DOE OSTI2023

A unified and constructive framework for the universality of neural networks

Abstract One of the reasons why many neural networks are capable of replicating complicated tasks or functions is their universal approximation property. Though the past few decades have seen tremendous advances in theories of neural networks, a single constructive and elementary framework for neural network universality remains unavailable. This paper is an effort to provide a unified and constructive framework for the universality of a large class of activation functions including most of the existing ones. At the heart of the framework is the concept of neural network approximate identity (nAI). The main result is as follows: any nAI activation function is universal in the space of continuous functions on compacta. It turns out that most of the existing activation functions are nAI, and thus universal. The framework induces several advantages over the contemporary counterparts. First, it is constructive with elementary means from functional analysis, probability theory, and numerical analysis. Second, it is one of the first unified and constructive attempts that is valid for most of the existing activation functions. Third, it provides new proofs for most activation functions. Fourth, for a given activation and error tolerance, the framework provides precisely the architecture of the corresponding one-hidden neural network with a predetermined number of neurons and the values of weights/biases. Fifth, the framework allows us to abstractly present the first universal approximation with a favorable non-asymptotic rate. Sixth, our framework also provides insights into the developments, and hence providing constructive derivations, of some of the existing approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Least-squares solutions of generalized inverse eigenvalue problem over Hermitian–Hamiltonian matrices with a submatrix constraint

In this paper, a gradient-based iterative algorithm is proposed for finding the least-squares solutions of the following constrained generalized inverse eigenvalue problem: given X∈C{sup n×m}, Λ=diag(λ{sub 1},λ{sub 2},…,λ{sub m})∈C{sup m×m}, find A{sup ∗},B{sup ∗}∈C{sup n×n}, such that ∥AX−BXΛ∥ is minimized, where A{sup ∗},B{sup ∗} are Hermitian–Hamiltonian except for a special submatrix. For any initial constrained matrices, a solution pair (A{sup ∗},B{sup ∗}) can be obtained in finite iteration steps by this iterative algorithm in the absence of roundoff errors. The least-norm solution can be obtained by choosing a special kind of initial matrix pencil. In addition, the unique optimal approximation solution to a given matrix pencil in the solution set of the above problem can also be obtained. A numerical example is given to show the efficiency of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1980

The Spacelab Experiment Interface Device (SEID)

The Spacelab experiment interface device (SEID) is described which simulates the electrical, and logical connections of the Spacelab remote acquisition unit (RAU), the interface functions of the Spacelab experiment computer software, and the electrical aspects of the high rate multiplexer. Simulated RAU interfaces include PCM serial channels (up to four), user time clock (UTC), flexible inputs (up to 128) and discrete outputs (up to 64). Connectors are logically compatible with the rau. be instructed to execute sequences of input/output commands to the RAU, similar to those performed during flight. This approximation of the experiment computer software is adequate to detect interface problems and prevent these from occurring during Spacelab payload integration. The SEID hardware is a microprocessor based system, utilizing an 8085 microprocessor with 6K of PROM and 4K of static RAM. The basic unit is augmented with an LSI-11 microcomputer to provide disk storage and a more dynamic environment for generation of control data. A simulation of the general monitoring loop is provided to emulate Spacelab system timing.

Kallus, R.↗

DOE OSTI2023

Data-driven, structure-preserving approximations to entropy-based moment closures for kinetic equations

In this study, we present a data-driven approach for approximating entropy-based closures of moment systems from kinetic equations. The proposed closure learns the entropy function by fitting the map between the moments and the entropy of the moment system, and thus does not depend on the spacetime discretization of the moment system or specific problem configurations such as initial and boundary conditions. With convex and C 2 approximations, this data-driven closure inherits several structural properties from entropy-based closures, such as entropy dissipation, hyperbolicity, and H-Theorem. We construct convex approximations to the Maxwell–Boltzmann entropy using convex splines and neural networks, test them on the plane source benchmark problem for linear transport in slab geometry, and compare the results to the standard, entropy-based systems which solve a convex optimization problem to find the closure. Numerical results indicate that these data-driven closures provide accurate solutions in much less computation time than that required by the optimization routine.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1981

N-stream approximations to radiative transfer

Schuster's two-stream approximation (1905) is first derived from Chandrasekhar's radiative transfer equation (1950), and then extended to an arbitrary number of streams. The resulting technique for solving the transfer function similar to the discrete ordinate and spherical harmonic methods, is useful for modeling atmospheres with complicated phase functions and moderate optical depths. The resulting n coupled linear differential equations are simple and consume less computer time than other approximations, yet have the same required accuracy. The approximation is also flexible with respect to the choice of patch functions, and no approximations are made on the form of the phase function, other than its expansion into Legendre polynomials. A four-stream approximation is evaluated for a Henyey-Greenstein phase function with an asymmetry factor equal to 0.5.

Acquista, C.↗