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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 379 records · Page 21
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NASA NTRS2004

Improved Discrete Approximation of Laplacian of Gaussian

An improved method of computing a discrete approximation of the Laplacian of a Gaussian convolution of an image has been devised. The primary advantage of the method is that without substantially degrading the accuracy of the end result, it reduces the amount of information that must be processed and thus reduces the amount of circuitry needed to perform the Laplacian-of- Gaussian (LOG) operation. Some background information is necessary to place the method in context. The method is intended for application to the LOG part of a process of real-time digital filtering of digitized video data that represent brightnesses in pixels in a square array. The particular filtering process of interest is one that converts pixel brightnesses to binary form, thereby reducing the amount of information that must be performed in subsequent correlation processing (e.g., correlations between images in a stereoscopic pair for determining distances or correlations between successive frames of the same image for detecting motions). The Laplacian is often included in the filtering process because it emphasizes edges and textures, while the Gaussian is often included because it smooths out noise that might not be consistent between left and right images or between successive frames of the same image.

Shuler, Robert L., Jr.↗
DOE OSTI2023

An analytic approach to quasinormal modes for coupled linear systems

Quasinormal modes describe the ringdown of compact objects deformed by small perturbations. In generic theories of gravity that extend General Relativity, the linearized dynamics of these perturbations is described by a system of coupled linear differential equations of second order. We first show, under general assumptions, that such a system can be brought to a Schrödinger-like form. We then devise an analytic approximation scheme to compute the spectrum of quasinormal modes. We validate our approach using a toy model with a controllable mixing parameter ε and showing that the analytic approximation for the fundamental mode agrees with the numerical computation when the approximation is justified. The accuracy of the analytic approximation is at the (sub-) percent level for the real part and at the level of a few percent for the imaginary part, even when ε is of order one. Our approximation scheme can be seen as an extension of the approach of Schutz and Will [1] to the case of coupled systems of equations, although our approach is not phrased in terms of a WKB analysis, and offers a new viewpoint even in the case of a single equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Approximate Boltzmann distributions in quantum approximate optimization

Approaches to compute or estimate the output probability distributions from the quantum approximate optimization algorithm (QAOA) are needed to assess the likelihood it will obtain a quantum computational advantage. We analyze output from QAOA circuits solving 7200 random MaxCut instances, with $n$ = 14–23 qubits and depth parameter $p$ ≤ 12 and find that the average basis state probabilities follow approximate Boltzmann distributions: The average probabilities scale exponentially with their energy (cut value), with a peak at the optimal solution. Furthermore, we describe the rate of exponential scaling or effective temperature in terms of a series with a leading-order term $T$ ~ $C$ min /$n$ $\sqrt{p}$, with $C$ min the optimal solution energy. Using this scaling, we generate approximate output distributions with up to 38 qubits and find these give accurate accounts of important performance metrics in cases we can simulate exactly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Implicit finite difference simulation of flow about arbitrary geometries with application to airfoils

Finite difference procedures are used to solve either the Euler equations or the 'thin layer' Navier-Stokes equations subject to arbitrary boundary conditions. An automatic grid generation program is employed, and because an implicit finite difference algorithm for the flow equations is used, time steps are not severely limited when grid points are finely distributed. Computational efficiency and compatibility to vectorized computer processors is maintained by use of approximate factorization techniques. Computed results for both inviscid and viscous flow about airfoils are described and compared to various known solutions.

Steger, J. L.↗
NASA NTRS1972

Comparison of some approximations for isotropic turbulence.

Study of several related turbulence approximations with regard to dynamical properties and agreement of numerical predictions with laboratory and computer experiments. The approximations considered include the direct-interaction equations (Kraichnan, 1964), Herring's (1966) self-consistent-field theory, a generalization of Edwards' (1964) theory, the abridged Lagrangian-history, direct-interaction approximation (Kraichnan, 1966), the test-field model (Kraichnan, 1971), and an approximation, not previously described, in which one velocity field passively suffers convection by another. Most of the cited approximations are representable by stochastic model equations for the velocity amplitude. Explicit constructions are given for the stochastic models, in a form that can be approximated on a digital computer. These constructions are used to discuss the physical and mathematical differences between the model dynamics and actual Navier-Stokes dynamics.-

Herring, J. R.↗
NASA NTRS1994

Vibration suppression with approximate finite dimensional compensators for distributed systems: Computational methods and experimental results

Based on a distributed parameter model for vibrations, an approximate finite dimensional dynamic compensator is designed to suppress vibrations (multiple modes with a broad band of frequencies) of a circular plate with Kelvin-Voigt damping and clamped boundary conditions. The control is realized via piezoceramic patches bonded to the plate and is calculated from information available from several pointwise observed state variables. Examples from computational studies as well as use in laboratory experiments are presented to demonstrate the effectiveness of this design.

Banks, H. T.↗
DOE OSTI2023

Introducing the embedded random phase approximation: H 2 dissociative adsorption on Cu(111) as an exemplar

The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. Further, we explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H 2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078–7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208–3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
NASA NTRS1977

Computational tests of angular momentum decoupling approximations for pressure broadening cross sections

The utility of several approximate scattering methods for predicting collision induced spectral pressure broadening has been tested by comparison with accurate close coupling results. In particular, broadening of the pure rotational spectra of HD, HCl, CO, and HCN - all perturbed by low energy collisions with He atoms - has been computed using the effective potential formalism of Rabitz, the decoupled l-dominant approximation of DePristo and Alexander, and the j(2)-conserving coupled states method of McGuire and Kouri. For this last method, pressure broadening cross sections have been obtained with the new, correct expression recently derived by Goldflam and Kouri as well as with an earlier formalism based on an incorrect labeling of the scattering matrices. These methods were found to be generally diasppointing for predicting pressure broadening with the exception of the new, correctly formulated j(2)-conserving coupled states method which was found to agree quantitatively (better than 5%) with close coupling values for all cases studied.

Green, S.↗
NASA NTRS1984

Approximate-factorization algorithms - Theory and applications in viscous-flow computations

A systematic development of implicit approximate-factorization algorithms in delta form for both unsteady and steady viscous flow is presented. The algorithms are cast in conservation-law form and simplified by using a thin-layer approximation to the governing equations. The implementation of implicit surface viscous boundary conditions is discussed in detail, and an example is presented illustrating the advantage of using the implicit boundary conditions. Three-dimensional results from the steady form of the algorithm are presented and compared with experimental data.

Chaussee, D. S.↗
NASA NTRS2013

Spectral Element Method for the Simulation of Unsteady Compressible Flows

This work uses a discontinuous-Galerkin spectral-element method (DGSEM) to solve the compressible Navier-Stokes equations [1{3]. The inviscid ux is computed using the approximate Riemann solver of Roe [4]. The viscous fluxes are computed using the second form of Bassi and Rebay (BR2) [5] in a manner consistent with the spectral-element approximation. The method of lines with the classical 4th-order explicit Runge-Kutta scheme is used for time integration. Results for polynomial orders up to p = 15 (16th order) are presented. The code is parallelized using the Message Passing Interface (MPI). The computations presented in this work are performed using the Sandy Bridge nodes of the NASA Pleiades supercomputer at NASA Ames Research Center. Each Sandy Bridge node consists of 2 eight-core Intel Xeon E5-2670 processors with a clock speed of 2.6Ghz and 2GB per core memory. On a Sandy Bridge node the Tau Benchmark [6] runs in a time of 7.6s.

Diosady, Laslo Tibor↗
NASA NTRS1999

Sensitivity Analysis for Coupled Aero-structural Systems

A novel method has been developed for calculating gradients of aerodynamic force and moment coefficients for an aeroelastic aircraft model. This method uses the Global Sensitivity Equations (GSE) to account for the aero-structural coupling, and a reduced-order modal analysis approach to condense the coupling bandwidth between the aerodynamic and structural models. Parallel computing is applied to reduce the computational expense of the numerous high fidelity aerodynamic analyses needed for the coupled aero-structural system. Good agreement is obtained between aerodynamic force and moment gradients computed with the GSE/modal analysis approach and the same quantities computed using brute-force, computationally expensive, finite difference approximations. A comparison between the computational expense of the GSE/modal analysis method and a pure finite difference approach is presented. These results show that the GSE/modal analysis approach is the more computationally efficient technique if sensitivity analysis is to be performed for two or more aircraft design parameters.

Giunta, Anthony A.↗
NASA NTRS2003

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Good, Brian S.↗
DOE OSTI2026

Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry

Here, a series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol –1 , kJ mol –1 , and 20 cm –1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH 4 test suite. A specific set of circumstances where MP2, without empirical scaling, may be used as an effective intermediate in the first two of these accuracy ranges was determined. However, SDQ-MP4, a method long used in pursuit of kcal mol –1 accuracy but relatively unstudied in the subchemical accuracy community, offers significant improvement over the quality of MP2 as a basis-set intermediate at significantly reduced cost compared to CCSD. Given this, we argue for SDQ-MP4 as the de facto CCSD basis-set intermediate in sub-chemical accuracy calculations when CCSD in a desired basis set becomes unaffordable. We additionally report on a “CBS-like” scheme, where MP2 and SDQ-MP4 are used in conjunction to create a “cheap” three-part approximation of large CCSD basis set limits. The data for the CCSD approximation schemes are organized in such a way that model chemistry developers can locate an analog of their current approach for the CCSD basis set limit and explore alternative intermediates that either decrease computational cost or increase computational accuracy. We also show, for a handful of molecules, that SDQ-MP4 shows promise as an effective basis-set intermediate for harmonic and fundamental frequency computations, allowing for zero-point corrections of nearly CCSD(T)/ANO1 quality using simple composite methods that only require CCSD(T)/ANO0.

Thorpe, James H. [Argonne National Laboratory (ANL↗
DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗
NASA NTRS2008

Approximation of Failure Probability Using Conditional Sampling

In analyzing systems which depend on uncertain parameters, one technique is to partition the uncertain parameter domain into a failure set and its complement, and judge the quality of the system by estimating the probability of failure. If this is done by a sampling technique such as Monte Carlo and the probability of failure is small, accurate approximation can require so many sample points that the computational expense is prohibitive. Previous work of the authors has shown how to bound the failure event by sets of such simple geometry that their probabilities can be calculated analytically. In this paper, it is shown how to make use of these failure bounding sets and conditional sampling within them to substantially reduce the computational burden of approximating failure probability. It is also shown how the use of these sampling techniques improves the confidence intervals for the failure probability estimate for a given number of sample points and how they reduce the number of sample point analyses needed to achieve a given level of confidence.

Giesy. Daniel P.↗
NASA NTRS1981

Study of high speed complex number algorithms

A method of evaluating the radiation integral on the curved surface of a reflecting antenna is presented. A three dimensional Fourier transform approach is used to generate a two dimensional radiation cross-section along a planer cut at any angle phi through the far field pattern. Salient to the method is an algorithm for evaluating a subset of the total three dimensional discrete Fourier transform results. The subset elements are selectively evaluated to yield data along a geometric plane of constant. The algorithm is extremely efficient so that computation of the induced surface currents via the physical optics approximation dominates the computer time required to compute a radiation pattern. Application to paraboloid reflectors with off-focus feeds in presented, but the method is easily extended to offset antenna systems and reflectors of arbitrary shapes. Numerical results were computed for both gain and phase and are compared with other published work.

Heisler, R.↗