A fast digital computer method for recursive estimation of the mean
Algorithm for fast digital computer recursive estimation of mean of random variable
White, R. C., Jr.↗
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GRID3O: Computer program for fast generation of multilevel, three-dimensional boundary-conforming O-type computational grids
A fast algorithm was developed for accurately generating boundary-conforming, three-dimensional, consecutively refined computational grids applicable to arbitrary wing-body and axial turbomachinery geometries. The method is based on using an analytic function to generate two-dimensional grids on a number of coaxial axisymmetric surfaces positioned between the centerbody and the outer radial boundary. These grids are of the O-type and are characterized by quasi-orthogonality, geometric periodicity, and an adequate resolution throughout the flow field. Because the built-in nonorthogonal coordinate stretching and shearing cause the grid lines leaving the blade or wing trailing edge to end at downstream infinity, the numerical treatment of the three-dimensional trailing vortex sheets is simplified.
Dulikravich, D. S.↗
Study of sensor spectral responses and data processing algorithms and architectures for onboard feature identification
A computational model of the deterministic and stochastic processes involved in remote sensing is used to study spectral feature identification techniques for real-time onboard processing of data acquired with advanced earth-resources sensors. Preliminary results indicate that: Narrow spectral responses are advantageous; signal normalization improves mean-square distance (MSD) classification accuracy but tends to degrade maximum-likelihood (MLH) classification accuracy; and MSD classification of normalized signals performs better than the computationally more complex MLH classification when imaging conditions change appreciably from those conditions during which reference data were acquired. The results also indicate that autonomous categorization of TM signals into vegetation, bare land, water, snow and clouds can be accomplished with adequate reliability for many applications over a reasonably wide range of imaging conditions. However, further analysis is required to develop computationally efficient boundary approximation algorithms for such categorization.
Huck, F. O.↗
Optimization using pathwise algorithmic derivatives of electromagnetic shower simulations
Among the well-known methods to approximate derivatives of expectancies computed by Monte-Carlo simulations, averages of pathwise derivatives are often the easiest one to apply. Computing them via algorithmic differentiation typically does not require major manual analysis and rewriting of the code, even for very complex programs like simulations of particle-detector interactions in high-energy physics. However, the pathwise derivative estimator can be biased if there are discontinuities in the program, which may diminish its value for applications. This work integrates algorithmic differentiation into the electromagnetic shower simulation code HepEmShow based on G4HepEm, allowing us to study how well pathwise derivatives approximate derivatives of energy depositions in a sampling calorimeter with respect to parameters of the beam and geometry. We found that when multiple scattering is disabled in the simulation, means of pathwise derivatives converge quickly to their expected values, and these are close to the actual derivatives of the energy deposition. Additionally, we demonstrate the applicability of this novel gradient estimator for stochastic gradient-based optimization in a model example.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Efficient Calculation of a Jitter/Stability Metric
A tool for computing a jitter/stability metric used in NASA requirements statements is developed. An efficient algorithm is given for computing this metric. Two ways of implementing it on a computer are discussed. One is optimized for computational speed while the other sacrifices some speed to conserve memory. Timing studies are given to show that the improvement of computation times using the present algorithm over previously existing techniques can run to several orders of magnitude, and that previous techniques were so costly that the present algorithm represents enabling technology. Further comparisons show that the memory conservative implementation runs at about half the speed of the fast implementation, but can cut the major data storage requirement of the fast implementation by 95-99%, making the algorithm implementable on much smaller computers, such as PC's, than it would be otherwise. Software for both implementations is included in version 2 of the NASA time and frequency domain analysis program PLATSIM.
Giesy, Daniel P.↗
Surface roughness considerations for atmospheric correction of ocean color sensors. I - The Rayleigh-scattering component. II - Error in the retrieved water-leaving radiance
The first step in the Coastal Zone Color Scanner (CZCS) atmospheric-correction algorithm is the computation of the Rayleigh-scattering (RS) contribution, L sub r, to the radiance leaving the top of the atmosphere over the ocean. In the present algorithm, L sub r is computed by assuming that the ocean surface is flat. Calculations of the radiance leaving an RS atmosphere overlying a rough Fresnel-reflecting ocean are presented to evaluate the radiance error caused by the flat-ocean assumption. Simulations are carried out to evaluate the error incurred when the CZCS-type algorithm is applied to a realistic ocean in which the surface is roughened by the wind. In situations where there is no direct sun glitter, it is concluded that the error induced by ignoring the Rayleigh-aerosol interaction is usually larger than that caused by ignoring the surface roughness. This suggests that, in refining algorithms for future sensors, more effort should be focused on dealing with the Rayleigh-aerosol interaction than on the roughness of the sea surface.
Gordon, Howard R.↗
Robust Metric-Aligned Quad-Dominant Meshing Using L(sub p) Centroidal Voronoi Tessellation
We introduce a meshing algorithm that can be used to both generate and adapt meshes for bounded domains in an anisotropic manner. This is particularly beneficial when anisotropic flow features like shock waves or contact discontinuities are present in the computational domain. The algorithm presented in this paper is based upon meshing under the imposed Riemannian metric tensor, which controls the orientation and size of the mesh elements. In this way there is no need for user intervention to recognize these features. We demonstrate that the method indeed aligns the elements with the underlying metric and produces right-angled simplices that can be recombined into quadrilateral elements. The aim is to eventually incorporate this meshing strategy in the monolithic high-order spectral element solver that is currently being developed at NASA Ames. This paper has two main contributions: First, we demonstrate that we can generate quad-dominant metric-aligned meshes for bounded domains using a generalized form of L(sub p)-Centroidal Voronoi Tessellation (L(sub p)-CVT). Unlike previous works, we do not rely on a background mesh and discretize the bounded domain in a hierarchical way by first discretizing the boundaries and then the volume using the underlying metric. Second, we present an alternative for clipping the Voronoi cells on the boundary, which is common practice in CVT-based meshing algorithms, by reconstructing the Voronoi cells using the defined metric field. In this way we avoid the geometrical complexity of the clipping procedure and we show that we evaluate the energy and its gradient correctly. We show that the reconstruction of the computational domain is consistent with the Lloyds’ algorithm that is used to compute the L(sub p)-CVT.
Centroidal↗
A comparison of time-optimal interception trajectories for the F-8 and F-15
The simulation results of a real time control algorithm for onboard computation of time-optimal intercept trajectories for the F-8 and F-15 aircraft are given. Due to the inherent aerodynamic and propulsion differences in the aircraft, there are major differences in their optimal trajectories. The significant difference in the two aircrafts are their flight envelopes. The F-8's optimal cruise velocity is thrust limited, while the F-15's optimal cruise velocity is at the intersection of the Mach and dynamic pressure constraint boundaries. This inherent difference necessitated the development of a proportional thrust controller for use as the F-15 approaches it's optimal cruise energy. Documented here is the application of singular perturbation theory to the trajectory optimization problem, along with a summary of the control algorithms. Numerical results for the two aircraft are compared to illustrate the performance of the minimum time algorithm, and to compute the resulting flight paths.
Calise, Anthony J.↗
mu analysis with real parametric uncertainty
The authors give a broad overview, from a LFT (linear fractional transformation)/mu perspective, of some of the theoretical and practical issues associated with robustness in the presence of real parametric uncertainty, with a focus on computation. Recent results on the properties of mu in the mixed case are reviewed, including issues of NP completeness, continuity, computation of bounds, the equivalence of mu and its bounds, and some direct comparisons with Kharitonov-type analysis methods. In addition, some advances in the computational aspects of the problem, including a novel branch and bound algorithm, are briefly presented together with numerical results. The results suggest that while the mixed mu problem may have inherently combinatoric worst-case behavior, practical algorithms with modest computational requirements can be developed for problems of medium size (less than 100 parameters) that are of engineering interest.
Young, Peter M.↗
Computational strategies for three-dimensional flow simulations on distributed computer systems
An increasing amount of research activity in computational fluid dynamics has been devoted to the development of efficient algorithms for parallel computing systems. The increasing performance to price ratio of engineering workstations has led to research to development procedures for implementing a parallel computing system composed of distributed workstations. This thesis proposal outlines an ongoing research program to develop efficient strategies for performing three-dimensional flow analysis on distributed computing systems. The PVM parallel programming interface was used to modify an existing three-dimensional flow solver, the TEAM code developed by Lockheed for the Air Force, to function as a parallel flow solver on clusters of workstations. Steady flow solutions were generated for three different wing and body geometries to validate the code and evaluate code performance. The proposed research will extend the parallel code development to determine the most efficient strategies for unsteady flow simulations.
Weed, Richard Allen↗
Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment
A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.
Globus, Al↗
Application of an automated machine learning-genetic algorithm (AutoML-GA) coupled with computational fluid dynamics simulations for rapid engine design optimization
In recent years, the use of machine learning-based surrogate models for computational fluid dynamics (CFD) simulations has emerged as a promising technique for reducing the computational cost associated with engine design optimization. However, such methods still suffer from drawbacks. One main disadvantage is that the default machine learning (ML) hyperparameters are often severely suboptimal for a given problem. This has often been addressed by manually trying out different hyperparameter settings, but this solution is ineffective in case of a high-dimensional hyperparameter space. Besides this problem, the amount of data needed for training is also not known a priori. In response to these issues that need to be addressed, the present work describes and validates an automated active learning approach, AutoML-GA, for surrogate-based optimization of internal combustion engines. In this approach, a Bayesian optimization technique is used to find the best machine learning hyperparameters based on an initial dataset obtained from a small number of CFD simulations. Subsequently, a genetic algorithm is employed to locate the design optimum on the ML surrogate surface. In the vicinity of the design optimum, the solution is refined by repeatedly running CFD simulations at the projected optima and adding the newly obtained data to the training dataset. It is demonstrated that AutoML-GA leads to a better optimum with a lower number of CFD simulations, compared to the use of default hyperparameters. The proposed framework offers the advantage of being a more hands-off approach that can be readily utilized by researchers and engineers in industry who do not have extensive machine learning expertise.
Owoyele, Opeoluwa↗
Variational Monte Carlo Calculations of A ≤ 4 Nuclei with an Artificial Neural-Network Correlator Ansatz
Here, the complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where nonperturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to approximate quantum many-body states in condensed matter and chemistry problems. In this work we introduce a neural-network quantum state ansatz to model the ground-state wave function of light nuclei, and approximately solve the nuclear many-body Schrodinger equation. Using efficient stochastic sampling and optimization schemes, our approach extends pioneering applications of ANNs in the field, which present exponentially scaling algorithmic complexity. We compute the binding energies and point-nucleon densities of A ≤ 4 nuclei as emerging from a leading-order pionless effective field theory Hamiltonian. We successfully benchmark the ANN wave function against more conventional parametrizations based on two- and three-body Jastrow functions, and virtually exact Green's function Monte Carlo results.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
General approaches for achieving high speed computations
The basic organizational approach to achieve high speed computations has been to execute several instructions concurrently. Various algorithmic structures and related computer organizations have been identified and used for this purpose. Each of them is better suited for some classes of applications, provides a potential speed-up with respect to the sequential computer, and suffers from degradation factors that reduce the effective speed-up obtained. The basic algorithmic structures are presented, the corresponding computer organizations described and the potential degradation factors identified. Also included are considerations related to the cost of the system and to the corresponding programming methodology.
Lang, T.↗
Tomographic Sparse View Selection Using the View Covariance Loss
Standard computed tomography (CT) reconstruction algorithms such as filtered back projection (FBP) and Feldkamp-Davis-Kress (FDK) require many views for producing high-quality reconstructions, which can slow image acquisition and increase cost in non-destructive evaluation (NDE) applications. Over the past 20 years, a variety of methods have been developed for computing high-quality CT reconstructions from sparse views. However, the problem of how to select the best views for CT reconstruction remains open. In this paper, we present a novel view covariance loss (VCL) function that measures the joint information of a set of views by approximating the normalized mean squared error (NMSE) of the reconstruction. We present fast algorithms for computing the VCL along with an algorithm for selecting a subset of views that approximately minimizes its value. Our experiments on simulated and measured data indicate that for a fixed number of views our proposed view covariance loss selection (VCLS) algorithm results in reconstructions with lower NRMSE, fewer artifacts, and greater accuracy than current alternative approaches.
Lin, Jingsong [Purdue University]↗
The computation of Laplacian smoothing splines with examples
Laplacian smoothing splines (LSS) are presented as generalizations of graduation, cubic and thin plate splines. The method of generalized cross validation (GCV) to choose the smoothing parameter is described. The GCV is used in the algorithm for the computation of LSS's. An outline of a computer program which implements this algorithm is presented along with a description of the use of the program. Examples in one, two and three dimensions demonstrate how to obtain estimates of function values with confidence intervals and estimates of first and second derivatives. Probability plots are used as a diagnostic tool to check for model inadequacy.
Wendelberger, J. G.↗
Quantum-classical hybrid algorithm for the simulation of all-electron correlation
While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗