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DOE OSTI2024

Robust Tensor Hypercontraction of the Particle–Particle Ladder Term in Equation-of-Motion Coupled Cluster Theory

One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of coupled-cluster methods by representation of a four-dimensional tensor of electron-repulsion integrals in terms of five two-dimensional matrices. Pierce et al. have already shown that the application of a robust form of THC to the particle–particle ladder (PPL) term reduces the cost of this term in couple-cluster singles and doubles (CCSD) from O(N 6 ) to O(N 5 ) with negligible errors in energy with respect to the density-fitted variant. In this work, we have implemented the least-squares variant of THC (LS-THC) which does not require a nonlinear tensor factorization, including the robust form (R-LS-THC), for the calculation of the excitation and electron attachment energies using equation-of-motion coupled cluster methods EOMEE-CCSD and EOMEA-CCSD, respectively. We have benchmarked the effect of the R-LS-THC-PPL approximation on excitation energies using the comprehensive QUEST database and the accuracy of electron attachment energies using the NAB22 database. Here, we find that errors on the order of 1 meV are achievable with a reduction in total calculation time of approximately 5x.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A Data-Driven Approach for High-Impedance Fault Localization in Distribution Systems [SWR-24-13]

This software provides a data-driven approach for efficiently identifying high impedance faults (HIFs) in distribution systems. To tackle the nonlinearity of the voltage current trajectory of HIFs, we first formulate linear least squares problems to approximate the trajectory with piecewise functions. Then we collect the function features of all segments as inputs and use the support vector machine approach to efficiently identify HIFs at different locations.

Zhou, Yuqi↗

DOE OSTI2023

Bayesian Monte Carlo Evaluation of Imperfect (n, 233 U) Data and Model

Conventional nuclear data evaluation methods using generalized linear least squares make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate to minimize the cost function (even for nonlinear models); the model (e.g., of neutron cross section) and experimental data (including covariance data) are without defect and prior PDFs of parameters and measured data are known perfectly. Neglect of covariance between model parameters and measured data in conventional evaluations contributes to imperfections. These assumptions are inherent to the generalized linear least squares minimization method commonly used for resolved resonance region neutron cross section evaluations but are often not justified due to the presence of non-normal PDFs, nonlinear models (e.g., R-matrix formalism), and inherent imperfections in data and models (e.g., imperfect covariance data). Here, these assumptions are removed in a mathematical framework of Bayes’ theorem, which is implemented using the Metropolis-Hastings Monte Carlo method. Most importantly, new parameters are introduced to parameterize discrepancies between the theoretical model and measured data to quantify judgement about discrepancies or imperfections in a reproducible manner. An evaluation of 233U in the eV region using the ENDF-B/VIII.0 library and transmission data (Guber et al.) is presented, and posterior parameters are compared to those obtained by conventional evaluation methods. This example illustrates the effects of removing the most harmful assumption: that of model-data perfection.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Joint effects of climate, tree size, and year on annual tree growth derived from tree–ring records of ten globally distributed forests

Tree rings provide an invaluable long-term record for understanding how climate and other drivers shape tree growth and forest productivity. However, conventional tree-ring analysis methods were not designed to simultaneously test effects of climate, tree size, and other drivers on individual growth. This has limited the potential to test ecologically relevant hypotheses on tree growth sensitivity to environmental drivers and their interactions with tree size. Here, we develop and apply a new method to simultaneously model nonlinear effects of primary climate drivers, reconstructed tree diameter at breast height (DBH), and calendar year in generalized least squares models that account for the temporal autocorrelation inherent to each individual tree's growth. We analyze data from 3811 trees representing 40 species at 10 globally distributed sites, showing that precipitation, temperature, DBH, and calendar year have additively, and often interactively, influenced annual growth over the past 120 years. Growth responses were predominantly positive to precipitation (usually over ≥3-month seasonal windows) and negative to temperature (usually maximum temperature, over ≤3-month seasonal windows), with concave-down responses in 63% of relationships. Climate sensitivity commonly varied with DBH (45% of cases tested), with larger trees usually more sensitive. Trends in ring width at small DBH were linked to the light environment under which trees established, but basal area or biomass increments consistently reached maxima at intermediate DBH. Accounting for climate and DBH, growth rate declined over time for 92% of species in secondary or disturbed stands, whereas growth trends were mixed in older forests. These trends were largely attributable to stand dynamics as cohorts and stands age, which remain challenging to disentangle from global change drivers. By providing a parsimonious approach for characterizing multiple interacting drivers of tree growth, our method reveals a more complete picture of the factors influencing growth than has previously been possible.

generalized least squares (GLS)↗

NASA NTRS2003

Kernel PLS-SVC for Linear and Nonlinear Discrimination

A new methodology for discrimination is proposed. This is based on kernel orthonormalized partial least squares (PLS) dimensionality reduction of the original data space followed by support vector machines for classification. Close connection of orthonormalized PLS and Fisher's approach to linear discrimination or equivalently with canonical correlation analysis is described. This gives preference to use orthonormalized PLS over principal component analysis. Good behavior of the proposed method is demonstrated on 13 different benchmark data sets and on the real world problem of the classification finger movement periods versus non-movement periods based on electroencephalogram.

Rosipal, Roman↗

NASA NTRS1985

On a variational approach to some parameter estimation problems

Examples (1-D seismic, large flexible structures, bioturbation, nonlinear population dispersal) in which a variation setting can provide a convenient framework for convergence and stability arguments in parameter estimation problems are considered. Some of these examples are 1-D seismic, large flexible structures, bioturbation, and nonlinear population dispersal. Arguments for convergence and stability via a variational approach of least squares formulations of parameter estimation problems for partial differential equations is one aspect of the problem considered.

Banks, H. T.↗

NASA NTRS1985

On a variational approach to some parameter estimation problems

Banks, H. T.↗

NASA NTRS1971

State estimation with small nonlinearities

A variety of techniques is available for estimating the states of nonlinear dynamic systems from noisy data. The differences among several of these procedures in the presence of small dynamic and observational nonlinearities are investigated. Four discrete estimation algorithms are analyzed. The first is a strictly least square estimator, while the others are recursive algorithms similar to the Kalman filter used for estimating the states of linear systems. A group of analytic expressions is developed for the mean and covariance of the error in each of these estimators so that they may be compared without lengthy Monte Carlo simulations. The covariance expressions show that, to first order, all the estimators have the same covariance. Expressions for the means show that each estimator has a different bias. Several examples are carried out demonstrating that the relative magnitudes of the bias errors in the various estimators can be a strong function of such parameters as initial covariances and number of data points. Under some circumstances, more complicated algorithms can have larger biases than smaller ones.

Conrad, B.↗

NASA NTRS1980

An improved panel method for the solution of three-dimensional leading-edge vortex flows. Volume 1: Theory document

An improved panel method for the solution of three dimensional flow and wing and wing-body combinations with leading edge vortex separation is presented. The method employs a three dimensional inviscid flow model in which the configuration, the rolled-up vortex sheets, and the wake are represented by quadratic doublet distributions. The strength of the singularity distribution as well as shape and position of the vortex spirals are computed in an iterative fashion starting with an assumed initial sheet geometry. The method calculates forces and moments as well as detail surface pressure distributions. Improvements include the implementation of improved panel numerics for the purpose of elimination the highly nonlinear effects of ring vortices around double panel edges, and the development of a least squares procedure for damping vortex sheet geometry update instabilities. A complete description of the method is included. A variety of cases generated by the computer program implementing the method are presented which verify the mathematical assumptions of the method and which compare computed results with experimental data to verify the underlying physical assumptions made by the method.

Johnson, F. T.↗

NASA NTRS1999

Optimal Frequency-Domain System Realization with Weighting

Several approaches are presented to identify an experimental system model directly from frequency response data. The formulation uses a matrix-fraction description as the model structure. Frequency weighting such as exponential weighting is introduced to solve a weighted least-squares problem to obtain the coefficient matrices for the matrix-fraction description. A multi-variable state-space model can then be formed using the coefficient matrices of the matrix-fraction description. Three different approaches are introduced to fine-tune the model using nonlinear programming methods to minimize the desired cost function. The first method uses an eigenvalue assignment technique to reassign a subset of system poles to improve the identified model. The second method deals with the model in the real Schur or modal form, reassigns a subset of system poles, and adjusts the columns (rows) of the input (output) influence matrix using a nonlinear optimizer. The third method also optimizes a subset of poles, but the input and output influence matrices are refined at every optimization step through least-squares procedures.

Juang, Jer-Nan↗

NASA NTRS1996

Land Surface Temperature Measurements form EOS MODIS Data

We have developed a physics-based land-surface temperature (LST) algorithm for simultaneously retrieving surface band-averaged emissivities and temperatures from day/night pairs of MODIS (Moderate Resolution Imaging Spectroradiometer) data in seven thermal infrared bands. The set of 14 nonlinear equations in the algorithm is solved with the statistical regression method and the least-squares fit method. This new LST algorithm was tested with simulated MODIS data for 80 sets of band-averaged emissivities calculated from published spectral data of terrestrial materials in wide ranges of atmospheric and surface temperature conditions. Comprehensive sensitivity and error analysis has been made to evaluate the performance of the new LST algorithm and its dependence on variations in surface emissivity and temperature, upon atmospheric conditions, as well as the noise-equivalent temperature difference (NE(Delta)T) and calibration accuracy specifications of the MODIS instrument. In cases with a systematic calibration error of 0.5%, the standard deviations of errors in retrieved surface daytime and nighttime temperatures fall between 0.4-0.5 K over a wide range of surface temperatures for mid-latitude summer conditions. The standard deviations of errors in retrieved emissivities in bands 31 and 32 (in the 10-12.5 micrometer IR spectral window region) are 0.009, and the maximum error in retrieved LST values falls between 2-3 K. Several issues related to the day/night LST algorithm (uncertainties in the day/night registration and in surface emissivity changes caused by dew occurrence, and the cloud cover) have been investigated. The LST algorithms have been validated with MODIS Airborne Simulator (MAS) dada and ground-based measurement data in two field campaigns conducted in Railroad Valley playa, NV in 1995 and 1996. The MODIS LST version 1 software has been delivered.

Wan, Zhengming↗

NASA NTRS1995

Calibration of the advanced microwave sounding unit-A for NOAA-K

The thermal-vacuum chamber calibration data from the Advanced Microwave Sounding Unit-A (AMSU-A) for NOAA-K, which will be launched in 1996, were analyzed to evaluate the instrument performance, including calibration accuracy, nonlinearity, and temperature sensitivity. The AMSU-A on NOAA-K consists of AMSU-A2 Protoflight Model and AMSU-A1 Flight Model 1. The results show that both models meet the instrument specifications, except the AMSU-A1 antenna beamwidths, which exceed the requirement of 3.3 +/- 10%. We also studied the instrument's radiometric characterizations which will be incorporated into the operational calibration algorithm for processing the in-orbit AMSU-A data from space. Particularly, the nonlinearity parameters which will be used for correcting the nonlinear contributions from an imperfect square-law detector were determined from this data analysis. It was found that the calibration accuracies (differences between the measured scene radiances and those calculated from a linear two-point calibration formula) are polarization-dependent. Channels with vertical polarizations show little cold biases at the lowest scene target temperature 84K, while those with horizontal polarizations all have appreciable cold biases, which can be up to 0.6K. It is unknown where these polarization-dependent cold biases originate, but it is suspected that some chamber contamination of hot radiances leaked into the cold scene target area. Further investigation in this matter is required. The existence and magnitude of nonlinearity in each channel were established and a quadratic formula for modeling these nonlinear contributions was developed. The model was characterized by a single parameter u, values of which were obtained for each channel via least-squares fit to the data. Using the best-fit u values, we performed a series of simulations of the quadratic corrections which would be expected from the space data after the launch of AMSU-A on NOAA-K. In these simulations, the cosmic background radiance corresponding to a cold space temperature 2.73K was adopted as one of the two reference points of calibration. The largest simulated nonlinear correction is about 0.3K, which occurs at channel 15 when the instrument temperature is at 38.09 deg C. Others are less than 0.2K in the remaining channels. Possible improvement for future instrument calibration is also discussed.

Mo, Tsan↗

NASA NTRS1974

Nonlinear parameter identification: Ballistic range experience applicable to flight testing

The parameter identification scheme being used is a differential correction least squares procedure (Gauss-Newton method). The position, orientation, and derivatives of these quantities with respect to the parameters of interest (i.e., sensitivity coefficients) are determined by digital integration of the equations of motion and the parametric differential equations. The application of this technique to three vastly different sets of data is used to illustrate the versatility of the method and to indicate some of the problems that still remain.

Chapman, G.↗

NASA NTRS2005

New Algorithms for Estimating Spacecraft Position Using Scanning Techniques for Deep Space Network Antennas

As more and more nonlinear estimation techniques become available, our interest is in finding out what performance improvement, if any, they can provide for practical nonlinear problems that have been traditionally solved using linear methods. In this paper we examine the problem of estimating spacecraft position using conical scan (conscan) for NASA's Deep Space Network antennas. We show that for additive disturbances on antenna power measurement, the problem can be transformed into a linear one, and we present a general solution to this problem, with the least square solution reported in literature as a special case. We also show that for additive disturbances on antenna position, the problem is a truly nonlinear one, and we present two approximate solutions based on linearization and Unscented Transformation respectively, and one 'exact' solution based on Markov Chain Monte Carlo (MCMC) method. Simulations show that, with the amount of data collected in practice, linear methods perform almost the same as MCMC methods. It is only when we artificially reduce the amount of collected data and increase the level of noise that nonlinear methods show significantly better accuracy than that achieved by linear methods, at the expense of more computation.

Metropolis-Hastings (MH)↗

NASA NTRS1992

Parameter identification for nonlinear aerodynamic systems

Continuing work on frequency analysis for transfer function identification is discussed. A new study was initiated into a 'weighted' least squares algorithm within the context of the Fourier modulating function approach. The first phase of applying these techniques to the F-18 flight data is nearing completion, and these results are summarized.

Pearson, Allan E.↗

NASA NTRS1979

Investigation of infrared spectra of atmospheric gases to support stratospheric spectroscopic investigations

Four papers are presented which discuss the following: information measures in nonlinear experimental design; information in spectra of collision broadened absorption lines; band analysis by spectral curve fitting; and least squares analysis of Voight shaped lines. Abstracts of five research papers on which the author collaborated and which were delivered at the 34th Symposium of Molecular Spectroscopy (Ohio State University, June 1979) are included along with a subroutine for use with BMDP3R to retrieve the parameters of 10 Voight shaped lines.

Shaw, J. H.↗

NASA NTRS2001

Response Surface Modeling Using Multivariate Orthogonal Functions

A nonlinear modeling technique was used to characterize response surfaces for non-dimensional longitudinal aerodynamic force and moment coefficients, based on wind tunnel data from a commercial jet transport model. Data were collected using two experimental procedures - one based on modem design of experiments (MDOE), and one using a classical one factor at a time (OFAT) approach. The nonlinear modeling technique used multivariate orthogonal functions generated from the independent variable data as modeling functions in a least squares context to characterize the response surfaces. Model terms were selected automatically using a prediction error metric. Prediction error bounds computed from the modeling data alone were found to be- a good measure of actual prediction error for prediction points within the inference space. Root-mean-square model fit error and prediction error were less than 4 percent of the mean response value in all cases. Efficacy and prediction performance of the response surface models identified from both MDOE and OFAT experiments were investigated.

Morelli, Eugene A.↗

NASA NTRS1975

An implementable digital adaptive flight controller designed using stabilized single stage algorithms

Simple mechanical linkages have not solved the many control problems associated with high performance aircraft maneuvering throughout a wide flight envelope. One procedure for retaining uniform handling qualities over such an envelope is to implement a digital adaptive controller. Towards such an implementation an explicit adaptive controller which makes direct use of on-line parameter identification, has been developed and applied to both linearized and nonlinear equations of motion for a typical fighter aircraft. This controller is composed of an on-line weighted least squares parameter identifier, a Kalman state filter, and a model following control law designed using single stage performance indices. Simulation experiments with realistic measurement noise indicate that the proposed adaptive system has the potential for on-board implementation.

Kaufman, H.↗