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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ab Initio Bulk Free Energy Surface of Proper Ferroelectrics

We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core of our approach is the metadynamics algorithm that extracts the polarization dependence of the FES from all-atom molecular dynamics simulations without an a priori ansatz. The rest of the FES is derived from the metadynamics trajectories that span the relevant phase space. We demonstrate our approach in the case of lead titanate. The errors across the phase transition, due to DFT numerics, all-atom molecular dynamics, and free energy evaluation by enhanced sampling, can be systematically controlled and are of the order of 1 meV/atom. The accuracy of the resulting ab initio FES is only limited by the adopted functional approximation of DFT.

Xie, Pinchen [Lawrence Berkeley National Laborator↗
DOE OSTI2020

SNS: A Solution-Based Nonlinear Subspace Method for Time-Dependent Model Order Reduction

Several reduced order models have been successfully developed for nonlinear dynamical systems. To achieve a considerable speed-up, a hyper-reduction step is needed to reduce the computational complexity due to nonlinear terms. Many hyper-reduction techniques require the construction of nonlinear term basis, which introduces a computationally expensive offline phase. A novel way of constructing nonlinear term basis within the hyper-reduction process is introduced. In contrast to the traditional hyper-reduction techniques where the collection of nonlinear term snapshots is required, the SNS method avoids collecting the nonlinear term snapshots. Instead, it uses the solution snapshots that are used for building a solution basis, which enables avoiding an extra data compression of nonlinear term snapshots. As a result, the SNS method provides a more efficient offline strategy than the traditional model order reduction techniques, such as the DEIM, GNAT, and ST-GNAT methods. The SNS method is theoretically justified by the conforming subspace condition and the subspace inclusion relation. It is useful for model order reduction of large-scale nonlinear dynamical problems to reduce the offline cost. It is especially useful for ST-GNAT that has shown promising results, such as a good accuracy with a considerable online speed-up for hyperbolic problems in a recent paper by Choi and Carlberg [SIAM J. Sci. Comput., 41 (2019), pp. A26--A58], because ST-GNAT involves an expensive offline cost related to collecting nonlinear term snapshots. Error analysis for the SNS method is presented. Numerical results support that the accuracy of the solution from the SNS method is comparable to the traditional methods and a considerable speed-up (i.e., a factor of two to a hundred) is achieved in the offline phase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hamiltonian Truncation Effective Theory

Hamiltonian truncation is a non-perturbative numerical method for calculating observables of a quantum field theory. The starting point for this method is to truncate the interacting Hamiltonian to a finite-dimensional space of states spanned by the eigenvectors of the free Hamiltonian H_0 H 0 with eigenvalues below some energy cutoff E_\text{max} E max . In this work, we show how to treat Hamiltonian truncation systematically using effective field theory methodology. We define the finite-dimensional effective Hamiltonian by integrating out the states above E_\text{max} E max . The effective Hamiltonian can be computed by matching a transition amplitude to the full theory, and gives corrections order by order as an expansion in powers of 1/E_\text{max} 1 / E max . The effective Hamiltonian is non-local, with the non-locality controlled in an expansion in powers of H_0/E_\text{max} H 0 / E max . The effective Hamiltonian is also non-Hermitian, and we discuss whether this is a necessary feature or an artifact of our definition. We apply our formalism to 2D \lambda\phi^4 λ ϕ 4 theory, and compute the the leading 1/E_\text{max}^2 1 / E max 2 corrections to the effective Hamiltonian. We show that these corrections nontrivially satisfy the crucial property of separation of scales. Numerical diagonalization of the effective Hamiltonian gives residual errors of order 1/E_\text{max}^3 1 / E max 3 , as expected by our power counting. We also present the power counting for 3D \lambda \phi^4 λ ϕ 4 theory and perform calculations that demonstrate the separation of scales in this theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

Parameter estimation for terrain modeling from gradient data

A method is developed for modeling terrain surfaces for use on an unmanned Martian roving vehicle. The modeling procedure employs a two-step process which uses gradient as well as height data in order to improve the accuracy of the model's gradient. Least square approximation is used in order to stochastically determine the parameters which describe the modeled surface. A complete error analysis of the modeling procedure is included which determines the effect of instrumental measurement errors on the model's accuracy. Computer simulation is used as a means of testing the entire modeling process which includes the acquisition of data points, the two-step modeling process and the error analysis. Finally, to illustrate the procedure, a numerical example is included.

Dangelo, K. R.↗
NASA NTRS1975

Terminal guidance and navigation for comet and asteroid rendezvous

A terminal guidance and navigation scheme developed in earlier work was modified and evaluated for a solar electric propulsion rendezvous mission to comet Encke. The scheme is intended for autonomous, on-board use. The guidance algorithm is based on optimal control theory and minimizes the time integrated square of thrust acceleration. The navigation algorithm employs a modified Kalman filter set in measurement variables. Random sequences were generated to simulate measurement errors, and the evaluation was conducted with detailed numerical computations which include actual motions of spacecraft and comet. The evaluations showed that the scheme attains rendezvous and maintains station after rendezvous within less than 10 km for estimated best measurements and within less than 100 km for estimated worst measurements. The measurements required are angles, range, and range rate. Angles and range appear to be absolutely necessary; range rate is not as strong a measurement type, and further modifications of the filter will allow a scheme that does not require the rate measurements.

Bennett, A. G.↗
NASA NTRS1977

Evaluation of the Tensor Polynomial and Hoffman strength theories for composite materials

The Hoffman theory and the Tensor Polynomial (Tsai-Wu) theory with the stress interaction term set equal to zero have been found to be preferred alternatives to the general Tensor Polynomial theory for predicting strength of filamentary composite laminae. These theories were used to predict failure of off-axis boron/epoxy and E-glass/epoxy test specimens and gave excellent agreement with available experimental results. A numerical experiment was also performed to estimate the errors for ten different composite systems under six different loadings. The maximum error in predicted failure loads among all cases was below 10 percent. These results suggest that the Hoffman failure theory and the Tensor Polynomial theory with the stress interaction term equal to zero can predict failure of practical filamentary composite materials under general biaxial loading with sufficient accuracy for engineering applications.

Narayanaswami, R.↗
NASA NTRS1978

Investigation of ODE integrators using interactive graphics

Two FORTRAN programs using an interactive graphic terminal to generate accuracy and stability plots for given multistep ordinary differential equation (ODE) integrators are described. The first treats the fixed stepsize linear case with complex variable solutions, and generates plots to show accuracy and error response to step driving function of a numerical solution, as well as the linear stability region. The second generates an analog to the stability region for classes of non-linear ODE's as well as accuracy plots. Both systems can compute method coefficients from a simple specification of the method. Example plots are given.

Brown, R. L.↗
NASA NTRS1978

Investigation of ODE integrators using interactive graphics

In the present paper, two FORTRAN programs are described which use an interactive graphic terminal to generate accuracy and stability plots for a given multistep integrator of ordinary differential equations (ODE). One program treats the fixed-stepsize linear case with complex variable solutions, and generates plots to show accuracy and error response to step driving function of a numerical solution. It also generates the linear stability region. The other program generates an analog with an accuracy plot. Both systems are capable of computing method coefficients from a simple specification of the method. Example plots are given.

Brown, R. L.↗
NASA NTRS1980

Errors in finite-difference computations on curvilinear coordinate systems

Curvilinear coordinate systems were used extensively to solve partial differential equations on arbitrary regions. An analysis of truncation error in the computation of derivatives revealed why numerical results may be erroneous. A more accurate method of computing derivatives is presented.

Mastin, C. W.↗
NASA NTRS1979

Multiclass Bayes error estimation by a feature space sampling technique

A general Gaussian M-class N-feature classification problem is defined. An algorithm is developed that requires the class statistics as its only input and computes the minimum probability of error through use of a combined analytical and numerical integration over a sequence simplifying transformations of the feature space. The results are compared with those obtained by conventional techniques applied to a 2-class 4-feature discrimination problem with results previously reported and 4-class 4-feature multispectral scanner Landsat data classified by training and testing of the available data.

Mobasseri, B. G.↗
NASA NTRS1980

Inventory estimation on the massively parallel processor

This paper describes algorithms for efficiently computing inventory estimates from satellite based images. The algorithms incorporate a one dimensional feature extraction which optimizes the pairwise sum of Fisher distances. Biases are eliminated with a premultiplication by the inverse of the analytically derived error matrix. The technique is demonstrated with a numerical example using statistics obtained from an actual Landsat scene. Attention was given to implementation of the Massively Parallel processor (MPP). A timing analysis demonstrates that the inventory estimation can be performed an order of magnitude faster on the MPP than on a conventional serial machine.

Argentiero, P. D.↗
NASA NTRS1981

An optimal numerical filter for wide-field-of-view measurements of earth-emitted radiation

A technique is described in which all data points along an arc of the orbit may be used in an optimal numerical filter for wide-field-of-view measurements of earth emitted radiation. The statistical filter design is derived whereby the filter is required to give a minimum variance estimate of the radiative exitance at discrete points along the ground track of the satellite. An equation for the optimal numerical filter is given by minimizing the estimate error variance equation with respect to the filter weights, resulting in a discrete form of the Wiener-Hopf equation. Finally, variances of the errors in the radiant exitance can be computed along the ground track and in the cross track directions.

Smith, G. L.↗
NASA NTRS1982

Vortex simulation of an inviscid shear layer

The accuracy of the vortex-blob method was tested by simulating a free-shear-layer instability, Kirchhoff's elliptical vortex, and a circular vortex. The main numerical parameters in the vortex-blob method are the density of the vortices, and the distribution of vorticity within each vortex core. The growth rate of a periodic unstable mode of the shear layer was calculated numerically and compared with the exact result. The error is only a few percent for about 10 rows of vortex blobs. The error is reduced by decreasing the spacing between vortices and, correspondingly, the core size. In the simulation of the motion of the elliptical vortex, the rotation of the boundary, without change of shape, and the circular particle paths of the vortical fluid were well simulated. For the circular vortex, optimum sets of parameters were obtained by comparing them with the exact velocity. The results are consistent with convergence theories of the vortex-blob method. In particular, second-order convergence is observed with a Gaussian core from velocity calculation.

Nakamura, Y.↗
NASA NTRS1982

Determination of normal modes from measured complex modes

A technique is presented for computing a set of normal modes from a set of measured complex modes. The number of elements in the modal vectors, which is equal to the number of measurements, can be larger than the number of modes under consideration. It is also shown that the practice of normal mode approximation to complex modes can lead to very large errors when the modes are too complex. A numerical example and a simulated experiment illustrate the concepts discussed and support the theory presented.

Ibrahim, S. R.↗
NASA NTRS1985

Computation of Normal Modes from Identified Complex Modes

A technique is presented to compute a set of normal modes from a set of measured (damped) complex modes. The number of elements in the modal vectors, which is equal to the number of measurements, can be larger than the number of modes under consideration. It is also shown in this paper that the practice of normal mode approximation to complex modes can lead to considerably large errors when the modes are too complex. A numerical example and a simulated experiment are presented to illustrate the concepts discussed and to support the theory presented.

Ibrahim, S. R.↗
NASA NTRS1985

Spectrum Orbit Utilization Program Documentation: SOUP5 Version 3.8 User's Manual, Volume 2, Appendices a Through G

The appendixes of the user manual are presented. Input forms which may be used to prepare data for the SOUP5V3.4 of the R2BCSAT-83 data base are given. The IBM job control language which can be used to run the SOUP5 system from a magnetic tape is described. Copies of a run using the delivered tape and IBM OS/MVS Job Control Language card deck are illustrated. Numerical limits on scenario data requests are listed. Error handling, error messages and editing procedures are also listed. Instructions as to how to enter a protection ratio template are given. And relation between PARC prameter, channelization, channel families, and interference categories are also listed.

Davidson, J.↗
NASA NTRS1985

Grid-free simulation of diffusion using random walk methods

The simulation of the diffusion of a continuum field by the random walk (RW) displacement of a set of particles is considered. Elements of the gradients of the diffusive concentration are transported by computational particles. It is demonstrated that, by the use of concentration gradients in the RW process, statistical errors are reduced and each realization of the numerical solution is a representation of the exact solution. The algorithm is grid-free, and the computational elements move to follow the gradients; hence, the algorithm is self-adaptive, and uniform resolution is achieved for all times.

Ghoniem, A. F.↗