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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Non-LTE radiative transfer with lambda-acceleration - Convergence properties using exact full and diagonal lambda-operators

We investigate the convergence properties of Lambda-acceleration methods for non-LTE radiative transfer problems in planar and spherical geometry. Matrix elements of the 'exact' A-operator are used to accelerate convergence to a solution in which both the radiative transfer and atomic rate equations are simultaneously satisfied. Convergence properties of two-level and multilevel atomic systems are investigated for methods using: (1) the complete Lambda-operator, and (2) the diagonal of the Lambda-operator. We find that the convergence properties for the method utilizing the complete Lambda-operator are significantly better than those of the diagonal Lambda-operator method, often reducing the number of iterations needed for convergence by a factor of between two and seven. However, the overall computational time required for large scale calculations - that is, those with many atomic levels and spatial zones - is typically a factor of a few larger for the complete Lambda-operator method, suggesting that the approach should be best applied to problems in which convergence is especially difficult.

Macfarlane, J. J.↗
DOE OSTI2025

Block Lanczos algorithm for lattice QCD spectroscopy and matrix elements

Recent work introduced a new framework for analyzing correlation functions with improved convergence and signal-to-noise properties, as well as rigorous quantification of excited-state effects, based on the Lanczos algorithm and spurious eigenvalue filtering with the Cullum-Willoughby test. Here, we extend this framework to the analysis of correlation-function matrices built from multiple interpolating operators in lattice quantum chromodynamics (QCD) by constructing an oblique generalization of the block Lanczos algorithm, as well as a new physically motivated reformulation of the Cullum-Willoughby test that generalizes to block Lanczos straightforwardly. The resulting block Lanczos method directly extends generalized eigenvalue problem (GEVP) methods, which can be viewed as applying a single iteration of block Lanczos. Block Lanczos provides qualitative and quantitative advantages over GEVP methods analogous to the benefits of Lanczos over the standard effective mass, including faster convergence to ground- and excited-state energies, explicitly computable two-sided error bounds, straightforward extraction of matrix elements of external currents, and asymptotically constant signal-to-noise. No fits or statistical inference are required. Proof-of-principle calculations are performed for noiseless mock-data examples as well as two-by-two proton correlation-function matrices in lattice QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Analysis of a New Implicit Solver for a Semiconductor Model

Here, we present and analyze a new iterative solver for implicit discretizations of a simplified Boltzmann--Poisson system. The algorithm builds on recent work that incorporated a sweeping algorithm for the Vlasov--Poisson equations as part of nested inner-outer iterative solvers for the Boltzmann--Poisson equations. The new method eliminates the need for nesting and requires only one transport sweep per iteration. It arises as a new fixed-point formulation of the discretized system which we prove to be contractive for a given electric potential. We also derive an accelerator to improve the convergence rate for systems in the drift-diffusion regime. We numerically compare the efficiency of the new solver, with and without acceleration, against a recently developed nested iterative solver.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A method for achieving complete microbial genomes and improving bins from metagenomics data

Metagenomics facilitates the study of the genetic information from uncultured microbes and complex microbial communities. Assembling complete genomes from metagenomics data is difficult because most samples have high organismal complexity and strain diversity. Some studies have attempted to extract complete bacterial, archaeal, and viral genomes and often focus on species with circular genomes so they can help confirm completeness with circularity. However, less than 100 circularized bacterial and archaeal genomes have been assembled and published from metagenomics data despite the thousands of datasets that are available. Circularized genomes are important for (1) building a reference collection as scaffolds for future assemblies, (2) providing complete gene content of a genome, (3) confirming little or no contamination of a genome, (4) studying the genomic context and synteny of genes, and (5) linking protein coding genes to ribosomal RNA genes to aid metabolic inference in 16S rRNA gene sequencing studies. We developed a semi-automated method called Jorg to help circularize small bacterial, archaeal, and viral genomes using iterative assembly, binning, and read mapping. In addition, this method exposes potential misassemblies from k-mer based assemblies. We chose species of the Candidate Phyla Radiation (CPR) to focus our initial efforts because they have small genomes and are only known to have one ribosomal RNA operon. In addition to 34 circular CPR genomes, we present one circular Margulisbacteria genome, one circular Chloroflexi genome, and two circular megaphage genomes from 19 public and published datasets. We demonstrate findings that would likely be difficult without circularizing genomes, including that ribosomal genes are likely not operonic in the majority of CPR, and that some CPR harbor diverged forms of RNase P RNA. Code and a tutorial for this method is available at https://github.com/lmlui/Jorg and is available on the DOE Systems Biology KnowledgeBase as a beta app.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

The application of contraction theory to an iterative formulation of electromagnetic scattering

Contraction theory is applied to an iterative formulation of electromagnetic scattering from periodic structures and a computational method for insuring convergence is developed. A short history of spectral (or k-space) formulation is presented with an emphasis on application to periodic surfaces. To insure a convergent solution of the iterative equation, a process called the contraction corrector method is developed. Convergence properties of previously presented iterative solutions to one-dimensional problems are examined utilizing contraction theory and the general conditions for achieving a convergent solution are explored. The contraction corrector method is then applied to several scattering problems including an infinite grating of thin wires with the solution data compared to previous works.

Brand, J. C.↗
NASA NTRS2013

ULTRA: Underwater Localization for Transit and Reconnaissance Autonomy

This software addresses the issue of underwater localization of unmanned vehicles and the inherent drift in their onboard sensors. The software gives a 2 to 3 factor of improvement over the state-of-the-art underwater localization algorithms. The software determines the localization (position, heading) of an AUV (autonomous underwater vehicle) in environments where there is no GPS signal. It accomplishes this using only the commanded position, onboard gyros/accelerometers, and the bathymetry of the bottom provided by an onboard sonar system. The software does not rely on an onboard bathymetry dataset, but instead incrementally determines the position of the AUV while mapping the bottom. In order to enable long-distance underwater navigation by AUVs, a localization method called ULTRA uses registration of the bathymetry data products produced by the onboard forward-looking sonar system for hazard avoidance during a transit to derive the motion and pose of the AUV in order to correct the DR (dead reckoning) estimates. The registration algorithm uses iterative point matching (IPM) combined with surface interpolation of the Iterative Closest Point (ICP) algorithm. This method was used previously at JPL for onboard unmanned ground vehicle localization, and has been optimized for efficient computational and memory use.

Huntsberger, Terrance L.↗
NASA NTRS2003

Iterative pass optimization of sequence data

The problem of determining the minimum-cost hypothetical ancestral sequences for a given cladogram is known to be NP-complete. This "tree alignment" problem has motivated the considerable effort placed in multiple sequence alignment procedures. Wheeler in 1996 proposed a heuristic method, direct optimization, to calculate cladogram costs without the intervention of multiple sequence alignment. This method, though more efficient in time and more effective in cladogram length than many alignment-based procedures, greedily optimizes nodes based on descendent information only. In their proposal of an exact multiple alignment solution, Sankoff et al. in 1976 described a heuristic procedure--the iterative improvement method--to create alignments at internal nodes by solving a series of median problems. The combination of a three-sequence direct optimization with iterative improvement and a branch-length-based cladogram cost procedure, provides an algorithm that frequently results in superior (i.e., lower) cladogram costs. This iterative pass optimization is both computation and memory intensive, but economies can be made to reduce this burden. An example in arthropod systematics is discussed. c2003 The Willi Hennig Society. Published by Elsevier Science (USA). All rights reserved.

NASA Discipline Evolutionary Biology↗
NASA NTRS1979

Numerical solution of transonic full stream function equations in conservation form

The stream function equation in conservation form is solved iteratively based on the artificial compressibility method. The density is not a unique function of the mass flux. In order to avoid the ambiguity near the sonic line, the density is updated in terms of the velocity, which is obtained through a simple integration of a first order equation step by step in the flow field. Iteration algorithms and finite difference approximations are discussed and numerical results of both conservative and nonconservative calculations are presented.

Hafez, M. M.↗
DOE OSTI2026

A Proof of the Asymptotic Variance of Path Length Estimators for Single-Collision Monte Carlo Source Iteration in the Thick Diffusion Limit

Here, we prove a theorem relating the variance of path length estimators for single-collision Monte Carlo source iteration to a parameter that becomes infinitesimally small in an important physical regime arising in radiative transfer. In our usage, “single-collision Monte Carlo source iteration” refers to Monte Carlo Boltzmann transport methods in which each Monte Carlo particle history includes no more than a single collision, and the physics of multiple scattering is modeled by lagging the scattering source term and iterating until this term converges. Our theorem can be used to construct variance reduction techniques which improve the order of the estimator variance. This enables calculations that would otherwise require impractically large sample sizes to achieve practical estimator uncertainties. We believe this is the first postulation of a theorem relating estimator variance to a limiting case parameter for single-collision Monte Carlo source iteration, and the first proof of such a theorem. We illustrate the theorem’s value with an example in which the authors of a transport method used the theorem to design a variance reduction technique that improved the uncertainty of their solution by a factor of about 500 for a proxy problem from radiative transfer that contains both optically-thick and optically-thin material.

Mathematics and Computing↗
NASA NTRS1977

Application of a multi-level grid method to transonic flow calculations

A multi-level grid method has been studied as a possible means of accelerating convergence in relaxation calculations for transonic flows. The method employs a hierarchy of grids, ranging from very coarse (e.g., 8 x 2 mesh cells) to fine (e.g., 128 x 32); the coarser grids are used to diminish the magnitude of the smooth part of the residuals, hopefully with far less total work than would be required with, say, optimal SLOR iterations on the finest grid. The method was applied to the solution of the transonic small-disturbance equation for the velocity potential in the conservation form. Nonlifting transonic flow past a parabolic-arc airfoil is the example studied, with meshes of both constant and variable step size.

South, J. C., Jr.↗
NASA NTRS2020

Spectral Spherical Harmonics Discrete Ordinate Method

A new method for modeling the radiative transfer in inhomogeneous three-dimensional media illuminated by a Gaussian beam is described. This approach, called the Spectral Spherical Harmonics Discrete Ordinate Method (SSHDOM), uses the Fourier expansion method to transform the three-dimensional radiative transfer into an one-dimensional equation in the spectral domain, and the Spherical Harmonics Discrete Ordinate Method (SHDOM) for its solution. Specifically, (i) the source function is represented in the spectral domain through a spherical harmonic expansion, (ii) the spectral one-dimensional radiative transfer equation is integrated along discrete ordinates through a spatial grid, and (iii) the solution method is based on the Picard iteration. Both SSHDOM and SHDOM algorithms are implemented in a common computer code.

Gaussian beam↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Solving high-dimensional inverse problems using amortized likelihood-free inference with noisy and incomplete data

Here, we present a likelihood-free probabilistic inversion method based on normalizing flows for high-dimensional inverse problems. The proposed method is composed of two complementary networks: a summary network for data compression and an inference network for parameter estimation. The summary network encodes raw observations into a fixed-size vector of summary features, while the inference network generates samples of the approximate posterior distribution of the model parameters based on these summary features. The posterior samples are produced in a deep generative fashion by sampling from a latent Gaussian distribution and passing these samples through an invertible transformation. We construct this invertible transformation by sequentially alternating conditional invertible neural network and conditional neural spline flow layers. The summary and inference networks are trained simultaneously. We apply the proposed method to an inversion problem in groundwater hydrology to estimate the posterior distribution of the log-conductivity field conditioned on spatially sparse time-series observations of the system’s hydraulic head responses. The conductivity field is represented with 706 degrees of freedom in the considered problem. Comparison with the likelihood-based iterative ensemble smoother PEST-IES method demonstrates that the proposed method accurately estimates the parameter posterior distribution and the observations’ predictive posterior distribution at a fraction of the inference time of PEST-IES.

conditional invertible neural network↗
NASA NTRS1991

Inverse problem in incompressible, irrotational axisymmetric flow

A vortex-sheet method for solving the axisymmetric inverse problem is presented, and an iterative, interactive computer program for computing the body shape starting from an assumed shape is developed. The method eliminates the calculation of the direct problem at every iteration using the given velocity. The singular integral that arises in the problem formulation has been integrated analytically. The efficiency of the vortex-sheet method is demonstrated using three test cases, and the obtained body shapes and the corresponding surface velocity distributions are presented.

Dinavahi, Surya P. G.↗
NASA NTRS1985

A three-dimensional boundary-layer method for flow over delta wings with leading-edge separation

A three-dimensional, laminar boundary-layer method is applied to the incompressible flow over a slender delta wing at incidence. The predictor-corrector finite-difference scheme of Matsuno is used to difference the governing equations. The method has the advantages that no iterations are required to advance the solution and the cross-flow derivatives are formed independent of the cross-field direction. The difference scheme is demonstrated to yield accurate numerical results when compared to the exact solution of the three-dimensional boundary-layer equations for parabolic flow over a moving flat plate. The method is applied to delta wings of various sweep angles at angles of attack up to 20 deg., with the inviscid solution determined using a higher-order, three-dimensional panel method.

Woodson, S. H.↗
NASA NTRS1960

An Analytical Investigation of Three General Methods of Calculating Chemical-Equilibrium Compositions

The Brinkley, Huff, and White methods for chemical-equilibrium calculations were modified and extended in order to permit an analytical comparison. The extended forms of these methods permit condensed species as reaction products, include temperature as a variable in the iteration, and permit arbitrary estimates for the variables. It is analytically shown that the three extended methods can be placed in a form that is independent of components. In this form the Brinkley iteration is identical computationally to the White method, while the modified Huff method differs only'slightly from these two. The convergence rates of the modified Brinkley and White methods are identical; and, further, all three methods are guaranteed to converge and will ultimately converge quadratically. It is concluded that no one of the three methods offers any significant computational advantages over the other two.

Zeleznik, Frank J.↗
NASA NTRS1972

An investigation of geometry and noise corrections to San Marco-C neutral atmospheric composition experiment data

The problem of the calculation of ambient densities from San Marco-C neutral atmospheric composition experiment data is considered. A brief description is given of the data measurement method, followed by a description of both the theoretical and experimental data curves. Geometry, electrometer distortions, and noise effects are then studied in terms of their effects on the ideal data form. From these considerations two data reduction methods are evolved. The first is an iterative integration technique that exploits the symmetry of the experimental data about the minimum angle of attack. For the analysis of geometry effects, a second method using interval averaging was developed and studied.

Curtis, S. A.↗