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Results for “Iterative methods”

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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Direct determination of one-dimensional interphase structures using normalized crystal truncation rod analysis

Here, a one-dimensional non-iterative direct method was employed for normalized crystal truncation rod analysis. The non-iterative approach, utilizing the Kramers–Kronig relation, avoids the ambiguities due to an improper initial model or incomplete convergence in the conventional iterative methods. The validity and limitations of the present method are demonstrated through both numerical simulations and experiments with Pt(111) in a 0.1 M CsF aqueous solution. The present method is compared with conventional iterative phase-retrieval methods.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A singular finite element technique for calculating continuum damping of Alfvén eigenmodes

Damping due to continuum resonances can be calculated using dissipation-less ideal magnetohydrodynamics provided that the poles due to these resonances are properly treated. We describe a singular finite element technique for calculating the continuum damping of Alfvén waves. A Frobenius expansion is used to determine appropriate finite element basis functions on an inner region surrounding a pole due to the continuum resonance. The location of the pole due to the continuum resonance and mode frequency is calculated iteratively using a Galerkin method. This method is used to find the complex frequency and mode structure of a toroidicity-induced Alfvén eigenmode in a large aspect ratio circular tokamak and is shown to agree closely with a complex contour technique.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Rapid sampling of stochastic displacements in Brownian dynamics simulations

Here, we present a new method for sampling stochastic displacements in Brownian Dynamics (BD) simulations of colloidal scale particles. The method relies on a new formulation for Ewald summation of the Rotne-Prager-Yamakawa (RPY) tensor, which guarantees that the real-space and wave-space contributions to the tensor are independently symmetric and positive-definite for all possible particle configurations. Brownian displacements are drawn from a superposition of two independent samples: a wave-space (far-field or long-ranged) contribution, computed using techniques from fluctuating hydrodynamics and non-uniform fast Fourier transforms; and a real-space (near-field or short-ranged) correction, computed using a Krylov subspace method. The combined computational complexity of drawing these two independent samples scales linearly with the number of particles. The proposed method circumvents the super-linear scaling exhibited by all known iterative sampling methods applied directly to the RPY tensor that results from the power law growth of the condition number of tensor with the number of particles. For geometrically dense microstructures (fractal dimension equal three), the performance is independent of volume fraction, while for tenuous microstructures (fractal dimension less than three), such as gels and polymer solutions, the performance improves with decreasing volume fraction. This is in stark contrast with other related linear-scaling methods such as the force coupling method and the fluctuating immersed boundary method, for which performance degrades with decreasing volume fraction. Calculations for hard sphere dispersions and colloidal gels are illustrated and used to explore the role of microstructure on performance of the algorithm. In practice, the logarithmic part of the predicted scaling is not observed and the algorithm scales linearly for up to 4×10 6 particles, obtaining speed ups of over an order of magnitude over existing iterative methods, and making the cost of computing Brownian displacements comparable to the cost of computing deterministic displacements in BD simulations. Finally, a high-performance implementation employing non-uniform fast Fourier transforms implemented on graphics processing units and integrated with the software package HOOMD-blue is used for benchmarking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

AutoPhaseNN: unsupervised physics-aware deep learning of 3D nanoscale Bragg coherent diffraction imaging

Abstract The problem of phase retrieval underlies various imaging methods from astronomy to nanoscale imaging. Traditional phase retrieval methods are iterative and are therefore computationally expensive. Deep learning (DL) models have been developed to either provide learned priors or completely replace phase retrieval. However, such models require vast amounts of labeled data, which can only be obtained through simulation or performing computationally prohibitive phase retrieval on experimental datasets. Using 3D X-ray Bragg coherent diffraction imaging (BCDI) as a representative technique, we demonstrate AutoPhaseNN, a DL-based approach which learns to solve the phase problem without labeled data. By incorporating the imaging physics into the DL model during training, AutoPhaseNN learns to invert 3D BCDI data in a single shot without ever being shown real space images. Once trained, AutoPhaseNN can be effectively used in the 3D BCDI data inversion about 100× faster than iterative phase retrieval methods while providing comparable image quality.

36 MATERIALS SCIENCE↗
DOE OSTI2017

CMB anisotropies at all orders: the non-linear Sachs-Wolfe formula

We obtain the non-linear generalization of the Sachs-Wolfe + integrated Sachs-Wolfe (ISW) formula describing the CMB temperature anisotropies. Our formula is valid at all orders in perturbation theory, is also valid in all gauges and includes scalar, vector and tensor modes. A direct consequence of our results is that the maps of the logarithmic temperature anisotropies are much cleaner than the usual CMB maps, because they automatically remove many secondary anisotropies. This can for instance, facilitate the search for primordial non-Gaussianity in future works. It also disentangles the non-linear ISW from other effects. Finally, we provide a method which can iteratively be used to obtain the lensing solution at the desired order.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Big-Data Multi-Energy Iterative Volumetric Reconstruction Methods for As-Built Validation & Verification Applications

This document archives the results developed by the Lab Directed Research and Development (LDRD) project sponsored by Sandia National Laboratories (SNL). In this work, it is shown that SNL has developed the first known high-energy hyperspectral computed tomography system for industrial and security applications. The main results gained from this work include dramatic beam-hardening artifact reduction by using the hyperspectral reconstruction as a bandpass filter without the need for any other computation or pre-processing; additionally, this work demonstrated the ability to use supervised and unsupervised learning methods on the hyperspectral reconstruction data for the application of materials characterization and identification which is not possible using traditional computed tomography systems or approaches.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Method and apparatus for iterative lysis and extraction of algae

A method and system for processing algae involves the use of an ionic liquid-containing clarified cell lysate to lyse algae cells. The resulting crude cell lysate may be clarified and subsequently used to lyse algae cells. The process may be repeated a number of times before a clarified lysate is separated into lipid and aqueous phases for further processing and/or purification of desired products.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

Accurate vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems

The development of reliable tools for excited-state simulations is emerging as an extremely powerful computational chemistry tool for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over the last years we have been developing equation of motion coupled cluster (EOMCC) methods capable of tackling these problems. In this paper we discuss the parallel performance of EOMCC codes which provide accurate description of the excited-state correlation effects. Two aspects are discuss in details: (1) a new algorithm for the iterative EOMCC methods based on the novel task scheduling algorithms, and (2) parallel algorithms for the non-iterative methods describing the effect of triply excited configurations. We demonstrate that the most computationally intensive non-iterative part can take advantage of 210,000 cores of the Cray XT5 system at OLCF. In particular, we demonstrate the importance of non-iterative many-body methods for achieving experimental level of accuracy for several porphyrin-based system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Iterative metal artifact reduction for x-ray computed tomography using unmatched projector/backprojector pairs

Purpose: Metal artifact reduction (MAR) is a major problem and a challenging issue in x-ray computed tomography (CT) examinations. Iterative reconstruction from sinograms unaffected by metals shows promising potential in detail recovery. This reconstruction has been the subject of much research in recent years. However, conventional iterative reconstruction methods easily introduce new artifacts around metal implants because of incomplete data reconstruction and inconsistencies in practical data acquisition. Hence, this work aims at developing a method to suppress newly introduced artifacts and improve the image quality around metal implants for the iterative MAR scheme. Methods: The proposed method consists of two steps based on the general iterative MAR framework. An uncorrected image is initially reconstructed, and the corresponding metal trace is obtained. The iterative reconstruction method is then used to reconstruct images from the unaffected sinogram. In the reconstruction step of this work, an iterative strategy utilizing unmatched projector/backprojector pairs is used. A ramp filter is introduced into the back-projection procedure to restrain the inconsistency components in low frequencies and generate more reliable images of the regions around metals. Furthermore, a constrained total variation (TV) minimization model is also incorporated to enhance efficiency. The proposed strategy is implemented based on an iterative FBP and an alternating direction minimization (ADM) scheme, respectively. The developed algorithms are referred to as “iFBP-TV” and “TV-FADM,” respectively. Two projection-completion-based MAR methods and three iterative MAR methods are performed simultaneously for comparison. Results: The proposed method performs reasonably on both simulation and real CT-scanned datasets. This approach could reduce streak metal artifacts effectively and avoid the mentioned effects in the vicinity of the metals. The improvements are evaluated by inspecting regions of interest and by comparing the root-mean-square errors, normalized mean absolute distance, and universal quality index metrics of the images. Both iFBP-TV and TV-FADM methods outperform other counterparts in all cases. Unlike the conventional iterative methods, the proposed strategy utilizing unmatched projector/backprojector pairs shows excellent performance in detail preservation and prevention of the introduction of new artifacts. Conclusions: Qualitative and quantitative evaluations of experimental results indicate that the developed method outperforms classical MAR algorithms in suppressing streak artifacts and preserving the edge structural information of the object. In particular, structures lying close to metals can be gradually recovered because of the reduction of artifacts caused by inconsistency effects.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Particulate Fuel Modeling of MC 2 -3 using Iterative Local Spatial Self-shielding Method

We report a new spatial self-shielding method for particulate fuels has been developed based on disadvantage factors and implemented in the MC 2 -3 code. This method named the iterative local spatial self-shielding (ILSS) method considers the shadowing effect of randomly distributed particles on spatial self-shielding in particles through a homogenized composition region added outside the particle of interest at the center. The self-shielded cross sections of the central particle are determined iteratively since they are used in determining the cross sections of the homogenized composition region. The ILSS method was verified for infinite stochastic medium problems of single and multiple types of particles, VHTR unit cell problems, and HTTR assembly problems. The verification test results show that the ILSS method accurately predicts the stochastic particle shadowing effect and reaction rates in particles, whereas the regular array model and the stochastic collision probability method underpredict the particle shadowing effect and overestimate reaction rates in particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

Preliminary development of thermal nuclear cell homogenization code

Nuclear fuel cell homogenization for thermal reactors usually include three main parts, i.e., fast energy resonance part which usually adopt narrow resonance approximation to treat the resonance, low (intermediate) energy region in which the resonance can not be treated accurately using NR approximation and therefore we should use intermediate resonance treatment, and thermal energy region (very low) in which the effect of thermal must be treated properly. In n this study the application of the intermediate resonance approximation treatment for low energy nuclear resonance is discussed. The method is iterative based. As a sample the method is applied in U-235 low lying resonance and the result is presented and discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders [Abstract]

The SCALE code package offers several nuclear data libraries to support Monte Carlo (MC) transport, as well as MC-based derivation of $\kappa$ eff sensitivity and uncertainty (S/U) data. The CSAS sequence using the KENO MC code can utilize continuous-energy (CE) cross sections, or pre-generated multigroup (MG) cross section libraries. The use of MG libraries introduces bias into calculations in exchange for faster transport solutions. The TSUNAMI-3D sequence also utilizes KENO MC calculations. TSUNAMI-3D has two CE calculational methods: the Iterated Fission Probability (IFP) method, and the Contribution-Linked eigenvalue sensitivity/Uncertainty estimation via Tracklength importance CHaracterization (CLUTCH) method. Previous work has shown poor agreement between CLUTCH and confirmatory direct perturbation calculations in specific applications, e.g., fissionable and polyethylene reflectors

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

In this paper we discuss the performance of the non-iterative State-Specific Mul- tireference Coupled Cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with the exact full configuration interaction results (FCI) for small systems (H2O, N2, and Be3). For larger systems (naphthyne isomers and -carotene), the non-iterative BW-MRCCSD(T) and Mk-MRCCSD(T) methods are compared against the results obtained with the single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of pro- cessor groups.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Modelling a rotating shaft as an elastically restrained Bernoulli-Euler beam

Industrial rotating machines may be exposed to severe dynamic excitations due to resonant working regimes. Dealing with the bending vibration, problem of a machine rotor, the shaft—and attached discs—can be simply modelled using the Bernoulli-Euler beam theory, as a continuous beam subjected to a specific set of boundary conditions. In this study, the authors recall Rayleigh’s method to propose an iterative strategy, which allows for the determination of natural frequencies and mode shapes of continuous beams taking into account the effect of attached concentrated masses and rotational inertias, including different stiffness coefficients at the right and the left end sides. The algorithm starts with the exact solutions from Bernoulli-Euler’s beam theory, which are then updated through Rayleigh’s quotient parameters. Several loading cases are examined in comparison with the experimental data and examples are presented to illustrate the validity of the model and the accuracy of the obtained values.

42 ENGINEERING↗