Search NASA⌕ Search

SEARCH · Search NASA

Results for “Basis function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Digital coded exposure formation of frames from event-based imagery

Abstract Event-driven neuromorphic imagers have a number of attractive properties including low-power consumption, high dynamic range, the ability to detect fast events, low memory consumption and low band-width requirements. One of the biggest challenges with using event-driven imagery is that the field of event data processing is still embryonic. In contrast, decades worth of effort have been invested in the analysis of frame-based imagery. Hybrid approaches for applying established frame-based analysis techniques to event-driven imagery have been studied since event-driven imagers came into existence. However, the process for forming frames from event-driven imagery has not been studied in detail. This work presents a principled digital coded exposure approach for forming frames from event-driven imagery that is inspired by the physics exploited in a conventional camera featuring a shutter. The technique described in this work provides a fundamental tool for understanding the temporal information content that contributes to the formation of a frame from event-driven imagery data. Event-driven imagery allows for the application of arbitrary virtual digital shutter functions to form the final frame on a pixel-by-pixel basis. The proposed approach allows for the careful control of the spatio-temporal information that is captured in the frame. Furthermore, unlike a conventional physical camera, event-driven imagery can be formed into any variety of possible frames in post-processing after the data is captured. Furthermore, unlike a conventional physical camera, coded-exposure virtual shutter functions can assume arbitrary values including positive, negative, real, and complex values. The coded exposure approach also enables the ability to perform applications of industrial interest such as digital stroboscopy without any additional hardware. The ability to form frames from event-driven imagery in a principled manner opens up new possibilities in the ability to use conventional frame-based image processing techniques on event-driven imagery.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles

Using a hybrid density functional theory method combined with linear combination of atomic orbitals basis set and periodic supercell approach, the atomic, electronic structure, and phonon properties were calculated for SrTiO3 containing either Fe4+ substituting host Ti4+ ions or neutral oxygen vacancies Vo. For both defects, the Jahn–Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the Vo formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Basis light-front quantization for a chiral nucleon-pion Lagrangian

We present the first application of the basis light-front quantization method to a simple chiral model of the nucleon-pion system as a relativistic bound state for the physical proton. In this work, the light-front mass-squared matrix of the nucleon-pion system is obtained within a truncated basis. The mass and the corresponding light-front wave function (LFWF) of the proton are computed by numerical diagonalization of the resulting mass-squared matrix. With the boost-invariant LFWF, we calculate the probability density distribution of the pion's longitudinal momentum fraction and the Dirac form factor of the proton.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Optical potential from first principles

Here, we develop a method to construct a microscopic optical potential from chiral interactions for nucleon-nucleus scattering. The optical potential is constructed by combining the Green’s function approach with the coupled-cluster method. To deal with the poles of the Green’s function along the real energy axis we employ a Berggren basis in the complex energy plane combined with the Lanczos method. Using this approach, we perform a proof-of-principle calculation of the optical potential for the elastic neutron scattering on 16 O. For the computation of the ground-state of 16 O, we use the coupled-cluster method in the singles-and-doubles approximation, while for the A ±1 nuclei we use particle-attached/removed equation-of-motion method truncated at two-particle-one-hole and one-particle-two-hole excitations, respectively. We verify the convergence of the optical potential and scattering phase shifts with respect to the model-space size and the number of discretized complex continuum states. We also investigate the absorptive component of the optical potential (which reflects the opening of inelastic channels) by computing its imaginary volume integral and find an almost negligible absorptive component at low-energies. To shed light on this result, we computed excited states of 16 O using equation-of-motion coupled-cluster method with singles-and- doubles excitations and we found no low-lying excited states below 10 MeV. Furthermore, most excited states have a dominant two-particle-two-hole component, making higher-order particle-hole excitations necessary to achieve a precise description of these core-excited states. We conclude that the reduced absorption at low-energies can be attributed to the lack of correlations coming from the low-order cluster truncation in the employed coupled-cluster method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory

We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include small, medium, and large band gap materials, optical gaps are predicted with a mean absolute deviation of 3.5% against experiment, less than half the equivalent errors for typical many-body perturbation theories. The approach is designed to be insensitive to the choice of density functional, a property we exploit in order to provide insight into how far different functionals are from satisfying the assumptions of many-body perturbation theory. Here, we explore this question most deeply in the challenging case of ZnO, where we show that, although many commonly used functionals have shortcomings, there does exist a one-particle basis in which perturbation theory’s zeroth-order picture is sound. Insights of this nature should be useful in guiding the future application and improvement of these widely used techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Image-based pupil plane characterization via a space-domain basis

© 2017 Society of Photo-Optical Instrumentation Engineers (SPIE). Aberration characterization plays a critical role in the development of any optical system. State-of-the-art lithography systems have the tightest aberration tolerances. We present an approach to image-based pupil plane amplitude and phase characterization using models built with a space-domain basis, in which aberration effects are separable. A polynomial model is constructed between the projections of the image intensity for chosen binary mask targets onto this basis and pupil amplitude or phase variation. This method separates model building and pupil characterization into two distinct steps, thus enabling rapid pupil characterization following data collection. The basis is related to both the transmission cross-coefficient function and the principal components of the image intensity. The pupil plane variation of a zone-plate lens from the Semiconductor High-NA Actinic Reticle Review Project (SHARP) at Lawrence Berkeley National Laboratory is examined using this method. Results are compared to pupil plane characterization using a previously proposed methodology where inverse solutions are obtained through an iterative process involving least-squares regression.

Levinson, Zac↗
DOE OSTI2020

Giant piezoelectricity in oxide thin films with nanopillar structure

High-performance piezoelectric materials are critical components for electromechanical sensors and actuators. For more than 60 years, the main strategy for obtaining large piezoelectric response has been to construct multiphase boundaries, where nanoscale domains with local structural and polar heterogeneity are formed, by tuning complex chemical compositions. We used a different strategy to emulate such local heterogeneity by forming nanopillar regions in perovskite oxide thin films. We obtained a giant effective piezoelectric coefficient d 33 , f * of ~1098 picometers per volt with a high Curie temperature of ~450°C. Our lead-free composition of sodium-deficient sodium niobate contains only three elements (Na, Nb, and O). The formation of local heterogeneity with nanopillars in the perovskite structure could be the basis for a general approach to designing and optimizing various functional materials.

Science & Technology - Other Topics↗
DOE OSTI2014

FW-CADIS Method for Global and Regional Variance Reduction of Monte Carlo Radiation Transport Calculations

This paper presents a hybrid (Monte Carlo/deterministic) method for increasing the efficiency of Monte Carlo calculations of distributions, such as flux or dose rate distributions (e.g., mesh tallies), as well as responses at multiple localized detectors and spectra. This method, referred to as Forward-Weighted CADIS (FW-CADIS), is an extension of the Consistent Adjoint Driven Importance Sampling (CADIS) method, which has been used for more than a decade to very effectively improve the efficiency of Monte Carlo calculations of localized quantities (e.g., flux, dose, or reaction rate at a specific location). The basis of this method is the development of an importance function that represents the importance of particles to the objective of uniform Monte Carlo particle density in the desired tally regions. Implementation of this method utilizes the results from a forward deterministic calculation to develop a forward-weighted source for a deterministic adjoint calculation. The resulting adjoint function is then used to generate consistent space-and energy-dependent source biasing parameters and weight windows that are used in a forward Monte Carlo calculation to obtain more uniform statistical uncertainties in the desired tally regions. The FW-CADIS method has been implemented and demonstrated within the MAVRIC (Monaco with Automated Variance Reduction using Importance Calculations) sequence of SCALE and the ADVANTG (Automated Deterministic Variance Reduction Generator)/MCNP framework. Application of the method to representative real-world problems, including calculation of dose rate and energy-dependent flux throughout the problem space, dose rates in specific areas, and energy spectra at multiple detectors, is presented and discussed. Results of the FW-CADIS method and other recently developed global variance-reduction approaches are also compared, and the FW-CADIS method outperformed the other methods in all cases considered.

Wagner, John C↗
DOE OSTI2012

Effective Field Theory of Fractional Quantized Hall Nematics

We present a Landau-Ginzburg theory for a fractional quantized Hall nematic state and the transition to it from an isotropic fractional quantum Hall state. This justifies Lifshitz-Chern-Simons theory - which is shown to be its dual - on a more microscopic basis and enables us to compute a ground state wave function in the symmetry-broken phase. In such a state of matter, the Hall resistance remains quantized while the longitudinal DC resistivity due to thermally-excited quasiparticles is anisotropic. We interpret recent experiments at Landau level filling factor {nu} = 7/3 in terms of our theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

On the Use of the Polynomial Annihilation Edge Detection for Locating Cracks in Beam-Like Structures

A crack in a structure causes a discontinuity in the first derivative of the mode shapes: On this basis, a numerical method for detecting discontinuities in smooth piecewise functions and their derivatives, based on a polynomial annihilation technique, has been applied to the problem of crack detection and localisation in beam-like structures for which only post-damage mode shapes are available. Using a finite-element model of a cracked beam, the performance of this methodology has been analysed for different crack depths and increasing amounts of noise. Given the crack position, a procedure to estimate its depth is also proposed and corresponding results shown.

Saxena, Rishu↗
DOE OSTI2017

Contextual Compression of Large-Scale Wind Turbine Array Simulations: Preprint

Data sizes are becoming a critical issue particularly for HPC applications. We have developed a user-driven lossy wavelet-based storage model to facilitate the analysis and visualization of large-scale wind turbine array simulations. The model stores data as heterogeneous blocks of wavelet coefficients, providing high-fidelity access to user-defined data regions believed the most salient, while providing lower-fidelity access to less salient regions on a block-by-block basis. In practice, by retaining the wavelet coefficients as a function of feature saliency, we have seen data reductions in excess of 94 percent, while retaining lossless information in the turbine-wake regions most critical to analysis and providing enough (low-fidelity) contextual information in the upper atmosphere to track incoming coherent turbulent structures. Our contextual wavelet compression approach has allowed us to deliver interactive visual analysis while providing the user control over where data loss, and thus reduction in accuracy, in the analysis occurs. We argue this reduced but contexualized representation is a valid approach and encourages contextual data management.

17 WIND ENERGY↗
DOE OSTI2017

Contextual Compression of Large-Scale Wind Turbine Array Simulations

Data sizes are becoming a critical issue particularly for HPC applications. We have developed a user-driven lossy wavelet-based storage model to facilitate the analysis and visualization of large-scale wind turbine array simulations. The model stores data as heterogeneous blocks of wavelet coefficients, providing high-fidelity access to user-defined data regions believed the most salient, while providing lower-fidelity access to less salient regions on a block-by-block basis. In practice, by retaining the wavelet coefficients as a function of feature saliency, we have seen data reductions in excess of 94 percent, while retaining lossless information in the turbine-wake regions most critical to analysis and providing enough (low-fidelity) contextual information in the upper atmosphere to track incoming coherent turbulent structures. Our contextual wavelet compression approach has allowed us to deliver interative visual analysis while providing the user control over where data loss, and thus reduction in accuracy, in the analysis occurs. We argue this reduced but contextualized representation is a valid approach and encourages contextual data management.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Hydrogen Activation by Silica Supported Metal Ion Catalysts: Catalytic Properties of Metals and Performance of DFT Functionals

Single-site heterogeneous catalysts (SSHC) have received increasing attention due to their well-defined active sites and potentially high specific activity. Detailed computational studies were carried out on a set of potential SSHC’s, i.e., silica-supported metal ions, to investigate the reactivity of these catalysts with H2 as well as to evaluate the performance of density functional theory (DFT) methods in conjunction with triple-ζ quality basis sets (i.e., cc-pVTZ) on reaction energetics. The ions considered include 4d and 5d metals as well as several post-transition metal ions. A representative cluster model of silica is used to calculate reaction free energies of the metal hydride formation that results from the heterolytic cleavage of H2 on the M–O bond. The hydride formation free energy is previously shown to be strongly correlated with the catalytic activity of such catalysts for alkene hydrogenation. ONIOM calculations (CCSD(T)//MP2) are used to assess the accuracy and reliability of the MP2 results and it is found that MP2 is a suitable level of theory for gauging the performance of DFT functionals. The performance of various DFT functionals is assessed relative to MP2 results and it is found that the wB97xd and PBE0 functionals have the lowest standard deviation (STD) value while the MN12SX and PBE functionals have the lowest mean absolute deviation (MAD) values. The B3LYP functional is shown to have similar MAD and STD values as the top performing functionals. Potential active SSHC’s for exergonic hydrogen activation predicted in this study include mostly late and post transition metal ions, i.e., Au3+, Pd2+, Pt4+, Pd4+, Ir4+, Hg2+, Rh3+, Pb4+, Tl3+, In3+, Ir3+, Os4+, Cd2+, Ru2+, and Ga3+. This study provides important guidance to future computational studies of such catalyst systems.

Plascencia, Cesar↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

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

Structural basis for decreased induction of class IB PI3-kinases expression by MIF inhibitors

Macrophage migration inhibitory factor (MIF) is a master regulator of proinflammatory cytokines and plays pathological roles when not properly regulated in rheumatoid arthritis, lupus, atherosclerosis, asthma and cancer. Unlike canonical cytokines, MIF has vestigial keto-enol tautomerase activity. Most of the current MIF inhibitors were screened for the inhibition of this enzymatic activity. However, only some of the enzymatic inhibitors inhibit receptor-mediated biological functions of MIF, such as cell recruitment, through an unknown molecular mechanism. The goal of this study was to understand the molecular basis underlying the pharmacological inhibition of biological functions of MIF. Here, we demonstrate how the structural changes caused upon inhibitor binding translate into the alteration of MIF-induced downstream signalling. Macrophage migration inhibitory factor activates phosphoinositide 3-kinases (PI3Ks) that play a pivotal role in immune cell recruitment in health and disease. There are several different PI3K isoforms, but little is known about how they respond to MIF. We demonstrate that MIF up-regulates the expression of Class IB PI3Ks in leucocytes. We also demonstrate that MIF tautomerase active site inhibitors down-regulate the expression of Class IB PI3Ks as well as leucocyte recruitment in vitro and in vivo. Finally, based on our MIF:inhibitor complex crystal structures, we hypothesize that the reduction in Class IB PI3K expression occurs because of the displacement of Pro1 towards the second loop of MIF upon inhibitor binding, which results in increased flexibility of the loop 2 and sub-optimal MIF binding to its receptors. These results will provide molecular insights for fine-tuning the biological functions of MIF.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

36 MATERIALS SCIENCE↗
DOE OSTI2016

The Structural Basis of Coenzyme A Recycling in a Bacterial Organelle

Bacterial Microcompartments (BMCs) are proteinaceous organelles that encapsulate critical segments of autotrophic and heterotrophic metabolic pathways; they are functionally diverse and are found across 23 different phyla. The majority of catabolic BMCs (metabolosomes) compartmentalize a common core of enzymes to metabolize compounds via a toxic and/or volatile aldehyde intermediate. The core enzyme phosphotransacylase (PTAC) recycles Coenzyme A and generates an acyl phosphate that can serve as an energy source. The PTAC predominantly associated with metabolosomes (PduL) has no sequence homology to the PTAC ubiquitous among fermentative bacteria (Pta). Here, we report two high-resolution PduL crystal structures with bound substrates. The PduL fold is unrelated to that of Pta; it contains a dimetal active site involved in a catalytic mechanism distinct from that of the housekeeping PTAC. Accordingly, PduL and Pta exemplify functional, but not structural, convergent evolution. The PduL structure, in the context of the catalytic core, completes our understanding of the structural basis of cofactor recycling in the metabolosome lumen.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

In-service Inspection of Radioactive Waste Tanks at the Savannah River Site – 15410

Liquid radioactive wastes from the Savannah River Site (SRS) separation process are stored in large underground carbon steel tanks. The high level wastes are processed in several of the tanks and then transferred by piping to other site facilities for further processing before they are stabilized in a vitrified or grout waste form. Based on waste removal and processing schedules, many of the tanks will be required to be in service for times exceeding the initial intended life. Until the waste is removed from storage, transferred, and processed, the materials and structures of the tanks must maintain a confinement function by providing a barrier to the environment and by maintaining acceptable structural stability during design basis events, which include loadings from both normal service and abnormal (e.g., earthquake) conditions. A structural integrity program is in place to maintain the structural and leak integrity functions of these waste tanks throughout their intended service life. In-service inspection (ISI) is an essential element of a comprehensive structural integrity program for the waste tanks at the Savannah River Site (SRS). The ISI program was developed to determine the degree of degradation the waste tanks have experienced due to service conditions. As a result of the inspections, an assessment can be made of the effectiveness of corrosion controls for the waste chemistry, which precludes accelerated localized and general corrosion of the waste tanks. Ultrasonic inspections (UT) are performed to detect and quantify the degree of general wall thinning, pitting and cracking as a measure of tank degradation. The results from these inspections through 2013, for the 27 Type III/IIIA tanks, indicate no reportable in-service corrosion degradation in the primary tank (i.e., general, pitting, or cracking). The average wall thickness for all tanks remains above the manufactured nominal thickness minus 0.25 millimeter and the largest pit identified is approximately 1.70 millimeter deep (i.e., less than 10% through-wall). Improvements to the inspection program were recently instituted to provide additional confidence in the degradation rates. Thickness measurements from a single vertical strip along the accessible height of the primary tank have been used as a baseline to compare historical measurements. Changes in wall thickness and pit depths along this vertical strip are utilized to estimate the rate of corrosion degradation. An independent review of the ISI program methodology, results, and path forward was held in August 2009. The review recommended statistical sampling of the tanks to improve the confidence of the single strip inspection program. The statistical sampling plan required that SRS increase the amount of area scanned per tank. Therefore, in addition to the baseline vertical strip that is obtained for historical comparisons, four additional randomly selected vertical strips are inspected. To date, a total of 104 independent vertical strips along the height of the primary tank have been completed. A statistical analysis of the data indicates that at this coverage level there is a 99.5% confidence level that one of the worst 5% of all the vertical strips was inspected. That is, there is a relatively high likelihood that the SRS inspection program has covered one of the most corroded areas of any of the Type III/IIIA waste tanks. These data further support the conclusion that there are no significant indications of wall thinning or pitting. Random sampling will continue to increase the confidence that one of the worst 5% has been inspected. In order to obtain the additional vertical strips, and minimize budget and schedule impacts, data collection speed for the UT system was optimized. Prior to 2009, the system collected data at a rate of 32 square centimeters per minute. The scan rate was increased to 129 - 160 square centimeters per minute by increasing the scanner step and pixel sizes in the data acquisition set-up. Laboratory testing was utilized to optimize the scan index/pixel size such that the requirements for wall thinning and pit detection were still maintained. SRS continues to evaluate improvements to ultrasonic equipment.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗