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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The NIFTY way of Bayesian signal inference

We introduce NIFTY, 'Numerical Information Field Theory', a software package for the development of Bayesian signal inference algorithms that operate independently from any underlying spatial grid and its resolution. A large number of Bayesian and Maximum Entropy methods for 1D signal reconstruction, 2D imaging, as well as 3D tomography, appear formally similar, but one often finds individualized implementations that are neither flexible nor easily transferable. Signal inference in the framework of NIFTY can be done in an abstract way, such that algorithms, prototyped in 1D, can be applied to real world problems in higher-dimensional settings. NIFTY as a versatile library is applicable and already has been applied in 1D, 2D, 3D and spherical settings. A recent application is the D{sup 3}PO algorithm targeting the non-trivial task of denoising, deconvolving, and decomposing photon observations in high energy astronomy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2004

Two Formal Gas Models For Multi-Agent Sweeping and Obstacle Avoidance

The task addressed here is a dynamic search through a bounded region, while avoiding multiple large obstacles, such as buildings. In the case of limited sensors and communication, maintaining spatial coverage - especially after passing the obstacles - is a challenging problem. Here, we investigate two physics-based approaches to solving this task with multiple simulated mobile robots, one based on artificial forces and the other based on the kinetic theory of gases. The desired behavior is achieved with both methods, and a comparison is made between them. Because both approaches are physics-based, formal assurances about the multi-robot behavior are straightforward, and are included in the paper.

Kerr, Wesley↗
NASA NTRS1983

The FEM-2 design method

The FEM-2 parallel computer is designed using methods differing from those ordinarily employed in parallel computer design. The major distinguishing aspects are: (1) a top-down rather than bottom-up design process; (2) the design considers the entire system structure in terms of layers of virtual machines; and (3) each layer of virtual machine is defined formally during the design process. The result is a complete hardware/software system design. The basic design method is discussed and the advantages of the method are considered. A status report on the FEM-2 design is included.

Pratt, T. W.↗
DOE OSTI2018

Non-additive non-interacting kinetic energy of rare gas dimers

We show approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculations. However, within most fragment-based formalisms, there is no unique exact NAKE, making it difficult to develop general, robust approximations for it. When adjustments are made to the embedding formalisms to guarantee uniqueness, approximate functionals may be more meaningfully compared to the exact unique NAKE. We use numerically accurate inversions to study the exact NAKE of several rare-gas dimers within partition density functional theory, a method that provides the uniqueness for the exact NAKE. We find that the NAKE decreases nearly exponentially with atomic separation for the rare-gas dimers. We compute the logarithmic derivative of the NAKE with respect to the bond length for our numerically accurate inversions as well as for several approximate NAKE functionals. We show that standard approximate NAKE functionals do not reproduce the correct behavior for this logarithmic derivative and propose two new NAKE functionals that do. The first of these is based on a re-parametrization of a conjoint Perdew-Burke-Ernzerhof (PBE) functional. The second is a simple, physically motivated non-decomposable NAKE functional that matches the asymptotic decay constant without fitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The XFaster Power Spectrum and Likelihood Estimator for the Analysis of Cosmic Microwave Background Maps

We present the XFaster analysis package, XFaster is a fast, iterative angular power spectrum estimator based on a diagonal approximation to the quadratic Fisher matrix estimator. XFaster uses Monte Carlo simulations to compute noise biases and filter transfer functions and is thus a hybrid of both Monte Carlo and quadratic estimator methods. In contrast to conventional pseudo-C ℓ based methods, the algorithm described here requires a minimal number of simulations, and does not require them to be precisely representative of the data to estimate accurate covariance matrices for the bandpowers. The formalism works with polarization-sensitive observations and also data sets with identical, partially overlapping, or independent survey regions. The method was first implemented for the analysis of BOOMERanG data (Netterfield et al. 2002; Jones et al. 2006), and also used as part of the Planck analysis (Rocha et al. 2011). Here, we describe the full, publicly available analysis package, written in Python, as developed for the analysis of data from the 2015 flight of the SPIDER instrument (SPIDER Collaboration 2021). The package includes extensions for self-consistently estimating null spectra and for estimating fits for Galactic foreground contributions. We show results from the extensive validation of XFaster using simulations, and its application to the SPIDER data set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Performance Results for Sensor Assignment Problem as Solved on a Multi-Node Cluster

An earlier report described a procedure for optimal sensor set selection and its implementation on a computational cluster. This new and innovative capability was developed to facilitate a reduction in operations staffing levels to improve plant economics. By automating surveillance and maintenance tasks through early detection of degrading sensors and equipment, staff can be more efficiently deployed. The method uses automated reasoning and domain knowledge in the form of the conservation equations to infer from plant measurements the state of equipment health. Inclusion of domain knowledge addresses the problem that exists with pure data-driven methods that there are no rigorous guidelines for determining what constitutes an adequate sensor set. Formalizing the procedure for sensor set selection as we have done results in a more reliable and explainable diagnosis of plant equipment health. Importantly, from the standpoint of the plant owner, personnel are provided with an early and explicit diagnosis of an equipment problem. That in principle automates the process and eliminates having to send personnel into the plant to find the cause as typically occurs when a data-driven method detects an anomaly. In this report we describe first results obtained using a computational cluster to solve the sensor set selection problem as framed above. The case described addresses the problem of equipment health monitoring in the high-pressure (HP) feedwater system of a pressurized light water reactor as seen through the eyes of our collaborating utility partner. Maintenance of this system can amount to millions of dollars per year if equipment health issues go undiagnosed and lead to loss of function. On examining the potential that is inherent in the installed sensor set for diagnosing equipment health degradation, it was found that greater fault resolution capability can be achieved using a sensor set that is 20 percent fewer in number. The take-away is that compared to the installed sensor set there exists a more strategic assignment of sensors that will furnish better health monitoring capability and with fewer sensors. Where the problem defies solution by manual inspection, as is the case here, one can be found by an algorithm. The solution was obtained in four hours using 30 computational cores. The HP feedwater problem as posed above illustrates the added value of approaching the sensor selection problem as one amenable to algorithmic solution. This problem is of interest to advanced reactor designers and to utilities that are setting up remote monitoring and diagnostic centers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC(P;Q) formalism with the stochastic configuration interaction (CI) and CC Quantum Monte Carlo (QMC) propagations. This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from full CI QMC and CCSDT-MC, to the CIQMC approaches truncated at triples and quadruples. It also reports our first semi-stochastic CC(P;Q) calculations aimed at converging the energies that correspond to the CC method with singles, doubles, triples, and quadruples (CCSDTQ). The ability of the semi-stochastic CC(P;Q) formalism to recover the CCSDT and CCSDTQ energies, even when electronic quasi-degeneracies and triply and quadruply excited clusters become substantial, is illustrated by a few numerical examples, including the F–F bond breaking in F 2 , the automerization of cyclobutadiene, and the double dissociation of the water molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Unified formalism for Thermal Quantum Field Theories: A geometric viewpoint

In this paper we study a unified formalism for Thermal Quantum Field Theories, i.e., for the Matsubara approach, Thermo Field Dynamics and the Path Ordered Method. To do so, we employ a mechanism akin to the Hawking effect which explores a relationship between the concept of temperature and spacetimes endowed with event-horizons. In particular, we consider an eight dimensional static spacetime, the so-called η–ξ spacetime, which we show to form an appropriate geometric background for generic Thermal Quantum Field Theories. Within this framework, the different formalisms of Thermal Field Theory are unified in a very natural way via various analytical continuations and the set of time-paths used in the Path Ordered Method is interpreted in geometric terms. We also explain reported inconsistencies inherent in the Thermo Field Dynamics through the appearance of horizons (and ensuing loss of information) in the η–ξ spacetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1997

Rapid Decimation for Direct Volume Rendering

An approach for eliminating unnecessary portions of a volume when producing a direct volume rendering is described. This reduction in volume size sacrifices some image quality in the interest of rendering speed. Since volume visualization is often used as an exploratory visualization technique, it is important to reduce rendering times, so the user can effectively explore the volume. The methods presented can speed up rendering by factors of 2 to 3 with minor image degradation. A family of decimation algorithms to reduce the number of primitives in the volume without altering the volume's grid in any way is introduced. This allows the decimation to be computed rapidly, making it easier to change decimation levels on the fly. Further, because very little extra space is required, this method is suitable for the very large volumes that are becoming common. The method is also grid-independent, so it is suitable for multiple overlapping curvilinear and unstructured, as well as regular, grids. The decimation process can proceed automatically, or can be guided by the user so that important regions of the volume are decimated less than unimportant regions. A formal error measure is described based on a three-dimensional analog of the Radon transform. Decimation methods are evaluated based on this metric and on direct comparison with reference images.

Gibbs, Jonathan↗
NASA NTRS1998

Formal Analysis of Human Automation Interaction: The Problem of Display Correctness

This presentation attempted to develop a quantitative method for evaluating the effectiveness of autoflight displays. Researchers sought to develop a methodology for evaluation of display correctness and develop a methodology for display synthesis. Topics covered included: mode awareness, industry/research contributions, human-machine interface analysis, research objectives, modeling, flight guidance project and evaluation.

Degani, Asaf↗
NASA NTRS2024

Survey of Methods for Assessing Safety Compliance of sUAS BVLOS Operations

To ensure the safety of small Unmanned Aircraft System (sUAS) Beyond Line of Sight (BVLOS) operations in the National Airspace System (NAS), the FAA offers a guideline on how sUAS operators can demonstrate compliance with FAA rules, including regulations, advisory circulars, policy statements, and acceptable means of compliance (AMOC), using a formal and top-down approach. According to FAA Advisory Circular 23.2010-1, the AMOC refers to “one method, but not the only method, to show compliance with a regulatory requirement.” It is common for regulations to include a performance and safety standard rather than a detailed design or operation requirement, which allows for flexibility in fulfilling the regulatory requirements while still achieving a predetermined level of safety. This technical report explores existing frameworks for sUAS BVLOS safety analysis. It begins by discussing how sUAS BVLOS operations can be strategically deconflicted and then discusses their hazards. The next step is to establish safety assessment methods commonly used by the aviation industry and the FAA, illustrate how these methods can be applied to several safety-critical air traffic systems, and list collision models that the FAA and industry use. This investigation documents the processes for assessing safety risks in sUAS BVLOS operations and will allow sUAS BVLOS operations to be assessed for safety compliance more efficiently.

sUAS BVLOS Operations↗
DOE OSTI2016

SU-C-201-06: Small Field Correction Factors for the MicroDiamond Detector in the Gamma Knife-Model C Derived Using Monte Carlo Methods

Purpose: To determine small field correction factors for PTW’s microDiamond detector in Elekta’s Gamma Knife Model-C unit. These factors allow the microDiamond to be used in QA measurements of output factors in the Gamma Knife Model-C; additionally, the results also contribute to the discussion on the water equivalence of the relatively-new microDiamond detector and its overall effectiveness in small field applications. Methods: The small field correction factors were calculated as k correction factors according to the Alfonso formalism. An MC model of the Gamma Knife and microDiamond was built with the EGSnrc code system, using BEAMnrc and DOSRZnrc user codes. Validation of the model was accomplished by simulating field output factors and measurement ratios for an available ABS plastic phantom and then comparing simulated results to film measurements, detector measurements, and treatment planning system (TPS) data. Once validated, the final k factors were determined by applying the model to a more waterlike solid water phantom. Results: During validation, all MC methods agreed with experiment within the stated uncertainties: MC determined field output factors agreed within 0.6% of the TPS and 1.4% of film; and MC simulated measurement ratios matched physically measured ratios within 1%. The final k correction factors for the PTW microDiamond in the solid water phantom approached unity to within 0.4%±1.7% for all the helmet sizes except the 4 mm; the 4 mm helmet size over-responded by 3.2%±1.7%, resulting in a k factor of 0.969. Conclusion: Similar to what has been found in the Gamma Knife Perfexion, the PTW microDiamond requires little to no corrections except for the smallest 4 mm field. The over-response can be corrected via the Alfonso formalism using the correction factors determined in this work. Using the MC calculated correction factors, the PTW microDiamond detector is an effective dosimeter in all available helmet sizes. The authors would like to thank PTW (Friedberg, Germany) for providing the PTW microDiamond detector for this research.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Turning statistical physics models into materials design engines

Despite the success statistical physics has enjoyed at predicting the properties of materials for given parameters, the inverse problem, identifying which material parameters produce given, desired properties, is only beginning to be addressed. Recently, several methods have emerged across disciplines that draw upon optimization and simulation to create computer programs that tailor material responses to specified behaviors. However, so far the methods developed either involve black-box techniques, in which the optimizer operates without explicit knowledge of the material's configuration space, or require carefully tuned algorithms with applicability limited to a narrow subclass of materials. Here we introduce a formalism that can generate optimizers automatically by extending statistical mechanics into the realm of design. The strength of this approach lies in its capability to transform statistical models that describe materials into optimizers to tailor them. Here, by comparing against standard black-box optimization methods, we demonstrate how optimizers generated by this formalism can be faster and more effective, while remaining straightforward to implement. The scope of our approach includes possibilities for solving a variety of complex optimization and design problems concerning materials both in and out of equilibrium.

36 MATERIALS SCIENCE↗
NASA NTRS1999

3-D Surface Depression Profiling Using High Frequency Focused Air-Coupled Ultrasonic Pulses

Surface topography is an important variable in the performance of many industrial components and is normally measured with diamond-tip profilometry over a small area or using optical scattering methods for larger area measurement. This article shows quantitative surface topography profiles as obtained using only high-frequency focused air-coupled ultrasonic pulses. The profiles were obtained using a profiling system developed by NASA Glenn Research Center and Sonix, Inc (via a formal cooperative agreement). (The air transducers are available as off-the-shelf items from several companies.) The method is simple and reproducible because it relies mainly on knowledge and constancy of the sound velocity through the air. The air transducer is scanned across the surface and sends pulses to the sample surface where they are reflected back from the surface along the same path as the incident wave. Time-of-flight images of the sample surface are acquired and converted to depth/surface profile images using the simple relation (d = V*t/2) between distance (d), time-of-flight (t), and the velocity of sound in air (V). The system has the ability to resolve surface depression variations as small as 25 microns, is useable over a 1.4 mm vertical depth range, and can profile large areas only limited by the scan limits of the particular ultrasonic system. (Best-case depth resolution is 0.25 microns which may be achievable with improved isolation from vibration and air currents.) The method using an optimized configuration is reasonably rapid and has all quantitative analysis facilities on-line including 2-D and 3-D visualization capability, extreme value filtering (for faulty data), and leveling capability. Air-coupled surface profilometry is applicable to plate-like and curved samples. In this article, results are shown for several proof-of-concept samples, plastic samples burned in microgravity on the STS-54 space shuttle mission, and a partially-coated cylindrical ceramic composite sample. Impressive results were obtained for all samples when compared with diamond-tip profiles and measurements from micrometers. The method is completely nondestructive, noninvasive, non-contact and does not require light-reflective surfaces.

Roth, Don J.↗
DOE OSTI2022

Fully self-consistent finite-temperature $GW$ in Gaussian Bloch orbitals for solids

In this work, we present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equations are solved on the imaginary axis, without resorting to analytical continuation during the self-consistency. No quasiparticle approximation is employed and all matrix elements of the self-energy are explicitly evaluated. The method is tested by evaluating the band gaps of selected semiconductors and insulators. We show agreement with other, differently formulated, finite-temperature sc ⁢$GW$ implementations when finite-size corrections and basis-set errors are taken into account. By migrating computationally intensive calculations to graphics processing units, we obtain scalable results on large supercomputers with nearly optimal performance. Our work demonstrates the applicability of Gaussian orbital based sc⁢ $GW$ for ab initio correlated material simulations and provides a sound starting point for embedding methods built on top of $GW$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Stochastic fluctuations in relativistic fluids: Causality, stability, and the information current

We develop a general formalism for introducing stochastic fluctuations around thermodynamic equilibrium which takes into account, for the first time, recent developments in the causality and stability properties of relativistic hydrodynamic theories. The method is valid for any covariantly stable theory of relativistic viscous fluid dynamics derived from a covariant maximum entropy principle. We illustrate the formalism with some applications, showing how it could be used to consistently introduce fluctuations in a model of relativistic heat diffusion and in conformally invariant Israel-Stewart theory in a general hydrodynamic frame. Furthermore, the latter example is used to study the hydrodynamic frame dependence of the symmetric two-point function of fluctuations of the energy-momentum tensor.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Bayesian tomography and integrated data analysis in fusion diagnostics

In this article, a Bayesian tomography method using non-stationary Gaussian process for a prior has been introduced. The Bayesian formalism allows quantities which bear uncertainty to be expressed in the probabilistic form so that the uncertainty of a final solution can be fully resolved from the confidence interval of a posterior probability. Moreover, a consistency check of that solution can be performed by checking whether the misfits between predicted and measured data are reasonably within an assumed data error. In particular, the accuracy of reconstructions is significantly improved by using the non-stationary Gaussian process that can adapt to the varying smoothness of emission distribution. The implementation of this method to a soft X-ray diagnostics on HL-2A has been used to explore relevant physics in equilibrium and MHD instability modes. This project is carried out within a large size inference framework, aiming at an integrated analysis of heterogeneous diagnostics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗