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DOE OSTI2018

MULTI-PRED: A Software Module for Predictive Modeling of Coupled Multi-Physics Systems: User's Manual

This User’s Manual describes the code module MULTI-PRED, written in FORTRAN which implements the methodology for “predictive modeling of coupled multi-physics systems (PM-CMPS)” formulated by Cacuci (2014). This methodology fully takes into account the coupling terms between the systems but requires only the computational resources that would be needed to perform predictive modeling on each system separately. The PM-CMPS methodology uses the maximum entropy principle to construct an optimal approximation of the unknown a priori distribution based on a priori known mean values and uncertainties characterizing the experimental and computational parameters and results of interest responses, called for the multi-physics models under consideration. This “maximum entropy” a priori distribution is combined, using Bayes’ theorem, with the “likelihood” provided by the multi-physics simulation models to obtain a formal posterior distribution. Subsequently, the posterior distribution thus obtained is evaluated using the saddle-point method to obtain analytical expressions for the optimally predicted values for the multi-physics models parameters and responses along with corresponding reduced uncertainties. Noteworthy, the predictive modeling methodology for the coupled systems is constructed such that the systems can be considered sequentially rather than simultaneously, while preserving exactly the same results as if the systems were treated simultaneously. Consequently, very large coupled systems, which could perhaps exceed available computational resources if treated simultaneously, can be treated with the PM-CMPS methodology presented in this work sequentially and without any loss of generality or information, requiring just the resources that would be needed if the systems were treated sequentially. Three illustrative demonstration problems are also provided. The first problem presents the application of the PM-CMPS methodology to a simple particle diffusion problem which admits a closed-form analytical solution which facilitates a rapid understanding of this methodology and its predicted results. The second demonstration problem presents the application of the PM-CMPS methodology to the problem of inverse prediction, from detector responses in the presence of counting uncertainties, of the thickness of a homogeneous slab of material containing uniformly distributed gamma-emitting sources, for optically thin and thick slabs. This problem highlights the essential role played by the relative uncertainties (or, conversely, accuracies) of measured and computed responses. The third demonstration problem presents the application of the PM-CMPS methodology to the F-area cooling towers at the Savannah River National Lab. This problem demonstrates that the PM-CMPS methodology reduces the predicted response uncertainties not only at locations where measurements are available, but also at locations where measurements are not available.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Identification of the Basic Parameters of an Aircraft Wing

A method of identifying the basic parameters of airplane components is proposed on the basis of correlation and factorial analysis, with the subsequent derivation of polynomials by the least-squares method and by Brandon’s method. A multiparametric approach to design analysis and synthesis is formulated on the basis of a formalized process. This approach permits clear decisions for individual aircraft components at the preliminary design stage, as demonstrated here for the example of a wing.

42 ENGINEERING↗

DOE OSTI2023

Recent progress on in-medium properties of heavy mesons from finite-temperature EFTs

Mesons with heavy flavor content are an exceptional probe of the hot QCD medium produced in heavy-ion collisions. In the past few years, significant progress has been made toward describing the modification of the properties of heavy mesons in the hadronic phase at finite temperature. Ground-state and excited-state thermal spectral properties can be computed within a self-consistent many-body approach that employs appropriate hadron-hadron effective interactions, providing a unique opportunity to confront hadronic Effective Field Theory predictions with recent and forthcoming lattice QCD simulations and experimental data. In this article, we revisit the application of the imaginary-time formalism to extend the calculation of unitarized scattering amplitudes from the vacuum to finite temperature. These methods allow us to obtain the ground-state thermal spectral functions. The thermal properties of the excited states that are dynamically generated within the molecular picture are also directly accessible. We present here the results of this approach for the open-charm and open-bottom sectors. We also analyze how the heavy-flavor transport properties, which are strongly correlated to experimental observables in heavy-ion collisions, are modified in hot matter. In particular, transport coefficients can be computed using an off-shell kinetic theory that is fully consistent with the effective theory describing the scattering processes. The results of this procedure for both charm and bottom transport coefficients are briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1976

NASA software specification and evaluation system design, part 1

The research to develop methods for reducing the effort expended in software and verification is reported. The development of a formal software requirements methodology, a formal specifications language, a programming language, a language preprocessor, and code analysis tools are discussed.

Source record↗

NASA NTRS2005

Lunar and Planetary Science XXXVI, Part 18

Topics discussed include: PoDS: A Powder Delivery System for Mars In-Situ Organic, Mineralogic and Isotopic Analysis Instruments Planetary Differentiation of Accreting Planetesimals with 26Al and 60Fe as the Heat Sources Ground-based Observation of Lunar Surface by Lunar VIS/NIR Spectral Imager Mt. Oikeyama Structure: First Impact Structure in Japan? Central Mounds in Martian Impact Craters: Assessment as Possible Perennial Permafrost Mounds (Pingos) A Further Analysis of Potential Photosynthetic Life on Mars New Insight into Valleys-Ocean Boundary on Mars Using 128 Pixels per Degree MOLA Data: Implication for Martian Ocean and Global Climate Change; Recursive Topography Based Surface Age Computations for Mars: New Insight into Surficial Processes That Influenced Craters Distribution as a Step Toward the Formal Proof of Martian Ocean Recession, Timing and Probability; Laser-induced Breakdown Spectroscopy: A New Method for Stand-Off Quantitative Analysis of Samples on Mars; Milk Spring Channels Provide Further Evidence of Oceanic, >1.7-km-Deep Late Devonian Alamo Crater, Southern Nevada; Exploration of Martian Polar Residual Caps from HEND/ODYSSEY Data; Outflow Channels Influencing Martian Climate: Global Circulation Model Simulations with Emplaced Water; Presence of Nonmethane Hydrocarbons on Pluto; Difference in Degree of Space Weathering on the Newborn Asteroid Karin; Circular Collapsed Features Related to the Chaotic Terrain Formation on Mars; A Search for Live (sup 244)Pu in Deep-Sea Sediments: Preliminary Results of Method Development; Some Peculiarities of Quartz, Biotite and Garnet Transformation in Conditions of Step-like Shock Compression of Crystal Slate; Error Analysis of Remotely-Acquired Mossbauer Spectra; Cloud Activity on Titan During the Cassini Mission; Solar Radiation Pressure and Transient Flows on Asteroid Surfaces; Landing Site Characteristics for Europa 1: Topography; and The Crop Circles of Europa.

Source record↗

NASA NTRS2012

On Advanced Estimation Techniques for Exoplanet Detection and Characterization using Ground-based Coronagraphs

The direct imaging of planets around nearby stars is exceedingly difficult. Only about 14 exoplanets have been imaged to date that have masses less than 13 times that of Jupiter. The next generation of planet-finding coronagraphs, including VLT-SPHERE, the Gemini Planet Imager, Palomar P1640, and Subaru HiCIAO have predicted contrast performance of roughly a thousand times less than would be needed to detect Earth-like planets. In this paper we review the state of the art in exoplanet imaging, most notably the method of Locally Optimized Combination of Images (LOCI), and we investigate the potential of improving the detectability of faint exoplanets through the use of advanced statistical methods based on the concepts of the ideal observer and the Hotelling observer. We propose a formal comparison of techniques using a blind data challenge with an evaluation of performance using the Receiver Operating Characteristic (ROC) and Localization ROC (LROC) curves. We place particular emphasis on the understanding and modeling of realistic sources of measurement noise in ground-based AO-corrected coronagraphs. The work reported in this paper is the result of interactions between the co-authors during a week-long workshop on exoplanet imaging that was held in Squaw Valley, California, in March of 2012

coronagraphs↗

NASA NTRS2012

On Advanced Estimation Techniques for Exoplanet Detection and Characterization using Ground-Based Coronagraphs

The direct imaging of planets around nearby stars is exceedingly difficult. Only about 14 exoplanets have been imaged to date that have masses less than 13 times that of Jupiter. The next generation of planet-finding coronagraphs, including VLT-SPHERE, the Gemini Planet Imager, Palomar P1640, and Subaru HiCIAO have predicted contrast performance of roughly a thousand times less than would be needed to detect Earth-like planets. In this paper we review the state of the art in exoplanet imaging, most notably the method of Locally Optimized Combination of Images (LOCI), and we investigate the potential of improving the detectability of faint exoplanets through the use of advanced statistical methods based on the concepts of the ideal observer and the Hotelling observer. We provide a formal comparison of techniques through a blind data challenge and evaluate performance using the Receiver Operating Characteristic (ROC) and Localization ROC (LROC) curves. We place particular emphasis on the understanding and modeling of realistic sources of measurement noise in ground-based AO-corrected coronagraphs. The work reported in this paper is the result of interactions between the co-authors during a week-long workshop on exoplanet imaging that was held in Squaw Valley, California, in March of 2012.

instrumentation↗

NASA NTRS2013

Lessons Learned for Improving Spacecraft Ground Operations

NASA policy requires each Program or Project to develop a plan for how they will address Lessons Learned. Projects have the flexibility to determine how best to promote and implement lessons learned. A large project might budget for a lessons learned position to coordinate elicitation, documentation and archival of the project lessons. The lessons learned process crosses all NASA Centers and includes the contactor community. o The Office of The Chief Engineer at NASA Headquarters in Washington D.C., is the overall process owner, and field locations manage the local implementation. One tool used to transfer knowledge between program and projects is the Lessons Learned Information System (LLIS). Most lessons come from NASA in partnership with support contractors. A search for lessons that might impact a new design is often performed by a contractor team member. Knowledge is not found with only one person, one project team, or one organization. Sometimes, another project team, or person, knows something that can help your project or your task. Knowledge sharing is an everyday activity at the Kennedy Space Center through storytelling, Kennedy Engineering Academy presentations and through searching the Lessons Learned Information system. o Project teams search the lessons repository to ensure the best possible results are delivered. o The ideas from the past are not always directly applicable but usually spark new ideas and innovations. Teams have a great responsibility to collect and disseminate these lessons so that they are shared with future generations of space systems designers. o Leaders should set a goal for themselves to host a set numbers of lesson learned events each year and do more to promote multiple methods of lessons learned activities. o High performing employees are expected to share their lessons, however formal knowledge sharing presentation are not the norm for many employees.

Bell, Michael↗

NASA NTRS2016

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry. I. Effects of Line Coupling on Self-Broadened v (sub 1) and Pure Rotational Bands of NH3

The Robert-Bonamy formalism has been commonly used to calculate half-widths and shifts of spectral lines for decades. This formalism is based on several approximations. Among them, two have not been fully addressed: the isolated line approximation and the neglect of coupling between the translational and internal motions. Recently, we have shown that the isolated line approximation is not necessary in developing semi-classical line shape theories. Based on this progress, we have been able to develop a new formalism that enables not only to reduce uncertainties on calculated half-widths and shifts, but also to model line mixing effects on spectra starting from the knowledge of the intermolecular potential. In our previous studies, the new formalism had been applied to linear and asymmetric-top molecules. In the present study, the method has been extended to symmetric-top molecules with inversion symmetry. As expected, the inversion splitting induces a complete failure of the isolated line approximation. We have calculated the complex relaxation matrices of selfbroadened NH3. The half-widths and shifts in the ν1 and the pure rotational bands are reported in the present paper. When compared with measurements, the calculated half-widths match the experimental data very well, since the inapplicable isolated line approximation has been removed. With respect to the shifts, only qualitative results are obtained and discussed. Calculated off-diagonal elements of the relaxation matrix and a comparison with the observed line mixing effects are reported in the companion paper (Paper II).

Trajectory models↗

NASA NTRS1991

Automatic Abstraction in Planning

Traditionally, abstraction in planning has been accomplished by either state abstraction or operator abstraction, neither of which has been fully automatic. We present a new method, predicate relaxation, for automatically performing state abstraction. PABLO, a nonlinear hierarchical planner, implements predicate relaxation. Theoretical, as well as empirical results are presented which demonstrate the potential advantages of using predicate relaxation in planning. We also present a new definition of hierarchical operators that allows us to guarantee a limited form of completeness. This new definition is shown to be, in some ways, more flexible than previous definitions of hierarchical operators. Finally, a Classical Truth Criterion is presented that is proven to be sound and complete for a planning formalism that is general enough to include most classical planning formalisms that are based on the STRIPS assumption.

LOGIC PROGRAMMING↗

DOE OSTI2025

Parallel diffusion operator for magnetized plasmas with improved spectral fidelity

Diffusive transport processes in magnetized plasmas are highly anisotropic, with fast parallel transport along the magnetic field lines sometimes faster than perpendicular transport by orders of magnitude. This constitutes a major challenge for describing non-grid-aligned magnetic structures in Eulerian (grid-based) simulations. Here, the present paper describes and validates a new method for parallel diffusion in magnetized plasmas based on the anti-symmetry representation [Halpern and Waltz, Phys. Plasmas 25, 060703 (2018)]. In the anti-symmetry formalism, diffusion manifests as a flow operator involving the logarithmic derivative of the transported quantity. Qualitative plane wave analysis shows that the new operator naturally yields better discrete spectral resolution compared to its conventional counterpart. Numerical simulations comparing the new method against existing finite difference methods are carried out, showing significant improvement. In particular, we find that combining anti-symmetry with finite differences in diagonally staggered grids essentially eliminates the so-called “artificial numerical diffusion” that affects conventional finite difference and finite volume methods.

Anisotropic diffusion↗

DOE OSTI2026

Importance of finite-size corrections for accurate ab initio modeling of carrier capture at semiconductor defects: A case study of substitutional C N in GaN

In ab initio studies of carrier-capture processes in defective semiconductor materials, the single-effective-mode formalism and the static-coupling approximation have become the predominant theoretical approaches for determining carrier-capture coefficients. The single-mode formalism relies on accurate nonequilibrium defect energies obtained from density-functional theory (DFT), where required inputs are a series of configurationally displaced, defect-containing supercells obtained using an interpolative ansatz, and where the DFT outputs are corresponding total energies that have traditionally been postprocessed using a long-established ground-state formulation of finite-size corrections and defect-formation energies. This formulation remains commonly used even though the defects that form a configuration-coordinate (CC) diagram typically exist as structures that are displaced from the ground state. To remedy this inconsistency, Kumagai has recently proposed novel methods for implementing finite-size corrections specifically intended for DFT calculations of the defect energies used to construct CC diagrams and implement the single-mode formalism [Y. Kumagai, Phys. Rev. B 107, L220101 (2023)]. Kumagai's approach builds on the latest finite-size-correction methods introduced to describe vertical charge-state transitions for charge-localizing point defects in semiconductors and insulators [T. Gake et al., Phys. Rev. B 101, 020102 (2020); S. Falletta et al., Phys. Rev. B 102, 041115 (2020)]. The newly identified finite-size artifact treated in these studies is the polarization charge induced on a configurationally frozen defect and its subsequent interaction with a vertical transition in charge state. In this work, we evaluate Kumagai's proposed methodology by applying it in a high-precision DFT study of carrier capture by substitutional C N in GaN, a well-characterized and technologically relevant defect and material. We have rigorously calculated C N defect energies across various supercell sizes for each defect configuration and charge state on the hole-capture CC diagram of C N (𝑞=−1), enabling a direct comparison of the slopes of the defect energies versus inverse cell size with those predicted by Kumagai. The most consequential prediction of Kumagai's method is that these slopes distinctly vary as the square of the linear-interpolation parameter used to construct the nonequilibrium defect configurations. Our results quantitatively support this prediction. Moreover, with these new finite-size corrections and multiple-cell-size DFT calculations in place, we find that the classical energy barrier for hole capture by C N (𝑞=−1) in GaN decreases to 0.092–0.127 eV. This finding confirms the recent ≈ 0.1 eV prediction of Reshchikov based on the weak temperature dependence for hole capture observed in photoluminescence experiments [M. A. Reshchikov, J. Appl. Phys. 129, 121101 (2021)]. These results stand in stark contrast to previously calculated barriers of 0.486 and 0.73 eV, which also used the single-mode formalism but were obtained by instead using ground-state-based finite-size corrections. Our reduced classical barrier for capture increases the temperature-dependent hole-capture coefficient of a C N (𝑞=−1) defect by more than two to four orders of magnitude for temperatures of 100–600 K, compared to the previous 0.486 eV results. While other defects may not be as dramatically affected as here, we suggest that incorporating proper finite-size corrections for the vertical-transition-like states embedded within CC diagrams is an essential, yet previously unrecognized, component of accurate modeling of carrier-capture when using the single-effective-mode formalism.

dielectric properties↗

DOE OSTI2016

Characterization of a gamma-ray tracking array: A comparison of GRETINA and Gammasphere using a 60 Co source

In this paper, we provide a formalism for the characterization of the tracking arrays with emphasis on the proper corrections required to extract their photopeak efficiencies and peak-to-total ratios. The methods are first applied to Gammasphere, a well characterized 4pi array based on the principle of Compton suppression, and subsequently to GRETINA. The tracking efficiencies are then discussed and some guidelines as to what clustering angle to use in the tracking algorithm are presented. It was possible, using GEANT4 simulations, to scale the measured efficiencies up to the expected values for the full 4pi implementation of GRETA.

efficiency measurements↗

DOE OSTI2019

Reconstructing small-scale lenses from the cosmic microwave background temperature fluctuations

Cosmic microwave background (CMB) lensing is a powerful probe of the matter distribution in the Universe. The standard quadratic estimator, which is typically used to measure the lensing signal, is known to be suboptimal for low-noise polarization data from next-generation experiments. In this paper, we explain why the quadratic estimator will also be suboptimal for measuring lensing on very small scales, even for measurements in temperature where this estimator typically performs well. Though maximum likelihood methods could be implemented to improve performance, we explore a much simpler solution, revisiting a previously proposed method to measure lensing that involves a direct inversion of the background gradient. An important application of this simple formalism is the measurement of cluster masses with CMB lensing. We find that directly applying a gradient inversion matched filter to simulated lensed images of the CMB can tighten constraints on cluster masses compared to the quadratic estimator. While the difference is not relevant for existing surveys, for future surveys it can translate to significant improvements in mass calibration for distant clusters, where galaxy lensing calibration is ineffective due to the lack of enough resolved background galaxies. Improvements can be as large as ~50 per cent for a cluster at z = 2 and a next-generation CMB experiment with 1 μK arcmin noise, and over an order of magnitude for lower noise levels. For future surveys, this simple matched filter or gradient inversion method approaches the performance of maximum likelihood methods, at a fraction of the computational cost.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

U(1) fields from qubits: An approach via D-theory algebra

A new quantum link microstructure was proposed for the lattice quantum chromodynamics (QCD) Hamiltonian, replacing the Wilson gauge links with a bilinear of fermionic qubits, later generalized to D-theory. This formalism provides a general framework for building lattice field theory algorithms for quantum computing. We focus mostly on the simplest case of a quantum rotor for a single compact U(1) field. We also make some progress for non-Abelian setups, making it clear that the ideas developed in the U(1) case extend to other groups. These in turn are building blocks for 1 + 0 -dimensional ( 1 + 0 -D) matrix models, 1 + 1 -D sigma models and non-Abelian gauge theories in 2 + 1 and 3 + 1 dimensions. By introducing multiple flavors for the U(1) field, where the flavor symmetry is gauged, we can efficiently approach the infinite-dimensional Hilbert space of the quantum O(2) rotor with increasing flavors. The emphasis of the method is on preserving the symplectic algebra exchanging fermionic qubits by sigma matrices (or hard bosons) and developing a formal strategy capable of generalization to a SU ( 3 ) field for lattice QCD and other non-Abelian 1 + 1 -D sigma models or 3 + 1 -D gauge theories. For U(1), we discuss briefly the qubit algorithms for the study of the discrete 1 + 1 -D sine-Gordon equation. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2024

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Here, this paper evaluates the accuracy of the Hermitian form of the downfolding procedure using the double unitary coupled cluster (DUCC) ansatz on the benchmark systems of linear chains of hydrogen atoms, H6 and H8. The computational infrastructure employs the occupation-number-representation codes to construct the matrix representation of arbitrary second-quantized operators, allowing for the exact representation of exponentials of various operators. The tests demonstrate that external amplitudes from standard single-reference coupled cluster methods that sufficiently describe external (out-of-active-space) correlations reliably parameterize the Hermitian downfolded effective Hamiltonians in the DUCC formalism. The results show that this approach can overcome the problems associated with losing the variational character of corresponding energies in the corresponding SR-CC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The Adjoint Petrov–Galerkin method for non-linear model reduction

Here, we formulate a new projection-based reduced-order modeling technique for non-linear dynamical systems. The proposed technique, which we refer to as the Adjoint Petrov–Galerkin (APG) method, is derived by decomposing the generalized coordinates of a dynamical system into a resolved coarse-scale set and an unresolved fine-scale set. A Markovian finite memory assumption within the Mori–Zwanzig formalism is then used to develop a reduced-order representation of the coarse scales. This procedure leads to a closed reduced-order model that displays commonalities with the adjoint stabilization method used in finite elements. The formulation is shown to be equivalent to a Petrov–Galerkin method with a non-linear, time-varying test basis, thus sharing some similarities with the Least-Squares Petrov–Galerkin method. Theoretical analysis examining a priori error bounds and computational cost is presented. Numerical experiments on the compressible Navier–Stokes equations demonstrate that the proposed method can lead to improvements in numerical accuracy, robustness, and computational efficiency over the Galerkin method on problems of practical interest. Improvements in numerical accuracy and computational efficiency over the Least-Squares Petrov–Galerkin method are observed in most cases.

42 ENGINEERING↗

DOE OSTI2016

SU-G-201-06: Directional Low-Dose Rate Brachytherapy: Determination of the TG-43 Dose-Rate Constant Analog for a New Pd-103 Source

Purpose: The aim of this work is to determine the TG-43 dose-rate constant analog for a new directional low-dose rate brachytherapy source based on experimental methods and comparison to Monte Carlo simulations. The CivaSheet™ is a new commercially available planar source array comprised of a variable number of discrete directional source elements called “CivaDots”. Given the directional nature and non-conventional design of the source, modifications to the AAPM TG-43 protocol for dosimetry are required. As a result, various parameters of the TG-43 dosimetric formalism have to be adapted to accommodate this source. This work focuses on the dose-rate constant analog determination for a CivaDot. Methods: Dose to water measurements of the CivaDot were performed in a polymethyl methacrylate phantom (20×20×12 cm{sup 3}) using thermoluminescent dosimeters (TLDs) and Gafchromic EBT3 film. The source was placed in the center of the phantom, and nine TLD micro-cubes were irradiated along its central axis at a distance of 1 cm. For the film measurements, the TLDs were substituted by a (3×3) cm{sup 2} EBT3 film. Primary air-kerma strength measurements of the source were performed using a variable-aperture free-air chamber. Finally, the source was modeled using the Monte Carlo N-Particle Transport Code 6. Results: Dose-rate constant analog observed for a total of eight CivaDots using TLDs and five CivaDots using EBT3 film was within ±7.0% and ±2.9% of the Monte Carlo predicted value respectively. The average difference observed was −4.8% and −0.1% with a standard deviation of 1.7% and 2.1% for the TLD and the film measurements respectively, which are both within the comparison uncertainty. Conclusion: A preliminary investigation to determine the doserate constant analog for a CivaDot was conducted successfully with good agreement between experimental and Monte Carlo based methods. This work will aid in the eventual realization of a clinically-viable dosimetric framework for the CivaSheet. This work was partially supported by NCI contract (HHSN261201200052C) through CivaTech Oncology Inc.

60 APPLIED LIFE SCIENCES↗