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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

KARL: A Knowledge-Assisted Retrieval Language

Data classification and storage are tasks typically performed by application specialists. In contrast, information users are primarily non-computer specialists who use information in their decision-making and other activities. Interaction efficiency between such users and the computer is often reduced by machine requirements and resulting user reluctance to use the system. This thesis examines the problems associated with information retrieval for non-computer specialist users, and proposes a method for communicating in restricted English that uses knowledge of the entities involved, relationships between entities, and basic English language syntax and semantics to translate the user requests into formal queries. The proposed method includes an intelligent dictionary, syntax and semantic verifiers, and a formal query generator. In addition, the proposed system has a learning capability that can improve portability and performance. With the increasing demand for efficient human-machine communication, the significance of this thesis becomes apparent. As human resources become more valuable, software systems that will assist in improving the human-machine interface will be needed and research addressing new solutions will be of utmost importance. This thesis presents an initial design and implementation as a foundation for further research and development into the emerging field of natural language database query systems.

Dominick, Wayne D.↗
NASA NTRS1979

NASA plan for international crustal dynamics studies

The international activities being planned as part of the NASA geodynamics program are described. Methods of studying the Earth's crustal movements and deformation characteristics are discussed. The significance of the eventual formalations of earthquake predictions methods is also discussed.

Source record↗
NASA NTRS1991

A numerical method for unsteady aerodynamics via acoustics

Formal solutions to the wave equation may be conveniently described within the framework of generalized function theory. A generalized function theory is used to yield a formulation and formal solution of a wave equation describing oscillation of a flat plate from which a numerical method may be derived.

Hodge, Steve↗
DOE OSTI2018

An approach to structural analysis using Moore-Shannon network reliability

We develop a formalism for approaching many questions dealing with network structure. The formalism is based on Shannon-Moore network reliability and on the Birnbaum definition of importance that uses it. The methods we suggest based on this formalism apply to a wide variety of dynamics on very general inter- action networks. They are designed to answer specific questions about how network structure affects particular aspects of the dynamics. We first introduce the concepts that make up the formalism, explain basic methods of using these concepts, and demonstrate applications to problems such as edge ranking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

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

Training and projecting: A reduced basis method emulator for many-body physics

Here, we present the reduced basis method as a tool for developing emulators for equations with tun able parameters within the context of the nuclear many-body problem. The method uses a basis expansion informed by a set of solutions for a few values of the model parameters and then projects the equations over a well-chosen low-dimensional subspace. We connect some of the results in the eigenvector continuation literature to the formalism of reduced basis methods and show how these methods can be applied to a broad set of problems. As we illustrate, the possible success of the formalism on such problems can be diagnosed beforehand by a principal component analysis. We apply the reduced basis method to the one-dimensional Gross-Pitaevskii equation with a harmonic trap ping potential and to nuclear density functional theory for 48 Ca, achieving speed-ups of more than x150 and x250, respectively, when compared to traditional solvers. The outstanding performance of the approach, together with its straightforward implementation, show promise for its application to the emulation of computationally demanding calculations, including uncertainty quantification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

PHOTOMETRIC REDSHIFTS FOR QUASARS IN MULTI-BAND SURVEYS

The Multi Layer Perceptron with Quasi Newton Algorithm (MLPQNA) is a machine learning method that can be used to cope with regression and classification problems on complex and massive data sets. In this paper, we give a formal description of the method and present the results of its application to the evaluation of photometric redshifts for quasars. The data set used for the experiment was obtained by merging four different surveys (Sloan Digital Sky Survey, GALEX, UKIDSS, and WISE), thus covering a wide range of wavelengths from the UV to the mid-infrared. The method is able (1) to achieve a very high accuracy, (2) to drastically reduce the number of outliers and catastrophic objects, and (3) to discriminate among parameters (or features) on the basis of their significance, so that the number of features used for training and analysis can be optimized in order to reduce both the computational demands and the effects of degeneracy. The best experiment, which makes use of a selected combination of parameters drawn from the four surveys, leads, in terms of {Delta}z{sub norm} (i.e., (z{sub spec} - z{sub phot})/(1 + z{sub spec})), to an average of {Delta}z{sub norm} = 0.004, a standard deviation of {sigma} = 0.069, and a median absolute deviation, MAD = 0.02, over the whole redshift range (i.e., z{sub spec} {<=} 3.6), defined by the four-survey cross-matched spectroscopic sample. The fraction of catastrophic outliers, i.e., of objects with photo-z deviating more than 2{sigma} from the spectroscopic value, is <3%, leading to {sigma} = 0.035 after their removal, over the same redshift range. The method is made available to the community through the DAMEWARE Web application.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

NASA/MSFC prediction techniques

The NASA/MSFC method of forecasting is more formal than NOAA's. The data is smoothed by the Lagrangian method and linear regression prediction techniques are used. The solar activity period is fixed at 11 years--the mean period of all previous cycles. Interestingly, the present prediction for the time of the next solar minimum is February or March of 1987, which, within the uncertainties of two methods, can be taken to be the same as the NOAA result.

Smith, Robert E.↗
DOE OSTI2014

Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method

The three-dimensional reference interaction site model (3D-RISM) method was efficiently implemented in the fragment molecular orbital (FMO) method. The method is referred to as the FMO/3D-RISM method, and allows us to treat electronic structure of the whole of a macromolecule, such as a protein, as well as the solvent distribution around a solute macromolecule. The formalism of the FMO/3D-RISM method, for the computationally available form and variational expressions, are proposed in detail. A major concern leading to the implementation of the method was decreasing the computational costs involved in calculating the electrostatic potential, because the electrostatic potential is calculated on numerous grid points in three-dimensional real space in the 3D-RISM method. In this article, we propose a procedure for decreasing the computational costs involved in calculating the electrostatic potential in the FMO method framework. The strategy involved in this procedure is to evaluate the electrostatic potential and the solvated Fock matrix in different manners, depending on the distance between the solute and the solvent. The electrostatic potential is evaluated directly in the vicinity of the solute molecule by integrating the molecular orbitals of monomer fragments of the solute molecule, whereas the electrostatic potential is described as the sum of multipole interactions when an analog of the fast multipole method is used. The efficiency of our method was demonstrated by applying it to a water trimer system and three biomolecular systems. The FMO/3D-RISM calculation can be performed within a reasonable computational time, retaining the accuracy of some physical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Systems, methods and apparatus for pattern matching in procedure development and verification

Systems, methods and apparatus are provided through which, in some embodiments, a formal specification is pattern-matched from scenarios, the formal specification is analyzed, and flaws in the formal specification are corrected. The systems, methods and apparatus may include pattern-matching an equivalent formal model from an informal specification. Such a model can be analyzed for contradictions, conflicts, use of resources before the resources are available, competition for resources, and so forth. From such a formal model, an implementation can be automatically generated in a variety of notations. The approach can improve the resulting implementation, which, in some embodiments, is provably equivalent to the procedures described at the outset, which in turn can improve confidence that the system reflects the requirements, and in turn reduces system development time and reduces the amount of testing required of a new system. Moreover, in some embodiments, two or more implementations can be "reversed" to appropriate formal models, the models can be combined, and the resulting combination checked for conflicts. Then, the combined, error-free model can be used to generate a new (single) implementation that combines the functionality of the original separate implementations, and may be more likely to be correct.

Hinchey, Michael G.↗
DOE OSTI2013

Nanoscale Kondo Physics and Nanomechanics of Metallic Systems from First Principles

Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of condensed phase electronic structure. However, there are still a number of situations where its applicability is limited. The basic theme of our research is the development of first principles electronic structure approaches for condensed matter that goes beyond what can currently be done with standard implementations of Kohn-Sham DFT. Our efforts to this end have focused on two classes of methods. The first addresses the well-known inability of DFT to handle strong, many-body electron correlation effects. Our approach is a DFT-based embedding theory, to treat localized features (e.g. impurity, adsorbate, vacancy, etc.) embedded in a periodic, metallic crystal. A description for the embedded region is provided by explicitly correlated, ab initio wave function methods. DFT, as a formally ground state theory, does not give a good description of excited states; an additional feature of our approach is the ability to obtain excitations localized in this region. We apply our method to a first-principles study of the adsorption of a single magnetic Co adatom on non-magnetic Cu(111), a known Kondo system whose behavior is governed by strong electron correlation. The second class of methods that we are developing is an orbital-free density functional theory (OFDFT), which addresses the speed limitations of Kohn-Sham DFT. OFDFT is a powerful, 0(A) scaling method for electronic structure calculations. Unlike Kohn-Sham DFT, OFDFT goes back to the original Hohenberg-Kohn idea of directly optimizing an energy functional which is an explicit functional of the density, without invoking an orbital description. This eliminates the need to manipulate orbitals, which leads to O(N 3 ) scaling in the Kohn-Sham approach. The speed of OFDFT allows direct electronic structure calculations on large systems on the order of thousands to tens of thousands of atoms, an expensive feat within Kohn-Sham. Due to our incomplete knowledge of the exact, universal energy density functional, this speedup comes at the cost of some accuracy with respect to Kohn-Sham methods. However, OFDFT has been shown to be remarkably accurate with respect to Kohn-Sham when used in the study of nearly-free-electron-like metals, e.g., Al, for which good density functionals have been derived. Examples of past applications of OFDFT include the prediction of properties of bulk crystals, surfaces, vacancies, vacancy clusters, nanoclusters, and dislocations, as well as OFDFT-based multiscale simulations of nanoindentation in Al and Al-Mg alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Quantization of systems with temporally varying discretization. I. Evolving Hilbert spaces

A temporally varying discretization often features in discrete gravitational systems and appears in lattice field theory models subject to a coarse graining or refining dynamics. To better understand such discretization changing dynamics in the quantum theory, an according formalism for constrained variational discrete systems is constructed. While this paper focuses on global evolution moves and, for simplicity, restricts to flat configuration spaces R{sup N}, a Paper II [P. A. Höhn, “Quantization of systems with temporally varying discretization. II. Local evolution moves,” J. Math. Phys., e-print http://arxiv.org/abs/arXiv:1401.7731 [gr-qc].] discusses local evolution moves. In order to link the covariant and canonical picture, the dynamics of the quantum states is generated by propagators which satisfy the canonical constraints and are constructed using the action and group averaging projectors. This projector formalism offers a systematic method for tracing and regularizing divergences in the resulting state sums. Non-trivial coarse graining evolution moves lead to non-unitary, and thus irreversible, projections of physical Hilbert spaces and Dirac observables such that these concepts become evolution move dependent on temporally varying discretizations. The formalism is illustrated in a toy model mimicking a “creation from nothing.” Subtleties arising when applying such a formalism to quantum gravity models are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Topological Structures in Unconventional Scenario for 2D Cuprates

Numerous experimental data point to cuprates as d-d charge transfer unstable systems whose description implies the inclusion of the three many-electron valence states CuO{sub 4}{sup 7−,6−,5−} (nominally Cu{sup 1+,2+,3+}) on an equal footing as a well-defined charge triplet. We introduce a minimal model to describe the charge degree of freedom in cuprates with the on-site Hilbert space reduced to only the three states and make use of the S = 1 pseudospin formalism. The formalism constitutes a powerful method to study complex phenomena in interacting quantum systems characterized by the coexistence and competition of various ordered states. Overall, such a framework provides a simple and systematic methodology to predict and discover new kinds of orders. In particular, the pseudospin formalism provides the most effective way to describe different topological structures, in particular, due to a possibility of a geometrical two-vector description of the on-site states. We introduce and analyze effective pseudospin Hamiltonian with on-site and inter-site charge correlations, two types of a correlated one-particle transfer and two-particle, or the composite boson transfer. The latter is of a principal importance for the HTSC perspectives. The 2D S = 1 pseudospin system is prone to a creation of different topological structures, which form topologically protected inhomogeneous distributions of the eight local S = 1 pseudospin order parameters. We present a short overview of localized topological structures, typical for S = 1 (pseudo)spin systems, focusing on unexpected antiphase domain walls in parent cuprates and so-called quadrupole skyrmion, which are believed to be candidates for a topological charge excitation in parent or underdoped cuprates. Puzzlingly, these unconventional structures can be characterized by an uniform distribution of the mean on-site charge, that makes these invisible for X-rays. Quasi-classical approximation and computer simulation are applied to analyze localized topological defects and evolution of the domain structures in “negative-U” model under charge order-superfluid phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Comparison of second-order spectral line widths formulae

Frequently used second-order spectral line width formulae from the projector operator and kinetic theory methods have not been formally compared previously. Here it is shown that a systematic second-order expansion of the projection operator expression including initial correlations agrees with the second-order kinetic theory result. The agreement assumes a common approximation in the projector operator method that introduces a screened radiator–perturber interaction to account for neglected electron–electron correlations. On the other hand, it is shown that the usual width expression from the projection operator approach neglecting initial correlations differs from kinetic theory. The differences, however, are at least third order in the radiator–perturber interaction. The comparisons suggest using the more compact width expression from kinetic theory, which includes initial correlations and a systematic screening of the radiator–perturber interactions, as the starting point for second-order width calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Nuclear deformation in the laboratory frame

Here we develop a formalism for calculating the distribution of the axial quadrupole operator in the laboratory frame within the rotationally invariant framework of the configuration-interaction shell model. The calculation is carried out using a finite-temperature auxiliary-field quantum Monte Carlo method. We apply this formalism to isotope chains of even-mass samarium and neodymium nuclei and show that the quadrupole distribution provides a model-independent signature of nuclear deformation. Two technical advances are described that greatly facilitate the calculations. The first is to exploit the rotational invariance of the underlying Hamiltonian to reduce the statistical fluctuations in the Monte Carlo calculations. The second is to determine quadruple invariants from the distribution of the axial quadrupole operator in the laboratory frame. This allows us to extract effective values of the intrinsic quadrupole shape parameters without invoking an intrinsic frame or a mean-field approximation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Local momentum and heat fluxes in transient transport processes and inhomogeneous systems

This work examines existing formalisms for the derivation of microscopic momentum and heat fluxes. Both analytical and simulation results are provided to show that the widely used flux formulas are not applicable to transient transport processes or highly inhomogeneous systems, e.g., materials with atomically sharp interfaces. A method is formulated for formally deriving microscopic momentum and heat fluxes through the integral representation of conservation laws. The resulting flux formulas are mathematically rigorous, fully consistent with the physical concepts of momentum and heat fluxes, and applicable to nonequilibrium transient processes in atomically inhomogeneous systems with general many-body forces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

SU-E-T-569: Neutron Shielding Calculation Using Analytical and Multi-Monte Carlo Method for Proton Therapy Facility

Purpose: To evaluate the shielding wall design to protect patients, staff and member of the general public for secondary neutron using a simply analytic solution, multi-Monte Carlo code MCNPX, ANISN and FLUKA. Methods: An analytical and multi-Monte Carlo method were calculated for proton facility (Sumitomo Heavy Industry Ltd.) at Samsung Medical Center in Korea. The NCRP-144 analytical evaluation methods, which produced conservative estimates on the dose equivalent values for the shielding, were used for analytical evaluations. Then, the radiation transport was simulated with the multi-Monte Carlo code. The neutron dose at evaluation point is got by the value using the production of the simulation value and the neutron dose coefficient introduced in ICRP-74. Results: The evaluation points of accelerator control room and control room entrance are mainly influenced by the point of the proton beam loss. So the neutron dose equivalent of accelerator control room for evaluation point is 0.651, 1.530, 0.912, 0.943 mSv/yr and the entrance of cyclotron room is 0.465, 0.790, 0.522, 0.453 mSv/yr with calculation by the method of NCRP-144 formalism, ANISN, FLUKA and MCNP, respectively. The most of Result of MCNPX and FLUKA using the complicated geometry showed smaller values than Result of ANISN. Conclusion: The neutron shielding for a proton therapy facility has been evaluated by the analytic model and multi-Monte Carlo methods. We confirmed that the setting of shielding was located in well accessible area to people when the proton facility is operated.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1980

The photometric properties of brightest cluster galaxies. I - Absolute magnitudes in 116 nearby Abell clusters

Two-color aperture photometry of the brightest galaxies in a complete sample of nearby Abell clusters is presented. The results are used to anchor the bright end of the Hubble diagram; essentially the entire formal error for this method is then due to the sample of distant clusters used. New determinations of the systematic trend of galaxy absolute magnitude with the cluster properties of richness and Bautz-Morgan type are derived. When these new results are combined with the Gunn and Oke (1975) data on high-redshift clusters, a formal value (without accounting for any evolution) of q sub 0 = -0.55 + or - 0.45 (1 standard deviations) is found.

Hoessel, J. G.↗