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At least 109 records · Page 6

Information Power Grid: Distributed High-Performance Computing and Large-Scale Data Management for Science and Engineering

We use the term "Grid" to refer to distributed, high performance computing and data handling infrastructure that incorporates geographically and organizationally dispersed, heterogeneous resources that are persistent and supported. This infrastructure includes: (1) Tools for constructing collaborative, application oriented Problem Solving Environments / Frameworks (the primary user interfaces for Grids); (2) Programming environments, tools, and services providing various approaches for building applications that use aggregated computing and storage resources, and federated data sources; (3) Comprehensive and consistent set of location independent tools and services for accessing and managing dynamic collections of widely distributed resources: heterogeneous computing systems, storage systems, real-time data sources and instruments, human collaborators, and communications systems; (4) Operational infrastructure including management tools for distributed systems and distributed resources, user services, accounting and auditing, strong and location independent user authentication and authorization, and overall system security services The vision for NASA's Information Power Grid - a computing and data Grid - is that it will provide significant new capabilities to scientists and engineers by facilitating routine construction of information based problem solving environments / frameworks. Such Grids will knit together widely distributed computing, data, instrument, and human resources into just-in-time systems that can address complex and large-scale computing and data analysis problems. Examples of these problems include: (1) Coupled, multidisciplinary simulations too large for single systems (e.g., multi-component NPSS turbomachine simulation); (2) Use of widely distributed, federated data archives (e.g., simultaneous access to metrological, topological, aircraft performance, and flight path scheduling databases supporting a National Air Space Simulation systems}; (3) Coupling large-scale computing and data systems to scientific and engineering instruments (e.g., realtime interaction with experiments through real-time data analysis and interpretation presented to the experimentalist in ways that allow direct interaction with the experiment (instead of just with instrument control); (5) Highly interactive, augmented reality and virtual reality remote collaborations (e.g., Ames / Boeing Remote Help Desk providing field maintenance use of coupled video and NDI to a remote, on-line airframe structures expert who uses this data to index into detailed design databases, and returns 3D internal aircraft geometry to the field); (5) Single computational problems too large for any single system (e.g. the rotocraft reference calculation). Grids also have the potential to provide pools of resources that could be called on in extraordinary / rapid response situations (such as disaster response) because they can provide common interfaces and access mechanisms, standardized management, and uniform user authentication and authorization, for large collections of distributed resources (whether or not they normally function in concert). IPG development and deployment is addressing requirements obtained by analyzing a number of different application areas, in particular from the NASA Aero-Space Technology Enterprise. This analysis has focussed primarily on two types of users: the scientist / design engineer whose primary interest is problem solving (e.g. determining wing aerodynamic characteristics in many different operating environments), and whose primary interface to IPG will be through various sorts of problem solving frameworks. The second type of user is the tool designer: the computational scientists who convert physics and mathematics into code that can simulate the physical world. These are the two primary users of IPG, and they have rather different requirements. The results of the analysis of the needs of these two types of users provides a broad set of requirements that gives rise to a general set of required capabilities. The IPG project is intended to address all of these requirements. In some cases the required computing technology exists, and in some cases it must be researched and developed. The project is using available technology to provide a prototype set of capabilities in a persistent distributed computing testbed. Beyond this, there are required capabilities that are not immediately available, and whose development spans the range from near-term engineering development (one to two years) to much longer term R&D (three to six years). Additional information is contained in the original.

Johnston, William E.↗

Information Power Grid: Distributed High-Performance Computing and Large-Scale Data Management for Science and Engineering

The term "Grid" refers to distributed, high performance computing and data handling infrastructure that incorporates geographically and organizationally dispersed, heterogeneous resources that are persistent and supported. The vision for NASN's Information Power Grid - a computing and data Grid - is that it will provide significant new capabilities to scientists and engineers by facilitating routine construction of information based problem solving environments / frameworks that will knit together widely distributed computing, data, instrument, and human resources into just-in-time systems that can address complex and large-scale computing and data analysis problems. IPG development and deployment is addressing requirements obtained by analyzing a number of different application areas, in particular from the NASA Aero-Space Technology Enterprise. This analysis has focussed primarily on two types of users: The scientist / design engineer whose primary interest is problem solving (e.g., determining wing aerodynamic characteristics in many different operating environments), and whose primary interface to IPG will be through various sorts of problem solving frameworks. The second type of user if the tool designer: The computational scientists who convert physics and mathematics into code that can simulate the physical world. These are the two primary users of IPG, and they have rather different requirements. This paper describes the current state of IPG (the operational testbed), the set of capabilities being put into place for the operational prototype IPG, as well as some of the longer term R&D tasks.

Johnston, William E.↗

Research Prototype: Automated Analysis of Scientific and Engineering Semantics

Physical and mathematical formulae and concepts are fundamental elements of scientific and engineering software. These classical equations and methods are time tested, universally accepted, and relatively unambiguous. The existence of this classical ontology suggests an ideal problem for automated comprehension. This problem is further motivated by the pervasive use of scientific code and high code development costs. To investigate code comprehension in this classical knowledge domain, a research prototype has been developed. The prototype incorporates scientific domain knowledge to recognize code properties (including units, physical, and mathematical quantity). Also, the procedure implements programming language semantics to propagate these properties through the code. This prototype's ability to elucidate code and detect errors will be demonstrated with state of the art scientific codes.

Stewart, Mark E. M.↗

Exact matrix product state representation and convergence of a fully correlated electronic wavefunction in the infinite-basis limit

Here In this paper we present the exact representation of a fully correlated electronic wavefunction as the single-particle basis approaches completeness. It consists of a half-infinite chain of matrices of exponentially increasing size. The complete basis limit is illustrated numerically using the density-matrix renormalization-group method by computing the core-valence entanglement in the C 2 ground state in increasing subsets of cc-pVTZ and pVQZ bases until convergence is reached.

36 MATERIALS SCIENCE↗

From noise to information: The transfer function formalism for uncertainty quantification in reconstructing the nuclear density

The neutron distribution of neutron-rich nuclei provides critical information on the structure of finite nuclei and neutron stars. Parity violating experiments—such as PREX and CREX—provide a clean and largely model-independent determination of neutron densities. Such experiments, however, are challenging and expensive, which is why sound statistical arguments are required to maximize the information gained. We introduce a new framework, the “transfer function formalism,” aimed at uncertainty quantification, model selection, and experimental design in the context of neutron densities. The transfer functions (TFs) are built analytically by expressing the linear response of the objective function (e.g., χ2) to small perturbations of the data. Using the TF formalism, we are able to analyze the expected overall uncertainty—quantified in terms of bias and variance—of the mean square radius and interior density of 48 Ca and 208 Pb. Using relativistic mean field models as a proxy for the weak-charge density—and assuming that a total of five measurements could be performed on the weak form factor of 48 Ca and 208 Pb—we identify the optimal models and experimental locations that minimize the uncertainty in the extraction of the radius and interior density. We also explore the use of the TF formalism to understand the influence of prior distributions for the model parameters, as well as the optimization of model hyperparameters not constrained by the data. Here,we establish how the choice of experimental locations and the model that is used can have a significant impact on the final uncertainties of the extracted quantities of interest. For challenging experiments such as CREX and PREX, a proper quantification of such uncertainties is critical. We have demonstrated how the TF formalism provides several advantages for this type of analysis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Physics-constrained, low-dimensional models for magnetohydrodynamics: First-principles and data-driven approaches

Plasmas are highly nonlinear and multiscale, motivating a hierarchy of models to understand and describe their behavior. However, there is a scarcity of plasma models of lower fidelity than magnetohydrodynamics (MHD), although these reduced models hold promise for understanding key physical mechanisms, efficient computation, and real-time optimization and control. Galerkin models, obtained by projection of the MHD equations onto a truncated modal basis, and data-driven models, obtained by modern machine learning and system identification, can furnish this gap in the lower levels of the model hierarchy. This work develops a reduced-order modeling framework for compressible plasmas, leveraging decades of progress in projection-based and data-driven modeling of fluids. We begin by formalizing projection-based model reduction for nonlinear MHD systems. To avoid separate modal decompositions for the magnetic, velocity, and pressure fields, we introduce an energy inner product to synthesize all of the fields into a dimensionally consistent, reduced-order basis. Next, we obtain an analytic model by Galerkin projection of the Hall-MHD equations onto these modes. We illustrate how global conservation laws constrain the model parameters, revealing symmetries that can be enforced in data-driven models, directly connecting these models to the underlying physics. We demonstrate the effectiveness of this approach on data from high-fidelity numerical simulations of a three-dimensional spheromak experiment. Finally, this manuscript builds a bridge to the extensive Galerkin literature in fluid mechanics and facilitates future principled development of projection-based and data-driven models for plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A global time-dependent model of thunderstorm electricity. I - Mathematical properties of the physical and numerical models

A time-dependent model is introduced that can be used to simulate the interaction of a thunderstorm with its global electrical environment. The model solves the continuity equation of the Maxwell current, which is assumed to be composed of the conduction, displacement, and source currents. Boundary conditions which can be used in conjunction with the continuity equation to form a well-posed initial-boundary value problem are determined. Properties of various components of solutions of the initial-boundary value problem are analytically determined. The results indicate that the problem has two time scales, one determined by the background electrical conductivity and the other by the time variation of the source function. A numerical method for obtaining quantitative results is introduced, and its properties are studied. Some simulation results on the evolution of the displacement and conduction currents during the electrification of a storm are presented.

Browning, G. L.↗

A Persistent Feature of Multiple Scattering of Waves in the Time-Domain: A Tutorial

The equations for frequency-domain multiple scattering are derived for a scalar or electromagnetic plane wave incident on a collection of particles at known positions, and in the time-domain for a plane wave pulse incident on the same collection of particles. The calculation is carried out for five different combinations of wave types and particle types of increasing geometrical complexity. The results are used to illustrate and discuss a number of physical and mathematical characteristics of multiple scattering in the frequency- and time-domains. We argue that frequency-domain multiple scattering is a purely mathematical construct since there is no temporal sequencing information in the frequency-domain equations and since the multi-particle path information can be dispelled by writing the equations in another mathematical form. However, multiple scattering becomes a definite physical phenomenon in the time-domain when the collection of particles is illuminated by an appropriately short localized pulse.

particles↗

Update on Covariance Data Testing Strategy at LANL [Slides]

LANL is working towards an ENDF/B-VIII.0-based Covariance Library, with several key goals and work processes outlined. This includes processing through NJOY’s ERRORR module, identifying and correcting mathematical and physical deficiencies, communicating across pipeline from evaluator to end user, understanding use cases and interpreting results, and releasing to customers. Their testing approach includes interaction, processing, checks (mathematical properties, constraints, and physical bounds), and error propagation.

97 MATHEMATICS AND COMPUTING↗

Developing Capabilities in Physical and Computational Sciences

The Physical and Computational Sciences Directorate (PCSD) performs fundamental research in support of the science missions of Offices of Basic Energy Sciences (BES), Advanced Scientific Computing Research (ASCR), High Energy Physics (HEP), Nuclear Physics (NP), and Fusion Energy Sciences (FES), and others within the domains of the chemical, materials, computational sciences, mathematics, and physics. This LDRD project aims to provide funding to develop/demonstrate research capabilities for proposals and publications to support these science missions. Staff will propose small research tasks/projects to be performed under this overall project.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computational technology for flight vehicles; Proceedings of the Symposium, Washington, DC, Nov. 5-7, 1990

Recent advances in computational fluid mechanics are discussed in reviews and reports. Sections are devoted to (1) the modeling of local phenomena and edge effects in solids, (2) stochastic modeling and simulation of fracture toughness, and (3) partitioning strategy and new finite elements. Particular attention is given to global and local finite-element/spectral-boundary-element techniques for failure analysis, simulations of microfracture in metal-matrix composites, fatigue analysis of cracked anisotropic plates under stochastic loading, mathematical modeling for the analysis of nonlinear aircraft dynamics, physical and mathematical modeling of wave propagation in the Ariane 5 VEB structure, partitioning based on symmetry transformations, an FEM approach to adaptive reliability assurance, and time-domain FEMs for the large rotational dynamics of multibody systems.

Noor, Ahmed K.↗

A hybrid Monte Carlo-deterministic second moment method with efficient variance reduction

In this work, we present a hybrid method that combines Monte Carlo with deterministic finite element methods to solve a linear Boltzmann transport equation. Our hybrid method runs orders of magnitude faster than Monte Carlo, without sacrificing accuracy, for a proxy problem from radiative transfer that contains both optically-thick and optically-thin material. We believe that this is the first demonstration of a hybrid Second Moment Method in more than one spatial dimension, the first to consider more than one material, and the first to use variance reduction. Our variance reduction approach arises from an asymptotic analysis in which we show that the magnitude of the scattering source grows without bound. We transform the problem to compute the deviation of the radiation intensity from isotropy. The magnitude of the source in the transformed problem is bounded, and the quality of the hybrid method solution is dramatically improved by a substantial reduction in the variance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalized Wigner theorem for noninvertible symmetries

In this article, we establish the conditions under which a conservation law associated with a non-invertible operator may be realized as a symmetry in quantum physics. As established by Wigner, all quantum symmetries must be represented by either unitary or antiunitary transformations. Relinquishing an implicit assumption of invertibility, we demonstrate that the fundamental invariance of quantum transition probabilities under the application of symmetries mandates that all non-invertible symmetries may only correspond to projective unitary or antiunitary transformations, i.e., partial isometries. This extends the notion of physical states beyond conventional rays in Hilbert space to equivalence classes in an extended, gauged Hilbert space, thereby broadening the traditional understanding of symmetry transformations in quantum theory. Our generalized theorem applies irrespective of the origin of the (non)invertible symmetry, holds in arbitrary spatial dimensions, and is independent of the Hamiltonian or action. We explore its physical consequences and, using simple model systems, illustrate how the distinction between invertible and non-invertible symmetries can sometimes be tied to the choice of boundary conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗