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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

The world problem: on the computability of the topology of 4-manifolds

Topological classification of the 4-manifolds bridges computation theory and physics. A proof of the undecidability of the homeomorphy problem for 4-manifolds is outlined here in a clarifying way. It is shown that an arbitrary Turing machine with an arbitrary input can be encoded into the topology of a 4-manifold, such that the 4-manifold is homeomorphic to a certain other 4-manifold if and only if the corresponding Turing machine halts on the associated input. Physical implications are briefly discussed.

vanMeter, J. R.↗
NASA NTRS1991

Breaking of the first adiabatic invariants of charged particles in time-dependent magnetic fields - Computer simulations and theory

The mechanics of the first adiabatic invariant mu of nonrelativistic charged particles in time-dependent magnetic inductions B (t) are studied by means of computer simulations and analytic theory. Linear-ramp magnetic-induction profiles are utilized, as well as hyperbolic-tangent ramps and sine half-wave ramps. The change in mu that results from an induction change Delta B that occurs over a time Delta t is quantified for all values of Delta B and Delta t, as well as for all values of the particle position. It is found that the cases fall into two categories with very different mu behavior: cases in which the change in the magnetic induction occurs over a time Delta t that is exactly equal to an integer number of gyroperiods (textbook case) or cases in which the change in the induction occurs over a time Delta t that is not equal to an integer number of gyroperiods (more general case). In both categories mu is an adiabatic invariant, although the conservation of mu is much poorer in the latter category.

Borovsky, Joseph E.↗
DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗
NASA NTRS1985

Aerodynamic analysis of a horizontal axis wind turbine by use of helical vortex theory, volume 2: Computer program users manual

A description of a computer program entitled VORTEX that may be used to determine the aerodynamic performance of horizontal axis wind turbines is given. The computer code implements a vortex method from finite span wind theory and determines the induced velocity at the rotor disk by integrating the Biot-Savart law. It is assumed that the trailing helical vortex filaments form a wake of constant diameter (the rigid wake assumption) and travel downstream at the free stream velocity. The program can handle rotors having any number of blades which may be arbitrarily shaped and twisted. Many numerical details associated with the program are presented. A complete listing of the program is provided and all program variables are defined. An example problem illustrating input and output characteristics is solved.

Keith, T. G., Jr.↗
NASA NTRS1989

The effects of streamwise vortices on transition in the plane channel

The effect of streamwise vorticity on the three-dimensional breakdown of two-dimensional Tollmien-Schlichting waves in a plane-channel flow is studied via direct numerical simulation. Streamwise vortices of the strength inherent to most transition experiments are shown to alter the relative importance of the subharmonic and fundamental modes and to explain discrepancies observed between theory, previous computations, and experiments in both the plane channel and in the flat-plate boundary layer. It is shown that without the inclusion of the vortices, the computations support the theory; with inclusion of the vortices, the computations support the experiments. This work demonstrates the importance of combining theory, experiments, and computations in the study of transition in both internal and external applications.

Singer, Bart A.↗
DOE OSTI2022

AGP-based unitary coupled cluster theory for quantum computers

Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. Here, the same goes for ansätze on a quantum computer. We develop a unitary coupled cluster method based on the antisymmetrized geminal power (AGP)—a state formally equivalent to the number-projected Bardeen–Cooper–Schrieffer wavefunction. We demonstrate our method for the single-band Fermi–Hubbard Hamiltonian in one and two dimensions. We also explore post-selection as a state preparation step to obtain correlated AGP and prove that it scales no worse than O(√M) in the number of measurements, thereby making it a less expensive alternative to gauge integration to restore particle number symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Evaluation of the discrete vortex wake cross flow model using vector computers. Part 1: Theory and application

The current program had the objective to modify a discrete vortex wake method to efficiently compute the aerodynamic forces and moments on high fineness ratio bodies (f approximately 10.0). The approach is to increase computational efficiency by structuring the program to take advantage of new computer vector software and by developing new algorithms when vector software can not efficiently be used. An efficient program was written and substantial savings achieved. Several test cases were run for fineness ratios up to f = 16.0 and angles of attack up to 50 degrees.

Source record↗
NASA NTRS1984

Computer Program for the Calculation of Multicomponent Convective Diffusion Deposition Rates from Chemically Frozen Boundary Layer Theory

The computer program based on multicomponent chemically frozen boundary layer (CFBL) theory for calculating vapor and/or small particle deposition rates is documented. A specific application to perimter-averaged Na2SO4 deposition rate calculations on a cylindrical collector is demonstrated. The manual includes a typical program input and output for users.

Gokoglu, S. A.↗
NASA NTRS2010

Extension of a Kinetic-Theory Approach for Computing Chemical-Reaction Rates to Reactions with Charged Particles

Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction rate information) are extended to include reactions involving charged particles and electronic energy levels. The proposed extensions include ionization reactions, exothermic associative ionization reactions, endothermic and exothermic charge exchange reactions, and other exchange reactions involving ionized species. The extensions are shown to agree favorably with the measured Arrhenius rates for near-equilibrium conditions.

Liechty, Derek S.↗
DOE OSTI2024

Simulating Z 2 lattice gauge theory on a quantum computer

The utility of quantum computers for simulating lattice gauge theories is currently limited by the noisiness of the physical hardware. Various quantum error mitigation strategies exist to reduce the statistical and systematic uncertainties in quantum simulations via improved algorithms and analysis strategies. We perform quantum simulations of Z 2 gauge theory with matter to study the efficacy and interplay of different error mitigation methods: readout error mitigation, randomized compiling, rescaling, and dynamical decoupling. We compute Minkowski correlation functions in this confining gauge theory and extract the mass of the lightest spin-1 state from fits to their time dependence. Quantum error mitigation extends the range of times over which our correlation function calculations are accurate by a factor of 6 and is therefore essential for obtaining reliable masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Towards Z-Next: The Integration of Theory, Experiments, and Computational Simulation in a Bayesian Data Assimilation Framework

Making reliable predictions in the presence of uncertainty is critical to high-consequence modeling and simulation activities, such as those encountered at Sandia National Laboratories. Surrogate or reduced-order models are often used to mitigate the expense of performing quality uncertainty analyses with high-fidelity, physics-based codes. However, phenomenological surrogate models do not always adhere to important physics and system properties. This project develops surrogate models that integrate physical theory with experimental data through a maximally-informative framework that accounts for the many uncertainties present in computational modeling problems. Correlations between relevant outputs are preserved through the use of multi-output or co-predictive surrogate models; known physical properties (specifically monotoncity) are also preserved; and unknown physics and phenomena are detected using a causal analysis. By endowing surrogate models with key properties of the physical system being studied, their predictive power is arguably enhanced, allowing for reliable simulations and analyses at a reduced computational cost.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1971

The STAR /self-testing and repairing/ computer - An investigation of the theory and practice of fault-tolerant computer design.

This paper presents the results obtained in a continuing investigation of fault-tolerant computing which is being conducted at the Jet Propulsion Laboratory. Initial studies led to the decision to design and construct an experimental computer with dynamic (standby) redundancy, including replaceable subsystems and a program rollback provision to eliminate transient errors. This system, called the STAR computer, began operation in 1969. The following aspects of the STAR system are described: architecture, reliability analysis, software, automatic maintenance of peripheral systems, and adaptation to serve as the central computer of an outer-planet exploration spacecraft.

A Avizienis↗
DOE OSTI2023

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Quantum Theory, Quantum Materials, Quantum Computing

The Sanibel Symposium series is renowned amongst materials theorists, quantum chemists, and condensed matter physicists as meetings driving progress on theory, mod eling, and simulation of materials and their molecular and nano-scale constituents. The Symposia are highly unusual (perhaps unique) in their priority emphasis on theory and computation, in having no parallel sessions, in cultivating well-attended Hot-Topic contributed oral sessions, and accessible poster sessions. These provide highly visible, influential platforms for cross-fertilization among specialist investigators, hence are strong contributors to the advance of quantum information sciences (QIS) research of strategic importance to the Office of Basic Energy Sciences (BES). As part of a five-year plan to highlight QIS challenges and opportunities and foster progress on them, each of the pre ceding three Sanibel Symposia had a thematic focus, Quantum Theory, Quantum Materi als, Quantum Computing, as a major program component. Emphasis was on quantum materials and their molecular constituents. The award for 2024 was for year four of that sustained thematic focus.

36 MATERIALS SCIENCE↗