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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

A modified coupled pair functional approach

A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.

Chong, D. P.↗
NASA NTRS1994

Theoretical Study of the Nitric Oxide epsilon and 1100 A Bands

Potential-energy curves, transition-moment functions, Einstein Alpha coefficients and radiative lifetimes associated with the Rydberg state of nitric oxide are calculated in large Gaussian basis sets employing internally contracted MRCI from state-averaged CASSCF wave functions. Computationally, a strong sensitivity of the results to the choice of the CASSCF active space is seen, and careful examination of this behavior gives insight into matters related to the treatment of weakly occupied orbitals, which is a consideration in any study Rydberg excited states. The epsilon system transition-moment function and radiative lifetimes are in disagreement with another calculation in the literature, but reasons for the discrepancies are examined, and the present results are determined to be more accurate.

Sheehy, Jeffrey A.↗
NASA NTRS1987

Effective collision strengths for electron impact excitations in S II

Electron impact collision strengths for forbidden, semiforbidden, and allowed transitions in S II calculated using the R-matrix method are presented. Configuration interaction wave functions are used to represent the six target states included in the calculation. At low impact energies the collision strengths are dominated by resonances for several transitions. The contribution from higher partial waves is obtained in the close-coupling approximation with exchange terms omitted. Results are presented for the effective collision strengths over a wide temperature range (5000-150,000 K) of astrophysical interest. The present results for the 4S(0) yields 2P(0) transition are 20-30 percent lower than previous calculations, while for the 4S(0) yields 2D(0) transition they are in good agreement. The results are approximately 30 percent higher than those of Ho and Henry (1983) for the 4S(0) yields 2P(0) transition at 80,000 K, and the difference between the two results increases with decreasing temperatures (under 80,000 K).

Tayal, S. S.↗
NASA NTRS1986

Unimolecular diffusion-mediated reactions with a nonrandom time-modulated absorbing barrier

A diffusion-reaction model with time-dependent reactivity is formulated and applied to unimolecular reactions. The model is solved exactly numerically and approximately analytically for the unreacted fraction as a function of time. It is shown that the approximate analytical solution is valid even when the system is far from equilibrium, and when the reactivity probability is more complicated than a square-wave function of time. A discussion is also given of an approach to problems of this type using a stochastically fluctuating reactivity, and the first-passage time for a particular example is derived.

Bashford, D.↗
NASA NTRS1996

On the Reaction of FNO2 with CH3, t-butyl, and C13H21

Theoretical studies are reported for the reaction of FN02 with the radicals CH3, t-butyl, and C13H21, which are templates for the radical site of a hydrogenated diamond surface. All structures axe fully optimized using density functional theory (DFT) based on the B3LYP functional. Calibration calculations axe performed for CH3 + FNO2 using the coupled cluster approach, the the internally contracted multireference configuration. interaction method, and second order perturbation theory based upon complete active space SCF (CASSCF) reference wave function. These calibration calculations support the B3LYP approach for the calculation of bond energies, but show the B3LYP barrier is too low. Combining the calibration calculations with the larger clusters yields our best estimate of a barrier of about 10 kcal/mol. for the reaction of FNO2 with a radical site on hydrogenated diamond.

Thuemmel, H. T.↗
NASA NTRS2010

Free-Free Transitions in the Presence of Laser Fields at Very Low Incident Electron Energy

We study the free-free transition in electron-hydrogenic systems in ground state in presence of an external laser field at very loud incident energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen to be monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser in a nonperturbative manner by choosing a Volkov wave function for it. The scattering weave function for the electron is solved numerically by taking into account the effect of the electron exchange, short-range as well as of the long-range interactions to get the S and P wave phase shifts while for the higher angular momentum phase shifts the exchange approximation has only been considered. We calculate the laser assisted differential cross sections (LADCS) for the aforesaid free-free transition process for single photon absorption/emission. The laser intensity is chosen to be much less than the atomic field intensity. A strong suppression is noted in the LADCS as compared to the field free (FF) cross sections. Unlike the FF ones, the LADCS exhibit some oscillations having a distinct maximum at a low value of the scattering angle depending on the laser parameters as well as on the incident energies.

Bhatia, A. K.↗
NASA NTRS1973

Excited electronic states of O2/-/.

Configuration interaction (CI) variational trial functions (which assure formally correct dissociation) and the single-configuration self-consistent-field approximation are applied to the calculation of the excited electronic states of the negatively charged oxygen molecule. The energy curves and wave functions of these states are analyzed. All the excited states are found to have equilibrium-internuclear separations at least 1 a.u. larger than the ground state. The two lowest energy states are characterized, respectively, as shape and valence Feshbach resonances.

Krauss, M.↗
NASA NTRS1992

Ab initio multireference study of the BN molecule

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

Martin, J. M. L.↗
NASA NTRS1971

Heuristic theory of positron-helium scattering.

An error in a previous modified adiabatic approximation (Drachman, 1966), due to a lack of generality in the form of the short-range correlation part of the wave function for L greater than zero, is corrected heuristically by allowing the monopole suppression parameter to depend on L. An L-dependent local potential is constructed to fit the well-known positron-hydrogen s, p, and d wave phase shifts below the rearrangement threshold. The same form of potential yields a positron-helium cross-section in agreement with a recent experimental measurement near threshold.

Drachman, R. J.↗
NASA NTRS2000

Multi-Disciplinary Design Optimization Using WAVE

The current preliminary design tools lack the product performance, quality and cost prediction fidelity required to design Six Sigma products. They are also frequently incompatible with the tools used in detailed design, leading to a great deal of rework and lost or discarded data in the transition from preliminary to detailed design. Thus, enhanced preliminary design tools are needed in order to produce adequate financial returns to the business. To achieve this goal, GEAE has focused on building the preliminary design system around the same geometric 3D solid model that will be used in detailed design. With this approach, the preliminary designer will no longer convert a flowpath sketch into an engine cross section but rather, automatically create 3D solid geometry for structural integrity, life, weight, cost, complexity, producibility, and maintainability assessments. Likewise, both the preliminary design and the detailed design can benefit from the use of the same preliminary part sizing routines. The design analysis tools will also be integrated with the 3D solid model to eliminate manual transfer of data between programs. GEAE has aggressively pursued the computerized control of engineering knowledge for many years. Through its study and validation of 3D CAD programs and processes, GEAE concluded that total system control was not feasible at that time. Prior CAD tools focused exclusively on detail part geometry and Knowledge Based Engineering systems concentrated on rules input and data output. A system was needed to bridge the gap between the two to capture the total system. With the introduction of WAVE Engineering from UGS, the possibilities of an engineering system control device began to formulate. GEAE decided to investigate the new WAVE functionality to accomplish this task. NASA joined GEAE in funding this validation project through Task Order No. 1. With the validation project complete, the second phase under Task Order No. 2 was established to develop an associative control structure (framework) in the UG WAVE environment enabling multi-disciplinary design of turbine propulsion systems. The capabilities of WAVE were evaluated to assess its use as a rapid optimization and productivity tool. This project also identified future WAVE product enhancements that will make the tool still more beneficial for product development.

Irwin, Keith↗
NASA NTRS1977

A spectral domain method for remotely probing stratified media

The problem of remotely probing a stratified, lossless, dielectric medium is formulated using the spectral domain method of probing. The response of the medium to a spectrum of plane waves incident at various angles is used to invert the unknown profile. For TE polarization, the electric field satisfies a Helmholtz equation. The inverse problem is solved by means of a new representation for the wave function. The principal step in this inversion is solving a second kind Fredholm equation which is very amenable to numerical computations. Several examples are presented including some which indicate that the method can be used with experimentally obtained data. When the fields exhibit a surface wave behavior, a unique inversion can be obtained only if information about the magnetic field is also available. In this case, the inversion is accomplished by a two-step procedure which employs a formula of Jost and Kohn. Some examples are presented, and an approach which greatly shortens the computations without greatly deteriorating the results is discussed.

Schaubert, D. H.↗
NASA NTRS1991

Quantum mechanical calculations to chemical accuracy

The accuracy of current molecular-structure calculations is illustrated with examples of quantum mechanical solutions for chemical problems. Two approaches are considered: (1) the coupled-cluster singles and doubles (CCSD) with a perturbational estimate of the contribution of connected triple excitations, or CCDS(T); and (2) the multireference configuration-interaction (MRCI) approach to the correlation problem. The MRCI approach gains greater applicability by means of size-extensive modifications such as the averaged-coupled pair functional approach. The examples of solutions to chemical problems include those for C-H bond energies, the vibrational frequencies of O3, identifying the ground state of Al2 and Si2, and the Lewis-Rayleigh afterglow and the Hermann IR system of N2. Accurate molecular-wave functions can be derived from a combination of basis-set saturation studies and full configuration-interaction calculations.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1995

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Thuemmel, Helmar T.↗
NASA NTRS1994

Probing the antiferromagnetic long-range order with Glauber spin states

It is well known that the ground state of low-dimensional antiferromagnets deviates from Neel states due to strong quantum fluctuations. Even in the presence of long-range order, those fluctuations produce a substantial reduction of the magnetic moment from its saturation value. Numerical simulations in anisotropic antiferromagnetic chains suggest that quantum fluctuations over Neel order appear in the form of localized reversal of pairs of neighboring spins. In this paper, we propose a coherent state representation for the ground state to describe the above situation. In the one-dimensional case, our wave function corresponds to a two-mode Glauber state, when the Neel state is used as a reference, while the boson fields are associated to coherent flip of spin pairs. The coherence manifests itself through the antiferromagnetic long-range order that survives the action of quantum fluctuations. The present representation is different from the standard zero-point spin wave state, and is asymptotically exact in the limit of strong anisotropy. The fermionic version of the theory, obtained through the Jordan-Wigner transformation, is also investigated.

Cabrera, Guillermo G.↗
NASA NTRS2018

Learning Model Structural Uncertainty with Gaussian Processes

The advent of commercially available quantum computers has marked the beginning of quantum computing as a reality. Both quantum gate and annealing computers have been released by major computer hardware companies. In this work, the D-Wave 2XTM quantum annealing computer housed at the NASA Advanced Systems computational facility is investigated to accelerate Machine Learning (ML) for image registration. NASA collects large amounts of images over the globe remotely using space-based monitoring. Images of a fixed areas of the land surface are taken over time. Due to the orbit of the sensors, the viewing angles deviate slightly, and it is necessary to align or register the images precisely to create image time series over the land surface. Unaligned images can lead to substantial analysis errors. These time-series are then used in modeling Earth Systems models such as hydrological, weather, and carbon monitoring models. In this work, we consider the Moderate Resolution Image Spectrometer (MODIS) data collected by the NASA's terra satellite. Artificial Neural Networks (ANNs) is a natural fit for ML modelling of images. Several successes have been reported using machine learning related to image processing. We investigate the use of ML to register MODIS images. ANNs are investigated in combination with a Restricted Boltzmann Machines (RBM) as an auto-encoder. We will present results showing the accuracy and efficiency of this approach.The D-Wave 2XTM quantum annealer samples the ground-state wave-function of a spin-Ising systems with quadratic interactions between qubits and a Chimera connectivity. The system sits in a ~15 mK thermal bath. One can think of the system as being placed in the ground state initially and subject to thermal excitations governed by Boltzmann statistics. If this is assumed true, one can use the statistics from the D-Wave 2XTM to train RBMs. Generating statistics for training Boltzmann machines is an NP-hard problem and constitutes the largest compute cost. We investigate the use of the D-Wave 2XTM to accelerate the training of the RBMs in our ANNs and report on the results.

Kouatchou, Jules↗
NASA NTRS1974

Dynamic-local-field approximation for the quantum solids

A local-molecular-field description for the ground-state properties of the quantum solids is presented. The dynamical behavior of atoms contributing to the local field, which acts on an arbitrary pair of test particles, is incorporated by decoupling the pair correlations between these field atoms. The energy, pressure, compressibility, single-particle-distribution function, and the rms atomic deviations about the equilibrium lattice sites are calculated for H2, He-3, and He-4 over the volume range from 5 to 24.5 cu cm/mole. The results are in close agreement with existing Monte Carlo calculations wherever comparisons are possible. At very high pressure, the results agree with simplified descriptions which depend on negligible overlap of the system wave function between neighboring lattice sites.

Etters, R. D.↗
NASA NTRS1990

Time-dependent wave-packet method for the complete determination of S-matrix elements for reactive molecular collisions in three dimensions

An alternative time-dependent wave-packet method for treating three-dimensional gas phase reactive atom-diatom collisions is presented. The method employs a nonreactive body-frame wave packet propagation procedure, made possible by judicious use of absorbing optical potentials, a novel scheme for interpolating the wave function from coordinates in one arrangement to those in another and the fact that the time-dependent Schroedinger equation is an initial-value problem. The last feature makes possible a computationally viable and accurate procedure for changing from one arrangement's coordinates to another. In addition, the method allows the determination of S-matrix elements over a wide range of energies from a single wave-packet propagation. The method is illustrated by carrying out detailed calculations of inelastic and reactive scattering in the H + H2 system using the Liu-Siegbahn-Truhlar-Horowitz potential surface.

Judson, Richard S.↗