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Results for “slater determinant”

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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

Bauschlicher, C. W., Jr.↗
NASA NTRS1991

Active versus passive damping in large flexible structures

Optimal passive and active damping control can be considered in the context of a general control/structure optimization problem. Using a mean square output response approach, it is shown that the weight sensitivity of the active and passive controllers can be used to determine an optimal mix of active and passive elements in a flexible structure.

Slater, Gary L.↗
NASA NTRS1993

A comparison of viscoelastic damping models

Modern finite element methods (FEM's) enable the precise modeling of mass and stiffness properties in what were in the past overwhelmingly large and complex structures. These models allow the accurate determination of natural frequencies and mode shapes. However, adequate methods for modeling highly damped and high frequency dependent structures did not exist until recently. The most commonly used method, Modal Strain Energy, does not correctly predict complex mode shapes since it is based on the assumption that the mode shapes of a structure are real. Recently, many techniques have been developed which allow the modeling of frequency dependent damping properties of materials in a finite element compatible form. Two of these methods, the Golla-Hughes-McTavish method and the Lesieutre-Mingori method, model the frequency dependent effects by adding coordinates to the existing system thus maintaining the linearity of the model. The third model, proposed by Bagley and Torvik, is based on the Fractional Calculus method and requires fewer empirical parameters to model the frequency dependence at the expense of linearity of the governing equations. This work examines the Modal Strain Energy, Golla-Hughes-McTavish and Bagley and Torvik models and compares them to determine the plausibility of using them for modeling viscoelastic damping in large structures.

Slater, Joseph C.↗
DOE OSTI2022

Quantification of electron correlation for approximate quantum calculations

State-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable computational cost to solve the many-body Schrödinger equation. By far, the most common property used to assess accuracy has been the total energy; however, total energies do not give a complete picture of electron correlation. In this work, we assess the von Neumann entropy of the one-particle reduced density matrix (1-RDM) to compare selected configuration interaction (CI), coupled cluster, variational Monte Carlo, and fixed-node diffusion Monte Carlo for benchmark hydrogen chains. A new algorithm, the circle reject method, is presented, which improves the efficiency of evaluating the von Neumann entropy using quantum Monte Carlo by several orders of magnitude. The von Neumann entropy of the 1-RDM and the eigenvalues of the 1-RDM are shown to distinguish between the dynamic correlation introduced by the Jastrow and the static correlation introduced by determinants with large weights, confirming some of the lore in the field concerning the difference between the selected CI and Slater–Jastrow wave functions.

Chemistry↗
NASA NTRS2000

Comparison of Columnar Water Vapor Measurements During The Fall 1997 ARM Intensive Observation Period: Solar Transmittance Methods

In the fall of 1997, during an Intensive Observation Period (IOP), the Atmospheric Radiation Measurement (ARM) program conducted a study of water vapor abundance measurement at its Southern Great Plains (SGP) site. Among a large number of instruments, four sun-tracking radiometers were present to measure the columnar water vapor (CWV). All four solar radiometers retrieve CWV by measuring total solar transmittance in the 0.94-gm water vapor absorption band and subtracting contributions due to Rayleigh, ozone and aerosol transmittances. The aerosol optical depth comparisons among the same four radiometers has been presented elsewhere (Geophys. Res. Lett., 26, 17, 2725-2728, 1999). We have used three different methods to retrieve CWV. In a first round of comparison no attempt was made to standardize on the same radiative transfer model and its underlying water vapor spectroscopy. In the second round of comparison we used the same line-by-line code (which includes recently corrected H2O spectroscopy) to retrieve CAN from all four suntracking radiometers. This decreased the mean CWV by 8% or 13%. The spread of 8% in the solar radiometer results found when using the same model is an indication of the other-than-model uncertainties involved in determining CWV from solar transmittance measurements with current instrumentation.

Schmid, B.↗
NASA NTRS1990

Improved evaluation of optical depth components from Langley plot data

A simple, iterative procedure to determine the optical depth components of the extinction optical depth measured by a solar radiometer is presented. Simulated data show that the iterative procedure improves the determination of the exponent of a Junge law particle size distribution. The determination of the optical depth due to aerosol scattering is improved as compared to a method which uses only two points from the extinction data. The iterative method was used to determine spectral optical depth components for June 11-13, 1988 during the MAC III experiment.

Biggar, S. F.↗
NASA NTRS1984

Method of reducing temperature in high-speed photography

A continuing problem in high-speed motion picture photography is adequate lighting and the associated temperature rise. Large temperature rises can damage subject matter and make recording of the desired images impossible. The problem is more severe in macrophotography because of bellows extension and the necessary increase in light. This report covers one approach to reducing the initial temperature rise: the use of filters and heat-absorbing materials. The accompanying figures provide the starting point for selecting distance as a function of light intensity and determining the associated temperature rise. Using these figures will allow the photographer greater freedom in meeting different photographic situations.

Walker, E. D.↗
NASA NTRS1983

Spectroradiometric calibration of the thematic mapper and multispectral scanner system

The design of a spectroradiometer under construction for atmosheric and surface measurements at White Sands, New Mexico is described. The instrument's observation capability encompasses (1) measuring the solar radiance at a number of wavelengths as a function of air mass for Langley plot analysis in order to generate the optical depth; (2) measuring the ground radiance to determine the absolute ground reflectance; and (3) measuring the sky radiance as a method of checking the accuracy of the radiative transfer program.

Slater, P. N.↗
DOE OSTI2025

Kβ X-ray Emission Spectra Analysis Using Bayesian Optimization

The Kβ X-ray emission spectrum of 3 d transition metals is rich with electronic and structural information due to strong exchange interactions with the valence shell of the metal, and has become crucial for understanding their spin and oxidation states. The spectrum is commonly treated using crystal-field multiplet theory, a semi-empirical theory that uses tunable parameters to control the strength of the effects present in X-ray emission spectroscopy (XES). However, determining the experimental values of these parameters remains a challenge. We present a methodology that applies Bayesian optimization to crystal-field multiplet theory to determine parameter values. The algorithm is tested on the X-ray emission spectra of a collection of Mn, Co, and Ni oxides. We are able to find optimal values for the four most impactful parameters: Slater−Condon reduction factors F dd , F pd , and G pd , and crystal field splitting 10 Dq . The algorithm produces significantly improved accuracy compared to current analysis methods, and probes interparameter dependencies by modeling the error landscape. This advancement enhances XES analysis by offering an approach of obtaining quantitative electronic structural information on 3 d transition metal valence shells, facilitating applications across various scientific fields.

Bayesian optimization↗
NASA NTRS1986

Theoretical dissociation energies for ionic molecules

Ab initio calculations at the self-consistent-field and singles plus doubles configuration-interaction level are used to determine accurate spectroscopic parameters for most of the alkali and alkaline-earth fluorides, chlorides, oxides, sulfides, hydroxides, and isocyanides. Numerical Hartree-Fock (NHF) calculations are performed on selected systems to ensure that the extended Slater basis sets employed for the diatomic systems are near the Hartree-Fock limit. Extended Gaussian basis sets of at least triple-zeta plus double polarization equality are employed for the triatomic system. With this model, correlation effects are relatively small, but invariably increase the theoretical dissociation energies. The importance of correlating the electrons on both the anion and the metal is discussed. The theoretical dissociation energies are critically compared with the literature to rule out disparate experimental values. Theoretical (sup 2)Pi - (sup 2)Sigma (sup +) energy separations are presented for the alkali oxides and sulfides.

Langhoff, S. R.↗
NASA NTRS1988

Position sensitivity of MAMA detectors

The results of laboratory and telescopic measurements of the position sensitivity of a visible MAMA detector utilizing a 'coarse-fine' array are presented. The photometric accuracy of this detector was determined under point source illumination. It was found that computed centroid positions are accurate across the entire array to within 0.04 pixels.

Morgan, J. S.↗
NASA NTRS1975

Atomic emission spectroscopy

The relationship between the Slater-Condon theory and the conditions within the atom as revealed by experimental data was investigated. The first spectrum of Si, Rb, Cl, Br, I, Ne, Ar, and Xe-136 and the second spectrum of As, Cu, and P were determined. Methods for assessing the phase stability of fringe counting interferometers and the design of an autoranging scanning system for digitizing the output of an infrared spectrometer and recording it on magnetic tape are described.

Andrew, K. H.↗
NASA NTRS1986

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Langhoff, S. R.↗
NASA NTRS1989

A study of pseudoresonances in the application of the Schwinger variational principle to electron scattering from atomic hydrogen

The Schwinger variational principle is applied to s-wave electron-hydrogen atom scattering. Computationally, consistent with a recent paper by Apagyi et al. (1988), there are pseudoresonances at the static exchange level of approximation, but not at the static level. The T-matrix as well as the K-matrix version of the Schwinger principle is used with a real Slater basis, and the same results are obtained in both. The origin of the pseudoresonances from singularities in the separable potential that is effectively employed in the Lippman-Schwinger equation from which the Schwinger variational principle can be derived. The determination of the pseudoresonance parameters from the separable potential is computationally inexpensive and may be used to predict the pseudoresonance parameters for the scattering calculations so as to avoid them.

Weatherford, Charles A.↗
NASA NTRS1987

Field calibration of reference reflectance panels

A procedure for calibrating reference reflectance panels using the sun as the radiation source and a pressed-polytetrafluoroethylene powder standard is described. The directional/directional reflectance factor and the directional/hemispheric reflectance factor are examined. Directional/directional voltage responses for pressed-halon are analyzed. Three painted BaSO4 and one painted halon were calibrated using the proposed procedure. The effects of diffuse irradiance on reflectance-factor measurements are investigated. It is determined that the method has an accuracy on the order of 1 percent. The advantages and disadvantages of this method are discussed.

Jackson, Ray D.↗
NASA NTRS1987

Guidance on maneuvering flight paths for rotary wing aircraft

A synthesis procedure for on-line determination of variable speed trajectories in known winds between fixed way points is presented. The primary application is toward rotorcraft approach guidance, although the methodology can be directly applied to other types of vehicles and other problem areas. Trajectories are generated by appropriate combination of straight and turning flight segments to determine the horizontal ground track plus a vertical synthesis based on an energy rate approach. Perturbation equations and feedback laws for four-dimensional trajectory guidance are presented.

Slater, G. L.↗
NASA NTRS1989

The prediction of pseudo-resonance positions in the Schwinger variational principle

The Schwinger Variational Principle is appled to s-wave electron-hydrogen atom scattering. It is shown computationally, that, consistent with a paper by B. Apagyi, P. Levay, and K. Ladanyi, there are pseudo-resonances at the static exchange level of approximation, but not at the static level. The T-matrix was employed, as well as, the K-matrix version of the Schwinger Principle, with a real Slater basis, and obtained the same results in both. The origin of the pseudo-resonances as resulting from singularities in the separable potential that is effectively employed in the Lippmann-Schwinger equation from which the Schwinger Variational Principle can be derived. The determination of the pseudo-resonance parameters from the separable potential is computationally inexpensive and may be used to predict the pseudo-resonance parameters for the scattering calculations so that they may be avoided.

Weatherford, Charles A.↗