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Results for “self-consistent field”

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 19 records

Numerical results in the statistical theory of thermal turbulence

Several statistical theories of turbulence are applied to thermal convection problem, and are compared in a series of numerical calculations. Results are presented for both the case of very large and very small Prandtl numbers, and for moderate Rayleigh numbers. The theories compared are the direct-interaction approximation, the self-consistent field approximation, the quasi-linear approximation, the quasi-normal approximation, and a 'Markovianized' quasi-normal approximation. Results for these theories are then compared with some simple exact solutions to the statistical problem. The results indicate that the direct-interaction and the self-consistent field method give satisfactory results at all Rayleigh numbers investigated, whereas the procedures based on the quasi-normal approximation give sensible results only at small Rayleigh numbers.

Herring, J. R.↗

The closure approximation in the hierarchy equations.

The expectation of the solution process in a stochastic operator equation can be obtained from averaged equations only under very special circumstances. Conditions for validity are given and the significance and validity of the approximation in widely used hierarchy methods and the ?self-consistent field' approximation in nonequilibrium statistical mechanics are clarified. The error at any level of the hierarchy can be given and can be avoided by the use of the iterative method.

Adomian, G.↗

Spin-projected and extended SCF calculations.

Spin restricted, unrestricted, projected unrestricted and extended SCF wave functions energies compared, discussing calculation method for spin extended SCF functions

WAVE FUNCTION↗

Confirmation of the predicted Hartree-Fock limit in BeH sub 2.

We have recently estimated the total energy of the BeH 2 molecule as -15.918 ± 0.015 au. One of the steps in the analysis was to estimate the difference between the SCF energies computed with a minimal basis set of Slater orbits and with the best possible single-determinant wave function, the so-called Hartree-Fock limit and was predicted to be -15.773 ± 0.007 au for BeH 2 .

Molecular energy↗

Estimate of the Total Energy of the Beh(sub 2) Molecule

The existence of gaseous BeH 2 , predicted from simple valence theory, has still not been established experimentally. We have estimated the total energy of this molecule, assumed linear symmetric, as the sum of four negative terms; the calculated SCF energy, the SCF error to the Hartree-Fock limit, the correlation energy to the exact nonrelativistic energy, and the relativistic energy.

Molecular energy↗

Ion-wave current instabilities and anomalous resistivity.

A theory of ion-wave current instabilities which takes into account, in a self-consistent manner, the inhomogeneities generated by field-aligned currents in a collisionless plasma is presented. Diamagnetic current associated with the current-produced density gradient is included in the distribution. The theory predicts that for a given frequency, the current threshold for ion-wave current instabilities is, in general, much below the threshold of ion acoustic instability in a uniform plasma as given by Fried and Gould. The current threshold is essentially zero in the limit when the ion Landau damping effect is negligible, or equivalently, the ion-wave current instabilities are absolute if there are no limitations on the wavelength. This is true even in the absence of externally applied density gradients in contrast to Kadomtsev's drift-wave results. For dimensions of interest in laboratory plasmas, the predicted linear growth rate increases with increasing longitudinal wavelength and with decreasing wavelength parallel to the diamagnetic current. Under the conditions of an experiment on anomalous resistivity (the dimensions but not the geometry of the machine have been considered), there is good agreement between the predicted onset of ion-wave current instabilities and the experimental data on the onset of anomalous resistivity.

Kan, J. R.↗

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

Smith, J. R.↗