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
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Electric Field Reconstruction in the Image Plane of a High-Contrast Coronagraph Using a Set of Pinholes around the Lyot Plane
In a setup similar to the self coherent camera, we have added a set of pinholes in the diffraction ring of the Lyot plane in a high-contrast stellar Lyot coronagraph. We describe a novel complex electric field reconstruction from image plane intensity measurements consisting of light in the coronagraph's dark hole interfering with light from the pinholes. The image plane field is modified by letting light through one pinhole at a time. In addition to estimation of the field at the science camera, this method allows for self-calibration of the probes by letting light through the pinholes in various permutations while blocking the main Lyot opening. We present results of estimation and calibration from the High Contrast Imaging Testbed along with a comparison to the pair-wise deformable mirror diversity based estimation technique. Tests are carried out in narrow-band light and over a composite 10% bandpass.
coronagraphs↗
An Exact Separation of the Spin-Free and Spin-Dependent Terms of the Dirac-Coulomb-Breit Hamiltonian
The Dirac Hamiltonian is transformed by extracting the operator (sigma x p)/2mc from the small component of the wave function and applying it to the operators of the original Hamiltonian. The resultant operators contain products of Paull matrices that can be rearranged to give spin-free and spin-dependent operators. These operators are the ones encountered in the Breit-Pauli Hamiltonian, as well as some of higher order in alpha(sup 2). However, since the transformation of the original Dirac Hamiltonian is exact, the new Hamiltonian can be used in variational calculations, with or without the spin-dependent terms. The new small component functions have the same symmetry properties as the large component. Use of only the spin-free terms of the new Hamiltonian permits the same factorization over spin variables as in nonrelativistic theory, and therefore all the post-Self-Consistent Field (SCF) machinery of nonrelativistic calculations can be applied. However, the single-particle functions are two-component orbitals having a large and small component, and the SCF methods must be modified accordingly. Numerical examples are presented, and comparisons are made with the spin-free second-order Douglas-Kroll transformed Hamiltonian of Hess.
Dyall, Kenneth G.↗
An energy principle for high-latitude electrodynamics
A theoretical model for mid- and high-latitude electric fields and currents is constructed using Fourier analysis methods. A two-dimensional planar ionosphere with an enhanced conductivity auroral belt and field-aligned currents at the edges is employed. The postulate that the electric field and currents adjust self-consistently to minimize the global Joule dissipation rate defines a theoretical relation between the primary and secondary field-aligned currents. This so-called minimal dissipation configuration is examined using several input field-aligned current models, and graphical solutions for the electric field and ionospheric current are shown. A detailed discussion and interpretation of the solutions with relation to diverse observations and high-latitude phenomenology are included.
Barbosa, D. D.↗
A comparison of the coupled cluster and internally contracted averaged coupled-pair functional levels of theory for the calculation of the MCH2(+) binding energies for M = Sc to Cu
The correlation contribution to the M-C binding energy for the MCH2(+) systems can exceed 100 kcal/mol. At the self-consistent field (SCF) level, these systems can be more than 50 kcal/mol above the fragment energies. In spite of the poor zeroth-order reference, the coupled cluster single and double excitation method with a perturbational estimate of triple excitations, CCSD(T), method is shown to provide an accurate description of these systems. The maximum difference between the CCSD(T) and internally contracted averaged coupled-pair functional binding energies is 1.5 kcal/mol for CrCH2(+), with the remaining systems agreeing to within 1.0 kcal/mol.
Bauschlicher, Charles W., Jr.↗
Photodissociation of CH2. I - Potential energy surfaces of the dissociation into CH and H
The possible photodissociation pathways of the CH2 radical are studied using ab initio multireference configuration-interaction methods, and accurate photodissociation cross sections and branching ratios for the production of CH + H and C + H2 are obtained. Potential energy surfaces were calculated using the Wuppertal-Bonn self-consistent field plus a multireference single and double-excitation configuration interaction package of programs. Two-dimensional potential energy surfaces of the ten lowest triplet states correlating with the seven lowest states of CH were calculated as functions of bond angle and one C-H bond distance, keeping the other C-H bond distance fixed at the equilibrium CH2 value.
Bearda, Robert A.↗
Turbulent MHD transport coefficients - An attempt at self-consistency
In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.
Chen, H.↗
Computation of potential flows with embedded vortex rings and applications to helicopter rotor wakes
A finite difference scheme for solving the motion of a number of vortex rings is developed. The method is an adaptation of the 'cloud-in-cell' technique to axisymmetric flows, and is thus a combined Eulerian-Lagrangian technique. A straightforward adaptation of the cloud-in-cell scheme to an axisymmetric flow field is shown to introduce a grid dependent self-induced velocity to each vortex ring. To correct this behavior the potential is considered to consist of two parts, a local and a global field. An improved difference formula is derived, allowing the accurate calculation of the potential at points near vortex locations. The local potential is then subtracted before calculating the velocity, leaving only the influences of the remaining vortices. The correct self-induced velocity is then explicitly added to the vortex velocity. Calculations of the motion of one and two vortex rings are performed, demonstrating the ability of the new method to eliminate the grid dependence of the self-induced velocity. The application of the method to the calculation of helicopter rotor flows in hover is attempted.
Roberts, T. W.↗
Experimental evaluation of self-calibrating cavity radiometers for use in earth flux radiation balance measurements from satellites
A method for evaluating out-of-field response of wide-field, earth-viewing satellite radiometers is described. The equipment which simulates the earth and space consists of a central blackbody surrounded by a cooled ring. The radiometric and orbital considerations are discussed. Some test results for prototype ERBE cavity sensors are included. This presentation is restricted to longwave radiative transfer
Hickey, J. R.↗
Radio jet refraction in galactic atmospheres with static pressure gradients
A theory of double radio sources which have a 'Z' or 'S' morphology is proposed, based on the refraction of radio jets in the extended atmosphere of an elliptical galaxy. The model describes a collimated jet of supersonic material bending self-consistently under the influence of external static pressure gradients. Gravity and magnetic fields are neglected in the simplest case except insofar as they determine the static pressure distribution. The calculation is a straightforward extension of a method used to calculate a ram-pressure model for twin radio trails ('C' morphology). It may also be described as a continuous-jet version of a buoyancy model proposed in 1973. The model has the added virtue of invoking a galactic atmosphere similar to those already indicated by X-ray measurements of some other radio galaxies and by models for the collimation of other radio jets.
Henriksen, R. N.↗
Vortex motion in wall-bounded viscous flow
A factor of general interest in a broad class of wall-bounded flows is the dynamic evolution of vortical structures through the flow. The structures are three-dimensional, and an overall mathematical description of such entities has not yet been formulated. One of the objectives of the present investigation is concerned with the establishment of a framework, based on first principles, which may form a basis for more detailed analytical studies. Another aim is related to the establishment of boundary and initial conditions in numerical experiments. The mathematical framework employed involves the method of matched asymptotic expansions, and an inner solution field is constructed which consists of a two-dimensional vortical structure. The outer solution field is taken to be an otherwise undisturbed laminar two-dimensional parallel or self-similar viscous flowfield.
Gatski, T. B.↗
Theoretical study of transition-metal ions bound to benzene
Theoretical binding energies are reported for all first-row and selected second-row transition metal ions (M+) bound to benzene. The calculations employ basis sets of at least double-zeta plus polarization quality and account for electron correlation using the modified coupled-pair functional method. While the bending is predominantly electrostatic, the binding energies are significantly increased by electron correlation, because the donation from the metal d orbitals to the benzene pi* orbitals is not well described at the self-consistent-field level. The uncertainties in the computed binding energies are estimated to be about 5 kcal/mol. Although the calculated and experimental binding energies generally agree to within their combined uncertainties, it is likely that the true binding energies lie in the lower portion of the experimental range. This is supported by the very good agreement between the theoretical and recent experimental binding energies for AgC6H6(+).
Bauschlicher, Charles W., Jr.↗
Transient Creep of a Composite Lower Crust: Constitutive Theory - 1
A composite model is proposed to describe the time-dependent response of the Earth's lower crust. The motivation for such it model is twofold: First, new observations of widespread postseismic deformation indicate that the deep continental crust responds viscoelastically, having both long-and short-term decay times. Second, by any number of observationally based rationales, the lower crust is compositionally and structurally heterogeneous over many length scales. For heterogeneities that have much smaller characteristic lengths than the minimum deformation wavelength of interest, the aggregate rheology can be described by composite media theory. For wavelengths of the order of the thickness of the lower crust (approx. = 25-40 km) and larger, composite theory may be applied to heterogeneities that are smaller than about several hundred meters, or equivalent to the vertical extent of a thick lower crustal mylonitic shear zone. The composite media theory developed here is constructed using both Eshelhy-Mori-Tanaka theory for aligned generalized spheroidal inclusions and a generalized self-consistent method. The inclusions and matrix are considered to be Maxwellian viscoelastic: a rheology that is consistent with past homogeneous models of postseismic stress relaxation. The composite theory presented here introduces a transient response to a suddenly imposed stress field which does not appear in homogeneous Maxwell models. Analytic expressions for the amplitude and duration of the transient and for the effective long-and short-term viscosities of the composite are given which describe the sensitivity to inclusion concentration (phi), to shape, and to ratio of inclusion-to-matrix viscosity (R).
Ivins, Erik R.↗
Equilibrium stellar systems with spindle singularities
Equilibrium sequences of axisymmetric Newtonian clusters that tend toward singular states are constructed. The distribution functions are chosen to be of the form f = f(E, Jz). The numerical method then determines the density and gravitational potential self-consistently to satisfy Poisson's equation. For the prolate models, spindle singularities arise from the depletion of angular momentum near the symmetry axis. While the resulting density enhancement is confined to the region near the axis, the influence of the spindle extends much further out through its tidal gravitational field. Centrally condensed prolate clusters may contain strong-field regions even though the spindle mass is small and the mean cluster eccentricity is not extreme. While the calculations performed here are entirely Newtonian, the issue of singularities is an important topic in general relativity. Equilibrium solutions for relativistic star clusters can provide a testing ground for exploring this issue. The methods used in this paper for building nonspherical clusters can be extended to relativistic systems.
Shapiro, Stuart L.↗
Can Malin's gravitational-field equations be modified to obtain a viable theory of gravity
Malin's (1975) gravitational theory, which was recently shown by Lindblom and Nester (1975) to be incorrect, is modified by means of a recently proposed method for obtaining viable gravitational theories. The resulting self-consistent theory, which is in effect a Rastall-type modification of the Einstein theory, exhibits nonconservation of momentum, yet agrees with all experimental limits known to date within the post-Newtonian approximation framework.
Smalley, L. L.↗
Lateral temperature variations at the core-mantle boundary deduced from the magnetic field
Recent studies of the secular variation of the earth's magnetic field over periods of a few centuries have suggested that the pattern of fluid motion near the surface of earth's outer core may be strongly influenced by lateral temperature variations in the lowermost mantle. This paper introduces a self-consistent method for finding the temperature variations near the core surface by assuming that the dynamical balance there is geostrophic and that lateral density variations there are thermal in origin. As expected, the lateral temperature variations are very small. Some agreement is found between this pattern and the pattern of topography of the core-mantle boundary, but this does not conclusively answer to what extent core surface motions are controlled by the mantle, rather than being determined by processes in the core.
Bloxham, Jeremy↗
Experiments with a self-correcting wind tunnel
The feasibility of controlling the flow actively through the walls of a transonic, porous wall wind tunnel in order to minimize wall interference effects on a test model is demonstrated. The method is based upon measuring the components of the disturbance velocity at discrete points along an imaginary surface in the flow field within the tunnel. A mathematical formulation of the flow field exterior to the surface including the boundary condition for unconfined flow, i.e., that all disturbance vanish at infinite, is used to determine if these measured velocity components are consistent with that boundary condition. If they are not, the theory provides a better approximation to the velocity component for unconfined flow, and the flow through the tunnel walls is readjusted iteratively until the measured quantities are consistent with unconfined flow. A brief review of theoretical methods is followed by a description of the Calspan self correcting wind tunnel design and operation, calibration with and without active wall control. Typical results obtained by approximating a conventional porous wall wind tunnel for an 0012 airfoil show that active wall control largely reproduces the correct shock wave position, eliminates wall interference of lift and drag, and reduces the interference effects on pitching moment to 10%.
Vidal, R. J.↗
A hybrid asymptotic-modal analysis of the EM scattering by an open-ended S-shaped rectangular waveguide cavity
The electromagnetic fields (EM) backscatter from a 3-dimensional perfectly conducting S-shaped open-ended cavity with a planar interior termination is analyzed when it is illuminated by an external plane wave. The analysis is based on a self-consistent multiple scattering method which accounts for the multiple wave interactions between the open end and the interior termination. The scattering matrices which described the reflection and transmission coefficients of the waveguide modes reflected and transmitted at each junction between the different waveguide sections, as well at the scattering from the edges at the open end are found via asymptotic high frequency methods such as the geometrical and physical theories of diffraction used in conjunction with the equivalent current method. The numerical results for an S-shaped inlet cavity are compared with the backscatter from a straight inlet cavity; the backscattered patterns are different because the curvature of an S-shaped inlet cavity redistributes the energy reflected from the interior termination in a way that is different from a straight inlet cavity.
Law, P. H.↗