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Results for “Variational wave functional methods”

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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All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Acoustic wave propagation in a lined duct with non-uniform admittance

The problem of acoustic wave propagation in a lined duct with non-uniform liner admittance distribution has been analyzed. Two different methods of solution are discussed. Computations are made for a simple example of symmetrically lined two-dimensional duct containing a unit pressure source distribution. The non-uniform admittance variation is assumed to be a homogeneous random function along the direction of wave propagation. The influences of the spatial scale of the admittance variation, the magnitude of the variation and their dependence on mean liner admittance on sound attenuation are presented. The predicted trends agree qualitatively with existing experimental findings.

Yu, J. C.↗
NASA NTRS1990

A tomographic glimpse of the upper mantle source of magmas of the Jemez lineament, New Mexico

In this study, the lateral variations of the P wave velocity as a function of depth were examined for the regions of the Rio Grande rift and the Jemez lineament, to infer spatial distributions of partial melt in the upper mantle source zones for the rift and the lineament. The method involved measurements of teleismic P wave delays at a 22-station network followed by performing a damped least-squares three-dimensional inversion for these lateral variations. Results indicate that, directly beneath the Jemez lineament (but not beneath the Rio Grande rift), there is a 100-km-wide 1-2-percent low-P-wave-velocity feature in the depth range of 50-160 km. This implies that the volcanic potential of the Jemez lineaments continues to greatly exceed that of the Rio Grande rift.

Spence, William↗
NASA NTRS1973

The scattering of low energy positrons by helium

Kohn's variational method is used to calculate the positron-helium scattering length and low energy S-wave phase shifts for a quite realistic Hylleraas type of helium function containing an electron-electron correlation term. The zero energy wavefunction is used to calculate the value of the annihilation rate parameter Z sub eff. All the results are significantly different from those for Drachman's helium model B, but are in better agreement with the available experimental data.

Humberston, J. W.↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1990

Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.

Dyall, Kenneth G.↗
NASA NTRS2004

Electron-Hydrogen Elastic Scattering

Scattering by single-electron systems is always of interest because the wave function of the target is known exactly. Various approximations have been employed to take into account distortion produced in the target. Among them are the method of polarized orbitals and the close coupling approximation. Recently, e-H and e-He+ S-wave scattering in the elastic region has been studied using the Feshbach projection operator formalism. In this approach, the usual Hartree-Fock and exchange potentials are augmented by an optical potential and the resulting phase shifts have rigorous lower bounds. Now this method is being applied to the e-H P-wave scattering in the elastic region. The number of terms in the Hylleraas-type wave function for the 1,3 P phase shifts is 84 and the resulting phase shifts (preliminary) are given. The results have been given up to five digits because to that accuracy they are rigorous lower bounds. They are in general agreement with the variational (VAR) results of Armstead, and those obtained from the intermediate energy R-matrix method (RM) of Scholz et al., and the finite element method (FEM) of Botero and Shertzer. The later two methods do not provide any bounds on phase shifts.

Bhatia, A. K.↗
NASA NTRS1989

Composite structure dynamics and space applicability

Guided wave modes in cladded or uncladded fiber-reinforced composite plates and tubes have been analyzed using a stiffness method in which the displacement variation through the thickness is approximated by polynomial interpolation functions. This allows for an arbitrary number of laminations and fiber orientations different from lamina to lamina. It is shown that dispersive behavior of guided modes depends significantly on the cladding, number of laminae, and interfaces between the adjacent laminae. A hybrid modeling technique is described in which an inner region containing cracks (or other defects) is discretized by finite elements, and the field in the exterior region is represented in terms of modes that are found using the stiffness method described above. It is found that the reflected and transmitted amplitudes of modes vary significantly with the size of a transverse or longitudinal (delamination) crack and frequency. We have also studied the impact response of a unidirectional fiber-reinforced plate. Received signals at the epicentral and other locations are shown. Strong longitudinal anisotropy of the graphite/epoxy plate causes the signal to be considerably different from that in an isotropic plate.

Datta, Subhendu K.↗
NASA NTRS2003

Mass Polarization Effect in He-like Ions: First and Second Order

In a paper with a similar title Yamanaka has calculated the mass polarization effect (to first order in mu/M for several low-lying states of the two-electron atoms and ions with atomic number Z from 2 to 10. Here we improve the previous results by using Hylleraas variational wave functions with up to 560 terms and extend the calculation to include some additional states and the Z=1ground state. In addition, we compute the second-order effect using the method of pseudostate summation. In one appendix another method of computation is discussed and used as a check, while the energies of the Z=1 ions are presented and discussed in a second appendix.

Bhatia, A. K.↗
NASA NTRS1984

A variational method for the calculation of dynamic polarizabilities and two-photon transition moments - The dressed molecule approach

The solution of the time-dependent Schroedinger equation of the molecule + radiation field system is analyzed. A quantized radiation field is used. The relationship between the oscillatory wave function and the dressed state wave function is established, the oscillatory wave function being the solution if the radiation field is turned on at t = 0 and the dressed state being the stationary solution satisfying the boundary condition only if the field is present at t = negative infinity. In general, the oscillatory wave function can be expressed using a complete set of dressed states. However, in the presence of a nonresonant radiation field, the system is well represented by a single dressed state. Molecular properties such as dynamic polarizabilities and two-photon transition moments can be deduced from the dressed state wave function instead of the oscillatory wave function as in previous methods. Because of its stationary character, the dressed state is more amenable to approximate calculations. A CI method is developed for this purpose. The CI matrix is simple in form and can be readily constructed using existing computer codes. The present method can also be adapted to calculate other optical properties.

Huo, W. M.↗
NASA NTRS1998

Phase Inversion: Inferring Solar Subphotospheric Flow and Other Asphericity from the Distortion of Acoustic Waves

A method is proposed for analyzing an almost monochromatic train of waves propagating in a single direction in an inhomogeneous medium that is not otherwise changing in time. An effective phase is defined in terms of the Hilbert transform of the wave function, which is related, via the JWKB approximation, to the spatial variation of the background state against which the wave is propagating. The contaminating effect of interference between the truly monochromatic components of the train is eliminated using its propagation properties. Measurement errors, provided they are uncorrelated, are manifest as rapidly varying noise; although that noise can dominate the raw phase-processed signal, it can largely be removed by low-pass filtering. The intended purpose of the analysis is to determine the distortion of solar oscillations induced by horizontal structural variation and material flow. It should be possible to apply the method directly to sectoral modes. The horizontal phase distortion provides a measure of longitudinally averaged properties of the Sun in the vicinity of the equator, averaged also in radius down to the depth to which the modes penetrate. By combining such averages from different modes, the two-dimensional variation can be inferred by standard inversion techniques. After taking due account of horizontal refraction, it should be possible to apply the technique also to locally sectoral modes that propagate obliquely to the equator and thereby build a network of lateral averages at each radius, from which the full three-dimensional structure of the Sun can, in principle, be determined as an inverse Radon transform.

Gough, Douglas↗
NASA NTRS1958

Application of the Method of Coordinate Perturbation to Unsteady Duct Flow

The method of coordinate perturbation is applied to the unsteady flow of a compressible fluid in ducts of variable cross section. Solutions, in the form of perturbation series, are obtained for unsteady flows in ducts for which the logarithmic derivative of area variation with respect to the space coordinate is a function of the 'smallness' parameter of the perturbation series. This technique is applied to the problem of the interaction of a disturbance and a shock wave in a diffuser flow. It is found that, for a special choice of the function describing the disturbance, the path of the shock wave can be expressed in closed form to first order. The method is then applied to the determination of the flow field behind a shock wave moving on a prescribed path in the x,t-plane. Perturbation series solutions for quite general paths are developed. The perturbation series solutions are compared with the more exact solutions obtained by the application of the method of characteristics. The approximate solutions are shown to be in reasonably accurate agreement with the solutions obtained by the method of characteristics.

Himmel, Seymour C.↗
NASA NTRS1985

Subseasonal and interannual variations of tropical convection and the El Nino/Southern Oscillation

It was found that during the northern winter, fluctuation in tropical convection is dominated by eastware propagating cloud clusters from the Indian Ocean. Most of these clusters reach as far as the central Pacific. Longitude time sections of outgoing longwave radiation (OLR) anomaly along the equator show that there are about 3 to 4 such episodes each winter. Also, simultaneous OLR anomalies over the equatorial central Pacific (ECP) and the maritime continent (MC) are negatively correlated and their variations are dominated by a 40 to 60 day period, suggesting the presence of a standing wave phenomenon. Such combination of propagating and standing phenomena can be captured by the extended empirical orthogonal function (EEOF) analysis. The EEOF method combines the temporal as well as the spatial correlation information to produce eigenmodes which have space time dependence. A 5 day and a 10 day lag in addition to the simultaneous spatial correlation is used.

Lau, K. M.↗
NASA NTRS2007

The Photodetachment of Ps ion and Low-Energy e(+) -H Collisions

Two calculations in the area of positron collisions are presented. The first is the calculation of the photodetachment cross section of the positronium negative ion (Ps-) using accurate variational wave functions for both the initial bound-state and the final P continuum state. The second is the calculation of partial wave cross sections for Ps(1s)-formation in ef -H(ls) collisions using the hyperspherical hidden crossing method. Since the S-wave Stiickelberg phase is close to pi, the very small S-wave Ps(1s) formation cross section can be understood in terms of destructive interference. Other examples in positron collisions are given where it is either known or expected that destructive interference is the cause of the small S-wave Ps(1s) formation cross section. In addition, examples are presented of processes in atomic physics where the Stiickelberg phase is a multiple of pi/2.

Ward, S.J.↗
NASA NTRS2014

D-Wave Electron-H, -He+, and -Li2+ Elastic Scattering and Photoabsorption in P States of Two-Electron Systems

In previous papers [A. K. Bhatia, Phys. Rev. A 85, 052708 (2012); 86, 032709 (2012); 87, 042705 (2013)] electron-H, -He+, and -Li2+ P-wave scattering phase shifts were calculated using the variational polarized orbital theory. This method is now extended to the singlet and triplet D-wave scattering in the elastic region. The long-range correlations are included in the Schrodinger equation by using the method of polarized orbitals variationally. Phase shifts are compared to those obtained by other methods. The present calculation provides results which are rigorous lower bonds to the exact phase shifts. Using the presently calculated D-wave and previously calculated S-wave continuum functions, photoionization of singlet and triplet P states of He and Li+ are also calculated, along with the radiative recombination rate coefficients at various electron temperatures.

D-wave↗
NASA NTRS1980

Nonrelativistic hyperfine splitting in muonic helium by adiabatic perturbation theory

Huang and Hughes have discussed the hyperfine splitting delta mu of muonic helium using a variational approach. In this paper, the Born-Oppenheimer approximation is used to simplify the evaluation of delta mu in the nonrelativistic limit. The first-order perturbed wave function of the electron is obtained in closed form by modifying the method used by Dalgarno and Lynn. The result is close to those of Huang and Hughes which required a large Hylleraas expansion and considerable extrapolation.

Drachman, R. J.↗