Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Wave function”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

Ab initio studies of low-lying 3Sigma(-), 3Pi, and 5Sigma(-) states of NH. I - Potential curves and dipole moment functions

Configuration interaction wave functions, potential energy curves, and dipole moment functions have been calculated for the four lowest 3Sigma(-) and the three lowest 3Pi states and 5Sigma(-) states of NH. The electronic wave functions were constructed to give a balanced description of valence-Rydberg interactions. Two repulsive states have been identified as important photodissociation pathways. Spectroscopic constants are presented for the bound states, and results are compared to other theoretical and experimental work. The possible predissociation of the A 3Pi state by the 1 5Sigma(-) state is discussed.

Goldfield, Evelyn M.↗
NASA NTRS1980

Parity-violating electric-dipole transitions in helium

The paper examines parity-violating electric-dipole transitions in He in order to gain insight into the reliability of approximate calculations which are carried out for transitions in many-electron atoms. The contributions of the nearest-lying states are computed with a variety of wave functions, including very simple product wave functions, Hartree-Fock functions and Hylleraas-type wave functions with up to 84 parameters. It is found that values of the matrix elements of the parity-violating interaction can differ considerably from the values obtained from the good wave functions, even when these simple wave functions give accurate values for the matrix elements in question

Hiller, J.↗
DOE OSTI2026

Improved energies and local energies with weighted variational Monte Carlo

Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of peak probability. The wave function is uncontrolled in the tails of the probability distribution, which can limit the accuracy of the trained wave function. To improve the approximation accuracy in the probability tails, this paper interprets VMC as a gradient flow in the space of wave functions, followed by a projection step. From this perspective, arbitrary probability distributions can be used in the projection step, allowing the user to prioritize accuracy in different regions of state space. Motivated by this theoretical perspective, the paper tests a weighted VMC method on the antiferromagnetic Heisenberg model for a periodic spin chain. Compared to traditional VMC, weighted VMC reduces the error in the ground state energy by a factor of 2, and it reduces the errors in the local energies away from the mode by large factors of 10 2 –10 4 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Molecular processes in a high temperature shock layer

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

Guberman, S. L.↗
NASA NTRS1999

A Critical Examination of Wind-Wave Spectral Functional Form

Traditionally, data from random ocean waves are presented in spectral functions. The spectra are the result of Fourier analysis. Fourier spectral analysis has dominated data analysis for, at least, the last hundred years. It has been the standard method for is examining the global amplitude-frequency distributions. Although Fourier transform valid under extremely general conditions, there are some crucial restrictions for the Fourier spectral analysis. The system must be linear, and the data must be stationary- otherwise, the resulting spectrum will make little physical sense. The stationarity requirement is also a common required criterion for most of other available data analysis methods. Nevertheless, few, if any, natural phenomena are linear and stationary. To compound these complications is the imperfection of our probes or numerical schemes the interactions of the imperfect probes even with a perfect linear system can make the final data nonlinear. Furthermore, all the available data are usually of finite duration. Under these conditions, Fourier analysis is of limited use, For lack of alternatives, however, Fourier analysis is still used to process such data. The loose application of Fourier analysis and the insouciant adoption of the stationary and linear assumptions may lead to misleading conclusions. Ocean waves are know to be nonlinear, and the wind system generating the wave field are seldom stationary- As a result, the traditional examination of the spectral form hardly made physical sense. A new method for analyzing nonlinear and nonstationary data has been developed. The key part is the Empirical Mode Decomposition (EMD) method with which any complicated data set can be decomposed into a finite and often small number of Intrinsic Mode Functions (IMF) that serve as the basis of the representation of the data, This decomposition method is adaptive, and, therefore, highly efficient. The IMFs admit well-behaved Hilbert transforms, and yield instantaneous energy and frequency as functions of time that give sharp identifications of imbedded structures. The final presentation of the results is an energy-frequency-time distribution, designated as the Hilbert Spectrum. Among the main conceptual innovations is the introduction of the instantaneous frequencies for complicated data sets, which eliminate the need of spurious harmonics to represent nonlinear and nonstationary signals. The spectral forms of the ocean waves are very different. This new method offers the first physical meaningful view of the wave spectrum. Data from laboratory and field will be presented to illustrate the differences.

Huang, Norden E.↗
NASA NTRS1961

Absolute Definition of Phase Shift in the Elastic Scattering of a Particle from Compound Systems

The projection of the target wave function on the total wave function of a scattered particle interacting with the target system is used to define an absolute phase shift including any multiples of pi. With this definition of the absolute phase shift, one can prove rigorously in the limit of zero energy for s-wave electrons scattered from atomic hydrogen that the triplet phase shift must approach a nonzero multiple of pi. One can further show that at least one pi of this phase shift is not connected with the existence of a bound state of the H- ion.

Temkin, A.↗
NASA NTRS1986

Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

King, H. F.↗
NASA NTRS1980

Electron-impact excitation of Li II in the distorted-wave approximation

The 1(1)S yields 2(3)P electron-impact-excitation cross section for Li II is calculated in the distorted-wave approximation. Two forms of the distorted-wave method are examined; in the first form both the initial and final wave functions are distorted, while in the second form only the initial wave function is distorted. In both forms a partial-wave expansion of the scattered amplitude is made, and exchange is incorporated in a consistent manner. The effects of including more than one configuration in the target-state wave function are also examined. For incident energies greater than 90 eV, distorted-wave calculations agree moderately well with recent experimental and theoretical results.

Pindzola, M. S.↗
NASA NTRS1989

A numerically exact full wave packet approach to molecule-surface scattering

A numerically exact spectral method for solving the time-dependent Schroedinger equation in spherical coordinates is described. The angular dependence of the wave function is represented on a two-dimensional grid of evenly spaced points. The fast Fourier transform algorithm is used to transform between the angle space representation of the wave function and its conjugate representation in momentum space. The time propagation of the wave function is evaluated using an expansion of the time evolution operator as a series of Chebyshev polynomials. Calculations performed for a model system representing H2 scattering from a rectangular corrugated surface yield transition probabilities that are in excellent agreement with those obtained using the close-coupling wave packet (CCWP) method. However, the new method is found to require substantially more computation time than the CCWP method because of the large number of grid points needed to represent the angular dependence of the wave function and the variation in the number of terms required in the Chebyshev representation of the time evolution operator.

Mowrey, R. C.↗
NASA NTRS1992

Resolution properties of the Fourier method for discontinuous waves

In this paper we discuss the wave-resolution properties of the Fourier approximations of a wave function with discontinuities. It is well known that a minimum of two points per wave is needed to resolve a periodic wave function using Fourier expansions. For Chebyshev approximations of a wave function, a minimum of pi points per wave is needed. Here we obtain an estimate for the minimum number of points per wave to resolve a discontinuous wave based on its Fourier coefficients. In our recent work on overcoming the Gibbs phenomenon, we have shown that the Fourier coefficients of a discontinuous function contain enough information to reconstruct with exponential accuracy the coefficient of a rapidly converging Gegenbauer expansion. We therefore study the resolution properties of a Gegenbauer expansion where both the number of terms and the order increase.

Gottlieb, David↗
NASA NTRS1993

Quantum wormholes and harmonic oscillators

The quantum state of a wormhole can be represented by a path integral over all asymptotically Euclidean four-geometries and all matter fields which have prescribed values, the arguments of the wave function, on a three-surface which divides the space time manifold into two disconnected parts. Minisuperspace models which consist of a homogeneous massless scalar field coupled to a Friedmann-Robertson-Walker space time are considered. Once the path integral over the lapse function is performed, the requirement that the space time be asymptotically Euclidean can be accomplished by fixing the asymptotic gravitational momentum in the remaining path integral. It is argued that there does not exist any wave function which corresponds to asymptotic field configurations such that the effective gravitational constant is negative in the asymptotic region. Then, the wormhole wave functions can be written as linear combinations of harmonic oscillator wave functions.

Garay, Luis J.↗
DOE OSTI2025

Control-Affine Schrödinger Bridge and Generalized Bohm Potential

From a stochastic control perspective, the Schrödinger bridge is a density-valued continuous curve parameterized by time that connects a given pair of initial and terminal probability densities via minimum effort controlled Brownian motion. The control-affine Schrödinger bridge extends this idea to a generic control-affine Itô diffusion, possibly with an additive state cost. Here, in this letter, we recast the necessary conditions of optimality for the control-affine Schrödinger bridge problem as a two point boundary value problem for a quantum mechanical Schrödinger PDE with complex potential. This complex-valued potential is a generalization of the real-valued Bohm potential in quantum mechanics. Our derived potential is akin to the optical potential in nuclear physics where the real part of the potential encodes elastic scattering (transmission of wave function), and the imaginary part encodes inelastic scattering (absorption of wave function). The key takeaway is that the process noise that drives the evolution of probability densities induces an absorbing medium in the evolution of wave function. These results make new connections between control theory and non-equilibrium statistical mechanics through the lens of quantum mechanics.

Markov processes↗
NASA NTRS1972

On optimizing the treatment of exchange perturbations.

Most theories of exchange perturbations would give the exact energy and wave function if carried out to an infinite order. However, the different methods give different values for the second-order energy, and different values for E(1), the expectation value of the Hamiltonian corresponding to the zeroth- plus first-order wave function. In the presented paper, it is shown that the zeroth- plus first-order wave function obtained by optimizing the basic equation which is used in most exchange perturbation treatments is the exact wave function for the perturbation system and E(1) is the exact energy.

Hirschfelder, J. O.↗
DOE OSTI2024

Quasimolecular 𝐽 tet = 3/2 Moments in the Cluster Mott Insulator GaTa 4 ⁢Se 8

Quasimolecular orbitals in cluster Mott insulators provide a route to tailor exchange interactions, which may yield novel quantum phases of matter. Here, we demonstrate the cluster Mott character of the lacunar spinel GaTa 4 Se 8 using resonant inelastic x-ray scattering (RIXS) at the Ta L 3 edge. Electrons are fully delocalized over Ta 4 tetrahedra, forming quasimolecular J tet = 3/2 moments. The modulation of the RIXS intensity as function of the transferred momentum q allows us to determine the cluster wave function, which depends on competing intracluster hopping terms that mix states with different character. This mixed wave function is decisive for the macroscopic properties since it affects intercluster hopping and exchange interactions and furthermore renormalizes the effective spin-orbit coupling constant. The versatile wave function, tunable via intracluster hopping, opens a new perspective on the large family of lacunar spinels and cluster Mott insulators in general.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Five-point functions and the permutation group 𝑆 5

Five-point functions and five-body wave functions play an important role in many areas of nuclear and particle physics, e.g., in 2 →3 scattering processes, in the five-gluon vertex, or in the study of pentaquarks. In this work we consider the permutation group 𝑆 5 to facilitate the description of such objects. We work out the multiplets transforming under irreducible representations of 𝑆 5 and provide compact formulas allowing one to cast the permutations of an object 𝑓 12345 into combinations with definite permutation symmetry. We also give the explicit expressions for the irreducible multiplet products. We consider several practical applications as examples: We arrange the four-momenta and Lorentz invariants of a five-point function into the multiplet structure, we work out the color tensors of the five-gluon vertex in the multiplet notation, and we discuss applications for five-body wave functions like those of pentaquarks.

Bethe-Salpeter equation↗
NASA NTRS2009

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 low 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 wave 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, Anand K.↗