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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Approximation solution of Schrodinger equation for Q-deformed Rosen-Morse using supersymmetry quantum mechanics (SUSY QM)

The approximate analytical solution of Schrodinger equation for Q-Deformed Rosen-Morse potential was investigated using Supersymmetry Quantum Mechanics (SUSY QM) method. The approximate bound state energy is given in the closed form and the corresponding approximate wave function for arbitrary l-state given for ground state wave function. The first excited state obtained using upper operator and ground state wave function. The special case is given for the ground state in various number of q. The existence of Rosen-Morse potential reduce energy spectra of system. The larger value of q, the smaller energy spectra of system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Covariant Spectator Theory of np scattering: Isoscalar interaction currents

Using the Covariant Spectator Theory (CST), one boson exchange (OBE) models have been found that give precision fits to low energy $np$ scattering and the deuteron binding energy. The boson-nucleon vertices used in these models contain a momentum dependence that requires a new class of interaction currents for use with electromagnetic interactions. Current conservation requires that these new interaction currents satisfy a two-body Ward-Takahashi (WT), and using principals of {\it simplicity\/} and {\it picture independence\/}, these currents can be uniquely determined. The results lead to general formulae for a two-body current that can be expressed in terms of relativistic $np$ wave functions, ${\it \Psi}$, and two convenient truncated wave functions, ${\it \Psi}^{(2)}$ and $\widehat {\it \Psi}$, which contain all of the information needed for the explicit evaluation of the contributions from the interaction current. These three wave functions can be calculated from the CST bound or scattering state equations (and their off-shell extrapolations). A companion paper uses this formalism to evaluate the deuteron magnetic moment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Inelastic p{sup 9}Be scattering and halo structure of the J{sup π} = 1/2{sup +} excited state of the {sup 9}Be nucleus

Differential cross sections for inelastic p{sup 9}Be scattering (to the J{sup α} = 1/2{sup +} level) were calculated on the basis of Glauber’s diffraction theory. The wave function for the {sup 9}Be nucleus in the three-particle 2αn model was used in this calculation. An expansion of this wave function in a series in Gaussian functions and the representation of the Glauber operator Ω in the form conjugate to the three-particle wave function make it possible to calculate analytically inelastic-scattering matrix elements. The differential cross section calculated by using the 2αn wave functions agrees well with available experimental data at E = 180 MeV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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.↗
DOE OSTI2015

Functional differentiability in time-dependent quantum mechanics

In this work, we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave functions, Fréchet differentiability is proven. From this follows an estimate for the difference of two solutions to the time-dependent Schrödinger equation that evolve under the influence of different potentials. Such results can be applied directly to the one-particle density and to bounded operators, and present a rigorous formulation of non-equilibrium linear-response theory where the usual Lehmann representation of the linear-response kernel is not valid. Further, the Fréchet differentiability of the wave function provides a new route towards proving basic properties of time-dependent density-functional theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Integrabilty of the BFKL dynamics and Pomeron trajectories in a thermostat

We consider scattering amplitudes in QCD at high energies √s and fixed momentum transfers q=√(−t) with a non-zero temperature T in the t-channel. In the s-channel the temperature leads to a compactification of the impact parameter plane. We find that the thermal BFKL Hamiltonian in the leading logarithmic approximation proceeds to have the property of the holomorphic separability. Moreover, there exists an integral of motion allowing one to construct the Pomeron wave function for arbitrary T in the coordinate and momentum representations. The holomorphic Hamiltonian for n-reggeized gluons at T ≠ 0 in the multicolour limit N {sub c }→ ∞ turns out to be equal to the local Hamiltonian for an integrable Heisenberg spin model. Further, the two-gluon Baxter function coincides with the corresponding wave function in the momentum representation. We calculate the spectrum of the Pomeron Regge trajectories at a finite temperature with taking into account the QCD running coupling. The important effect of the t-channel temperature is the appearence of a confining potential between gluons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Determination of many-electron basis functions for a quantum Hall ground state using Schur polynomials

A method for determining the ground state of a planar interacting many-electron system in a magnetic field perpendicular to the plane is described. The ground state wave-function is expressed as a linear combination of a set of basis functions. Given only the flux and the number of electrons describing an incompressible state, we use the combinatorics of partitioning the flux among the electrons to derive the basis wave-functions as linear combinations of Schur polynomials. The procedure ensures that the basis wave-functions form representations of the angular momentum algebra. We exemplify the method by deriving the basis functions for the (5/2) quantum Hall state with a few particles. We find that one of the basis functions is precisely the Moore–Read Pfaffian wave function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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.↗
DOE OSTI2020

Annihilation-to-nothing: a quantum gravitational boundary condition for the Schwarzschild black hole

The interior of a static Schwarzschild metric can be written in terms of two functions, similar to some models of anisotropic cosmology. With a suitable choice of canonical variables, we solve the Wheeler-DeWitt equation (WDW) inside the horizon of a Schwarzschild black hole. By imposing classicality near the horizon, and requiring boundedness of the wave function, we get a rather generic solution of the WDW equation, whose steepest-descent solution, i.e., the ridge of the wave function, coincides nicely with the classical trajectory. However, there is an ambiguity in defining the arrow of time which leads to two possible interpretations—(i) if there is only one arrow of time, one can infer that the steepest-descent of the wave function follows the classical trajectory throughout: coming from the event horizon and going all the way down to the singularity, while (ii) if there are two different arrows of time in two separate regimes, it can be inferred that the steepest-descent of the wave function comes inwards from the event horizon in one region while it moves outwards from the singularity in the other region, and there exists an annihilation process of these two parts of the wave function inside the horizon. Additionally, adopting the second interpretation could shed light on the information loss paradox: as time goes on, probabilities for histories that include black holes and singularities decay to zero and eventually only trivial geometries dominate.

79 ASTRONOMY AND ASTROPHYSICS↗
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.↗
DOE OSTI2016

Stationary bubbles and their tunneling channels toward trivial geometry

In the path integral approach, one has to sum over all histories that start from the same initial condition in order to obtain the final condition as a superposition of histories. Applying this into black hole dynamics, we consider stable and unstable stationary bubbles as a reasonable and regular initial condition. We find examples where the bubble can either form a black hole or tunnel toward a trivial geometry, i.e., with no singularity nor event horizon. We investigate the dynamics and tunneling channels of true vacuum bubbles for various tensions. In particular, in line with the idea of superposition of geometries, we build a classically stable stationary thin-shell solution in a Minkowski background where its fate is probabilistically given by non-perturbative effects. Since there exists a tunneling channel toward a trivial geometry in the entire path integral, the entire information is encoded in the wave function. This demonstrates that the unitarity is preserved and there is no loss of information when viewed from the entire wave function of the universe, whereas a semi-classical observer, who can see only a definitive geometry, would find an effective loss of information. Ultimately, this may provide a resolution to the information loss dilemma.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H + GPGG Conformers

Peptides and proteins exist not as single, lowest energy structures but as ensembles of states separated by small barriers. In order to study these species we must be able to correctly identify their gas phase conformational distributions, and ion mobility spectrometry (IMS) has arisen as an experimental method for assessing the gas phase energetics of flexible peptides. Here, we present a thorough exploration and benchmarking of the low energy conformers of the small, hairpin peptide H+ GPGG with the aid of ion mobility spectrometry against a wide swath of density functionals (35 dispersion-corrected and uncorrected functionals represented by 21 unique exchange–correlation functionals) and wave function theory methods (15 total levels of theory). The three experimentally resolved IMS peaks were found to correspond to three distinct pairs of conformers, each pair composed of species differing only by the chair or boat configuration of the proline. Two of the H+ GPGG conformer pairs possess a cis configuration about the Pro–Gly1 peptide bond while the other adopts a trans configuration. While the experimental spectrum reports a higher intensity for the cis-1 conformer than the trans conformer, 13 WFT levels of theory, including a complete basis set CCSD(T) extrapolation, obtain trans to be favored in terms of the electronic energy. This same effect is seen in 14 of the 18 dispersion-corrected density functionals studied, whereas the remaining 17 functionals show more variety. Only when Gibbs free energies are considered do the WFT methods and dispersion-corrected functionals reflect the experimental distribution. CAM-B3LYP-D3BJ emerges as the best-performing density functional, matching the experimental distribution and the CCSD(T)/CBS relative energies within 6%. Further analysis reveals the trans conformer to be favored electronically, but entropically disfavored, leading to the experimental preference of the cis-1 conformer. Furthermore, these results highlight the danger in considering only the electronic energies, which is common practice in electronic structure theory predictions of conformational energy distributions. Additionally, the effects of temperature and scaling of the frequencies used in obtaining the Gibbs free energies are explored.

Energy↗
DOE OSTI2023

Improving materials property predictions for graph neural networks with minimal feature engineering *

Graph neural networks (GNNs) have been employed in materials research to predict physical and functional properties, and have achieved superior performance in several application domains over prior machine learning approaches. Recent studies incorporate features of increasing complexity such as Gaussian radial functions, plane wave functions, and angular terms to augment the neural network models, with the expectation that these features are critical for achieving a high performance. Here, we propose a GNN that adopts edge convolution where hidden edge features evolve during training and extensive attention mechanisms, and operates on simple graphs with atoms as nodes and distances between them as edges. As a result, the same model can be used for very different tasks as no other domain-specific features are used. With a model that uses no feature engineering, we achieve performance comparable with state-of-the-art models with elaborate features for formation energy and band gap prediction with standard benchmarks; we achieve even better performance when the dataset size increases. Although some domain-specific datasets still require hand-crafted features to achieve state-of-the-art results, our selected architecture choices greatly reduce the need for elaborate feature engineering and still maintain predictive power in comparison.

42 ENGINEERING↗
DOE OSTI2017

Quarkonium as a relativistic bound state on the light front

We study charmonium and bottomonium as relativistic bound states in a light-front quantized Hamiltonian formalism. The effective Hamiltonian is based on light-front holography. We use a recently proposed longitudinal confinement to complete the soft-wall holographic potential for the heavy flavors. The spin structure is generated from the one-gluon exchange interaction with a running coupling. The adoption of asymptotic freedom improves the spectroscopy compared with previous light-front results. Within this model, we compute the mass spectroscopy, decay constants and the r.m.s. radii. We also present a detailed study of the obtained light-front wave functions and use the wave functions to compute the light-cone distributions, specifically the distribution amplitudes and parton distribution functions. Overall, our model provides a reasonable description of the heavy quarkonia.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Structure of the nucleon’s low-lying excitations

Here, a continuum approach to the three valence-quark bound-state problem in quantum field theory is used to perform a comparative study of the four lightest ( I = 1/2, J P = 1/2 ± ) baryon isospin doublets in order to elucidate their structural similarities and differences. Such analyses predict the presence of nonpointlike, electromagnetically active quark-quark (diquark) correlations within all baryons; and in these doublets, isoscalar-scalar, isovector-pseudovector, isoscalar-pseudoscalar, and vector diquarks can all play a role. In the two lightest (1/2,1/2 + ) doublets, however, scalar and pseudovector diquarks are overwhelmingly dominant. The associated rest-frame wave functions are largely S-wave in nature; and the first excited state in this 1/2 + channel has the appearance of a radial excitation of the ground state. The two lightest (1/2,1/2 – ) doublets fit a different picture: accurate estimates of their masses are obtained by retaining only pseudovector diquarks; in their rest frames, the amplitudes describing their dressed-quark cores contain roughly equal fractions of even- and odd-parity diquarks; and the associated wave functions are predominantly P-wave in nature, but possess measurable S-wave components. Moreover, the first excited state in each negative-parity channel has little of the appearance of a radial excitation. In quantum field theory, all differences between positive- and negative-parity channels must owe to chiral symmetry breaking, which is overwhelmingly dynamical in the light-quark sector. Consequently, experiments that can validate the contrasts drawn herein between the structure of the four lightest (1/2,1/2 ± ) doublets will prove valuable in testing links between emergent mass generation and observable phenomena and, plausibly, thereby revealing dynamical features of confinement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Short-range correlation physics at low renormalization group resolution

Recent experiments have succeeded in isolating processes for which short-range correlation (SRC) physics is dominant and well accounted for by SRC phenomenology. But an alternative and compelling picture emerges from renormalization group (RG) evolution to low RG resolution. At high RG resolution, SRCs are identified as components in the nuclear wave function with relative pair momenta greater than the Fermi momentum. Scale separation results in wave-function factorization that can be exploited with phenomenologies such as the generalized contact formalism or the low-order correlation operator approximation. Evolution to lower resolution shifts SRC physics from nuclear structure to the reaction operators without changing the measured observables. We show how the features of SRC phenomenology manifested at high RG resolution are cleanly identified at low RG resolution using simple two-body operators and local-density approximations with uncorrelated wave functions, all of which can be systematically generalized. We verify that the experimental consequences to date follow directly at low resolution from well-established properties of nucleon-nucleon interactions such as the tensor force. Thus the RG reconciles the contrasting pictures of the same experiment and shows how to get correct results using wave functions without SRC components. Finally, our demonstration has implications for the analysis of knockout reactions for which SRC physics is not cleanly isolated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Chemical accuracy from quantum Monte Carlo for the benzene dimer

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Approximate singly excited states from a two-component Hartree-Fock reference

For many molecules, relaxing the spin symmetry constraint on the wave function results in the lowest energy mean-field solution. The two-component Hartree-Fock (2cHF) method relaxes all spin symmetry constraints, and the wave function is no longer an eigenfunction of the total spin, spin projection, or time-reversal symmetry operators. For ground state energies, 2cHF is a superior mean-field method for describing spin-frustrated molecules. For excited states, the utility of 2cHF is uncertain. Here, we implement the 2cHF extensions of two single-reference excited state methods, the two-component configuration interaction singles and time-dependent Hartree-Fock. We compare the results to the analogous methods based off of the unrestricted Hartree-Fock approximation, as well as the full configuration interaction for three small molecules with distinct 2cHF solutions, and discuss the nature of the 2cHF excited state solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗