Search NASA⌕ Search

SEARCH · Search NASA

Results for “Electronic 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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bi-Kappa Proton Mirror and Cyclotron Instabilities in the Solar Wind

Abstract The charged particles in the solar wind are often observed to possess a nonthermal tail in the velocity distribution function, a feature that can be fitted with the Kappa model. The anisotropic, or bi-Kappa, model of protons, electrons, and other charged particles is thus adopted in the literature for interpreting the data as well as in the context of the analysis of wave–particle interactions. The present paper develops an approximate but efficient theory of the mirror and cyclotron instabilities excited by the bi-Kappa protons in the solar wind. A velocity moment-based quasi-linear theory of these instabilities is also formulated in order to investigate the saturation behavior. Applications of the formalism are made for instabilities close to the marginally unstable state, which is typical of the solar wind near 1 au.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

AMPS data management requirements study

A data simulation is presented for instruments and associated control and display functions required to perform controlled active experiments of the atmosphere. A comprehensive user's guide is given for the data requirements and software developed for the following experiments: (1) electromagnetic wave transmission; (2) passive observation of ambient plasmas; (3) ionospheric measurements with a subsatellite; (4) electron accelerator beam measurements; and (5) measurement of acoustic gravity waves in the sodium layer using lasers. A complete description of each experiment is given.

Source record↗
NASA NTRS1976

Electromagnetic instabilities driven by unequal proton beams in the solar wind

The paper sets forth a numerical investigation of the linear dispersion relation for typical solar wind conditions at 1 AU during those times (high-speed streams) when a secondary beam of protons drifting relative to the main proton component is present. Three beam-driven instabilities were found to occur as the beam drift velocity approaches the Alfven speed: (1) a pure, field-aligned magnetosonic wave that is most important at relatively high beta and/or high beam drift speeds; (2) an oblique magnetosonic wave having highest growth rates 15-30 deg from the magnetic field; and (3) an oblique Alfven wave having maximum growth rates at increasing angle to the magnetic field. The linear growth rates for the field-aligned magnetosonic and the Alfven oblique modes are investigated as a function of relative beam density, varying anisotropic pitch angle distributions for the various components, electron temperature, and electron heat flux.

Montgomery, M. D.↗
NASA NTRS1978

Electron impact excitation of highly charged sodium-like ions

Optical transition probabilities and electron collision strengths for Ca X, Fe XVI, Zn XX, Kr XXVI and Mo XXXII are calculated for transitions between n equal to 3 and n equal to 4 levels. The calculations neglect relativistic effects on the radial functions. A semi-empirical approach provides wave functions of the excited states; a distorted wave function without exchange is employed to obtain the excitation cross sections. The density dependence of the relative intensities of certain emission lines in the sodium isoelectronic sequence is also discussed.

Blaha, M.↗
NASA NTRS1985

Simulation study of Type 2 counterstreaming electrons along auroral field lines

The production of counterstreaming electrons associated with parallel fields along auroral field lines is examined through the use of computer simulation. A 2 1/2-dimensional (two spatial and three velocity dimensions) electrostatic particle algorithm and auroral boundary conditions are used to set up a self-consistent V potential structure. The simulation produces signatures of counterstreaming electrons resembling those observed by the Dynamics Explorer 1 satellite. The main signatures are as follows: (1) the phase space contours of the electron distribution function are elongated along the V-parallel axis, and (2) the energy of electrons streaming in the upward direction is comparable to the energy of the accelerated electron beam. The simulation indicates that a portion of the accelerated electron beam is trapped by large amplitude electrostatic waves produced through the two-stream instability. Strong wave-particle interactions then thermalize the trapped electrons to produce suprathermal electrons streaming in the direction opposite to that of the accelerated electron beam. These results suggest a possible mechanism of producing counterstreaming electron fluxes through nonlinear processes of the two-stream instability.

Wagner, J. S.↗
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 OSTI2018

Mn- and N- doped carbon as promising catalysts for oxygen reduction reaction: Theoretical prediction and experimental validation

Development of platinum group metal (PGM)-free as well as iron-free electrocatalysts is imperative to achieve low-cost and long-term durability of polymer electrolyte membrane fuel cells. Here in this paper, we combined computational and experimental studies to investigate the mechanism, activity, and durability of Mn and N co-doped carbon (denoted as Mn-N-C) as promising catalysts for oxygen reduction reaction (ORR) in challenging acid medium. The first-principles density functional theory calculations predict that it is favorable for O 2 to be reduced into H 2 O via four-electron pathway on MnN 4 sites embedded in carbon layer. Using the reaction energies calculated from DFT, microkinetic analysis predicts that the MnN 4 sites could catalyze ORR with a half-wave potential only 60 mV lower than that of Pt (111) and 80 mV lower than that of the FeN 4 sites embedded in carbon layer, assuming the same density of active sites in the catalysts. Motivated by the computational prediction, we synthesized a Mn-N-C catalyst using a polymer (i.e., polyaniline-PANI) hydrogel precursors via a high temperature approach. Structural characterization indicates that atomically dispersed Mn sites coordinated with N are very likely formed in the catalyst. Electrochemical measurements show that the synthesized Mn-N-C catalyst can promote four-electron ORR with a catalytic activity in acids comparable to that of the Fe-N-C catalyst prepared using the same procedure. More importantly, the Mn-N-C catalyst exhibits superior potential cyclic stability, only losing 20 mV after 10000 cycles (0.6 to 1.0 V in O 2 saturated electrolyte). In comparison, the Fe-N-C catalyst would loss 80 mV after only 5000 cycles under the same testing conditions. Our computational and experimental results strongly suggest that the Mn and N co-doped carbon could be promising high-performance catalysts for ORR in acidic medium.

25 ENERGY STORAGE↗
DOE OSTI2023

Understanding the Uncertainty in the Technical Performance Level Assessment for Wave Energy

In recent years, the design and development of wave energy converters (WECs) has been explored with intense interest, with highly varying design concepts emerging globally across both research enterprises and industry. The design space for WECs is vast - many concepts ranging in functionality, control systems, power development systems, materials, and scale have been ideated and prototyped, but WEC technology has yet to converge. One critical element of the technology trajectory that governs the speed of adoption is the performance of a WEC concept. In analogous but more-established industries (such as aerospace, and environmentally sustainable electronics design), performance assessment is a quantitative method, based on historical data, that is used as an iterative tool to improve the design of these systems early on in the design process. Though more nascent than these approaches, in wave energy R&D, WEC performance has been assessed using the Technology Performance Level (TPL) assessment, which provides designers with a quantitative score, situating a grid-scale WEC concept on a scale from 1-9 (1 being the lowest performance, and 9 being the highest, trending with the oft-used Technology Readiness Level, or TRL). The TPL assessment is designed to be used during design iteration, when a WEC concept is fully ideated, to enable designers to consider potential means of improving the downstream performance of the concept. One concern that may be slowing the adoption of TPL among WEC developers is the inherent uncertainty in the assessment, and how uncertainty in the individual questions asked as part of the assessment may contribute to perceived inaccuracies in the final score. In this work, we explore the uncertainty present in the assessment and quantify this uncertainty using both traditional mathematical operations and a Monte Carlo simulation. Results imply areas of improvement of the TPL assessment, where reducing uncertainty will be most helpful to end users, enabling both TPL practitioners and users to understand with more accuracy those design elements that can be improved to impact device performance most substantively.

techno-economic analysis↗
DOE OSTI2021

Progress towards understanding ultranonlocality through the wave-vector and frequency dependence of approximate exchange-correlation kernels

In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel f xc (n, q, ω) determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear density response of any many-electron system. The recently developed MCP07 xc kernel f xc (n, q, ω) of A. Ruzsinszky et al. [Phys. Rev. B 101, 245135 (2020)] yields excellent uniform electron gas (UEG) ground-state energies and plausible plasmon lifetimes. As MCP07 is constructed to describe f xc of the UEG, it cannot capture optical properties of real materials. To verify this claim, we follow Nazarov et al. [Phys. Rev. Lett. 102, 113001 (2009)] to construct the long-range, dynamic xc kernel, lim q→0 f xc (n, q, ω) = -α(ω)e 2 /q 2 , of a weakly inhomogeneous electron gas, using MCP07 and other common xc kernels. The strong wavevector and frequency dependence of the “ultranonlocality” coefficient α(ω) is demonstrated for a variety of simple metals and semiconductors. We examine how imposing exact constraints on an approximate kernel shapes α(ω). Comparisons to kernels derived from correlated-wavefunction calculations are drawn.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory

Efficient and accurate computation of molecular Auger electron spectra for larger systems is limited by the rapid increase in the number of doubly ionized final states as the system size grows. Here, in this work, we benchmark the application of multiconfiguration pair-density functional theory with a restricted active space (RAS) reference wave function for computing the carbon K-edge decay spectra of 20 organic molecules. Decay rates are computed within the one-center approximation. We evaluate the performance of different basis sets and on-top functionals and find that multiconfiguration pair-density functional theory achieves accuracy comparable to RAS followed by second-order perturbation theory, but at significantly lower computational cost.

Fouda, Adam E. A. [Argonne National Laboratory (AN↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure and lattice dynamics of 1⁢𝑇−VSe 2 : Origin of the three-dimensional charge density wave

To characterize in detail the charge density wave (CDW) transition of 1⁢𝑇−VSe 2 , its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and inelastic x-ray scattering, and state-of-the-art first-principles density functional theory calculations. Resonant elastic x-ray scattering does not show any resonant enhancement at either V or Se, indicating that the CDW peak at the 𝐾 edges describes a purely structural modulation of the electronic ordering. ARPES experiments identify (i) a pseudogap at 𝑇 > 𝑇⁢ CDW , which leads to a depletion of the density of states in the ML-M'L' plane at 𝑇 < 𝑇⁢ CDW , and (ii) anomalies in the electronic dispersion reflecting a sizable impact of phonons on it. A diffuse scattering precursor, characteristic of soft phonons, is observed at room temperature (RT) and leads to the full collapse of the low-energy phonon (𝜔 1 ) with propagation vector (0.25 0 −0.3) r.l.u. Here, we show that the frequency and linewidth of this mode are anisotropic in momentum space, reflecting the momentum dependence of the electron-phonon interaction (EPI), hence demonstrating that the origin of the CDW is, to a much larger extent, due to the momentum dependent EPI with a small contribution from nesting. The pressure dependence of the 𝜔 1 soft mode remains nearly constant up to 13 GPa at RT, with only a modest softening before the transition to the high-pressure monoclinic C2/m phase. The wide set of experimental data is well captured by our state-of-the art first-principles anharmonic calculations with the inclusion of van der Waals corrections in the exchange-correlation functional. The comprehensive description of the electronic and dynamical properties of VSe 2 reported here adds important pieces of information to the understanding of the electronic modulations in the family of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Measurement of macroscopic plasma parameters with a radio experiment: Interpretation of the quasi-thermal noise spectrum observed in the solar wind

The ISEE-3 SBH radio receiver has provided the first systematic observations of the quasi-thermal (plasma waves) noise in the solar wind plasma. The theoretical interpretation of that noise involves the particle distribution function so that electric noise measurements with long antennas provide a fast and independent method of measuring plasma parameters: densities and temperatures of a two component (core and halo) electron distribution function have been obtained in that way. The polarization of that noise is frequency dependent and sensitive to the drift velocity of the electron population. Below the plasma frequency, there is evidence of a weak noise spectrum with spectral index -1 which is not yet accounted for by the theory. The theoretical treatment of the noise associated with the low energy (thermal) proton population shows that the moving electrical antenna radiates in the surrounding plasma by Carenkov emission which becomes predominant at the low frequencies, below about 0.1 F sub P.

Couturier, P.↗
DOE OSTI2024

Structural and optical characterization of dilute Bi-doped GaN nanostructures grown by molecular beam epitaxy

We have carried out detailed studies on the epitaxy and characterization of dilute Bi-doped GaN nanostructures. A comprehensive investigation of Bi-doped GaN nanowires and quasi-film epitaxial growth conditions has been performed. Scanning electron microscopy studies show that lowering the GaBiN growth temperature causes gradual changes in top c-plane nanowire morphology due to the incremental incorporation of foreign Bi atoms. This trend is further substantiated by the secondary ion mass spectroscopy analysis of a multi-layer Bi-doped GaN quasi-film. However, it is also found that the amount of Bi incorporation into the GaN lattice is relatively independent of the N2 flow rate variation under the growth conditions investigated. Furthermore, room-temperature micro-Raman spectra show that there are additional peaks near 530, 650, and 729 cm−1 wave numbers in the Bi-doped GaN samples, which can primarily be attributed to Bi local vibrational modes, indicative of a small amount of Bi incorporation in the GaN lattice. Moreover, phonon calculations with density functional theory indicate that Bi replacing the N sites is the likely origin of the experimentally measured Raman modes. X-ray photoelectron spectroscopy measurements have also been obtained to deduce the electronic interaction between the Bi dopant atom and the GaN nanostructure. Such one-dimensional nanowires permit the synthesis of dislocation-free highly mismatched alloys due to strain relaxation, allowing efficient light absorption and charge carrier extraction that is relevant for solar energy harvesting and artificial photosynthesis.

Materials Science↗
DOE OSTI2026

Effects of a magnetic field on hot electron generation from laser-plasma instabilities

We performed two-dimensional simulations of turbulent laser-plasma instabilities in the presence and absence of external magnetic fields using the Laser Plasma Simulation Environment (LPSE) code. The results demonstrate that, in the presence of a magnetic field, the transition from ballistic to gyrating electron motion enhances the energy transfer from electron plasma waves to the electron population. Although stronger magnetic fields produce a larger population of hot electrons, these electrons tend to remain confined near the quarter-critical density, where the instabilities also localize, thereby reducing the potential for hot electron transport deeper into the target. Additionally, we present a scaling analysis that quantifies hot electron generation as a function of plasma electron temperature, density scale length, and applied magnetic field strength. These findings may have important applications for controlling hot electron flux and mitigating preheat in inertial confinement fusion targets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Planar laser-induced fluorescence system for spatiotemporal ion velocity distribution function measurements

In this work, we present a planar laser-induced fluorescence (PLIF) system for measuring two-dimensional (2D), spatiotemporally resolved ion velocity distribution functions (IVDFs). A continuous-wave tunable diode laser produces a laser sheet that irradiates the plasma, and the resulting fluorescence is captured by an intensified CCD (ICCD) camera. Fluorescence images recorded at varying laser wavelengths are converted into 2D IVDFs using the Doppler shift principle. The developed diagnostic is implemented in an electron beam generated E × B plasma with a bulk plasma density of $\sim\!\!{10^{10}}{\text{c}}{{\text{m}}^{ - 3}}$ . The developed diagnostic is validated against a conventional single-point LIF method using photomultiplier tube-based detection, while significantly reducing the total measurement time by the number of spatial positions measured. The time-resolving capability of this diagnostic is tested by oscillating the plasma between two nominal operating modes with different density profiles and triggering the ICCD camera by the externally driven plasma oscillation. The measured 2D IVDF maps reveal several signatures of ion dynamics in this plasma source, including radially outflowing ions across the electric field and anomalous ion heating at the periphery, consistent with recent kinetic simulations and theoretical studies. A possible correlation between these ion kinetic features and rotating spoke structures is discussed.

E×B plasma↗
DOE OSTI2018

Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

The electronic spectrum of thiophenol was simulated by a normal-mode sampling approach combined with TDDFT in the Tamm–Dancoff approximation (TDA). The vertical excitation energies were compared with electronic structure calculations by completely renormalized equation-of-motion coupled cluster theory with single and double excitations and noniterative inclusion of connected triples (CR-EOM-CCSD(T)) and by multi-reference perturbation theory. The spectrum was computed both with and without solvation effects, and these spectra are compared to each other and to experiment. Using multireference-perturbation-theory adiabatic wave functions and model-space diabatization by the fourfold way, diabatic potential energy surfaces of the lowest three singlet states ( 1 ππ, 1 ππ * , and 1 n π σ * ) were constructed along the S–H stretching coordinate, the C–C–S–H torsion coordinate, and the v 16a and v 16b normal coordinates. The first two of these two are primary coordinates for the photodissociation, and the diabatic crossing seams of the three states were calculated and plotted as functions of the two coordinates. The other two coordinates are out-of-plane ring distortion modes studied to assess the extent of their role in coupling the states near the first conical intersection, and the v 16a mode was shown to be an important coupling mode there. The current study is the first step toward a detailed mechanistic analysis of the photoinduced S–H fission process of thiophenol, a test system to understand 1 n π σ * -mediated reactions, at the same time already providing a better understanding of the thiophenol electronic excitations by clarifying the assignment of the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Exclusive meson photo- and electro-production, a window on the structure of hadronic matter

At high energy, exclusive meson photo- and electro-production give access to the structure of hadronic matter. At low momentum transfers, the exchange of a few Regge trajectories leads to a comprehensive account of the cross-sections. Among these trajectories, which are related to the mass spectrum of families of mesons, the Pomeron plays an interesting role as it is related to glue-ball excitations. At high momentum transfers, the exchange of these collective excitations is expected to reduce to the exchange of their simplest (quark or gluon) components. However, contributions from unitarity rescattering cuts are relevant even at high energies. In the JLab energy range, the asymptotic regime, where the players in the game are current quarks and massless gluons has not been reached yet. One has to rely on more effective degrees of freedom adapted to the scale of the probe. A consistent picture, the Partonic Non-Perturbative Regime, is emerging. The properties of its various components (dressed propagators, effective coupling constants, quark wave functions, shape of the Regge trajectories, etc) provide us with various links to hadron properties. I will review the status of the field, will put in perspective the current achievements at JLab, SLAC and Hermes, and will assess future developments that are made possible by continuous electron beams at higher energies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗