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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Medium-energy electrons and heavy ions in Jupiter's magnetosphere - Effects of lower hybrid wave-particle interactions

A theory of medium-energy (about keV) electrons and heavy ions in Jupiter's magnetosphere is presented. Lower hybrid waves are generated by the combined effects of a ring instability of neutral wind pickup ions and the modified two-stream instability associated with transport of cool Iogenic plasma. The quasi-linear energy diffusion coefficient for lower hybrid wave-particle interactions is evaluated, and several solutions to the diffusion equation are given. Calculations based on measured wave properties show that the noise substantially modifies the particle distribution functions. The effects are to accelerate superthermal ions and electrons to keV energies and to thermalize the pickup ions on time scales comparable to the particle residence time. The S(2+)/S(+) ratio at medium energies is a measure of the relative contribution from Iogenic thermal plasma and neutral wind ions, and this important quantity should be determined from future measurements. The theory also predicts a preferential acceleration of heavy ions with an accleration time that scales inversely with the root of the ion mass. Electrons accelerated by the process contribute to further reionization of the neutral wind by electron impact, thus providing a possible confirmation of Alfven's critical velocity effect in the Jovian magnetosphere.

Barbosa, D. D.↗
DOE OSTI2021

Neural network representation of electronic structure from ab initio molecular dynamics

Despite their rich information content, electronic structure data amassed at high volumes in ab initio molecular dynamics simulations are generally under-utilized. Here we introduce a transferable high-fidelity neural network representation of such data in the form of tight-binding Hamiltonians for crystalline materials. This predictive representation of ab initio electronic structure, combined with machine-learning boosted molecular dynamics, enables efficient and accurate electronic evolution and sampling. When it is applied to a one-dimension charge-density wave material, carbyne, we are able to compute the spectral function and optical conductivity in the canonical ensemble. The spectral functions evaluated during soliton-antisoliton pair annihilation process reveal significant renormalization of low-energy edge modes due to retarded electron-lattice coupling beyond the Born–Oppenheimer limit. The availability of an efficient and reusable surrogate model for the electronic structure dynamical system will enable calculating many interesting physical properties, paving the way to previously inaccessible or challenging avenues in materials modeling.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Perturbative theoretical model of electronic transient circular dichroism spectroscopy of molecular aggregates

A chiral analog of transient absorption spectroscopy, transient circular dichroism (TCD) spectroscopy is an emerging time-resolved method. Both spectroscopic methods can probe the electronic transitions of a sample, and TCD is additionally sensitive to the dynamic aspects of chirality, such as those induced by molecular excitons. Here, we develop a theoretical description of TCD for electronic multi-level models in which the pump pulse is linearly polarized and probe pulse is alternately left- and right-circularly polarized. We derive effective response functions analogous to those often used to describe other four-wave mixing methods and then simulate and analyze TCD spectra for three representative multi-level electronic model systems. We elaborate on the presence and detection of the spectral signatures of electronic coherences.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Collective excitations and quantum incompressibility in electron-hole bilayers

In this study, we apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and interlayer pair correlation functions, which are available from quantum Monte Carlo calculations. The final formulas for the collective modes deduced from this approach coincide with the formulas obtained in the “quasilocalized particle approximation” by Kalman et al. [G. Kalman, V. Valtchinov, and K. I. Golden, Phys. Rev. Lett. 82 , 3124 (1999) ], and likewise the theory predicts the existence of gapped excitations in the charged channel, with the gap arising from electron-hole correlation. An immediate consequence of the gap is that the static density-density response function of the charged channel vanishes as q 2 for wave vector q → 0 , rather than linearly in q , as commonly expected. In this sense, the system is incompressible . This feature, which has no analog in the classical electron-hole plasma, is consistent with the existence of an excitonic ground state and implies the existence of a discontinuity in the chemical potential of electrons and holes when the numbers of electrons and holes are equal. It should be experimentally observable by monitoring the densities of electrons and holes in response to potentials that attempt to change these densities in opposite directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2011

Large Amplitude Whistlers in the Magnetosphere Observed with Wind-Waves

We describe the results of a statistical survey of Wind-Waves data motivated by the recent STEREO/Waves discovery of large-amplitude whistlers in the inner magnetosphere. Although Wind was primarily intended to monitor the solar wind, the spacecraft spent 47 h inside 5 R(sub E) and 431 h inside 10 R(sub E) during the 8 years (1994-2002) that it orbited the Earth. Five episodes were found when whistlers had amplitudes comparable to those of Cattell et al. (2008), i.e., electric fields of 100 m V/m or greater. The whistlers usually occurred near the plasmapause. The observations are generally consistent with the whistlers observed by STEREO. In contrast with STEREO, Wind-Waves had a search coil, so magnetic measurements are available, enabling determination of the wave vector without a model. Eleven whistler events with useable magnetic measurements were found. The wave vectors of these are distributed around the magnetic field direction with angles from 4 to 48deg. Approximations to observed electron distribution functions show a Kennel-Petschek instability which, however, does not seem to produce the observed whistlers. One Wind episode was sampled at 120,000 samples/s, and these events showed a signature that is interpreted as trapping of electrons in the electrostatic potential of an oblique whistler. Similar waveforms are found in the STEREO data. In addition to the whistler waves, large amplitude, short duration solitary waves (up to 100 mV/m), presumed to be electron holes, occur in these passes, primarily on plasma sheet field lines mapping to the auroral zone.

Kellogg, P. J.↗
DOE OSTI2025

Interplay of 𝑑- and 𝑝-states in RbTi3⁢Bi5 and CsTi3⁢Bi5 flat-band kagome metals

Shifting the Fermi level of the celebrated 𝐴⁢𝑀3⁢𝑋5 (135) compounds into proximity of flat bands strongly enhances electronic correlations and severely affects the formation of density waves and superconductivity. Our broadband infrared spectroscopy measurements of RbTi3⁢Bi5 and CsTi3⁢Bi5 combined with density-functional band-structure calculations reveal that the correlated Ti 𝑑-states are intricately coupled with the Bi 𝑝-states that form a tilted Dirac crossing. Electron-phonon coupling manifests itself in the strong damping of itinerant carriers and in the anomalous shape of the phonon line in RbTi3⁢Bi5. An anomaly in these spectral features around 150 K can be paralleled to the onset of nematicity detected by low-temperature probes. Our findings show that the materials with low band filling open unexplored directions in the physics of kagome metals and involve electronic states of different nature strongly coupled with lattice dynamics.

Wenzel, Matthew [ORNL]↗
DOE OSTI2019

Detecting coherent core-hole wave-packet dynamics in N 2 by time- and angle-resolved inner-shell photoelectron spectroscopy

Here, we introduce an imaging technique to follow core-hole wave-packet oscillations in the nitrogen molecule. In this scheme, an attosecond x-ray pulse core-ionizes the nitrogen molecule and a subsequent attosecond x-ray pulse probes the evolution of the electron dynamics. We can image the oscillation of the core-hole between the two atomic sites by measuring the angular correlation between photoelectrons. Analytical relations for the angular correlation are derived based on the plane-wave approximation for the photoelectron wave function. We confirm these results with a scattering calculation for the photoelectron wave function. The feasibility of the experimental realization of this scheme is discussed in light of current and future capabilities of x-ray free-electron lasers.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations

We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a single time step (Δt c ) is employed, we find that no published approach can accurately capture the dynamics correctly unless Δt c → 0 (which is not computationally feasible). If multiple time steps are employed, for a fixed classical time step (Δt c ), a robust scheme can be found for dynamically choosing quantum time steps (δt q1 and δt q2 ) and calculating hopping probabilities so that one can systematically reduce all errors and achieve maximally efficient accuracy; scattering calculations confirm that one can choose a fairly large classical time step. Furthermore, the robust scheme presented here uses both the “local diabatic” and adiabatic interpolation and thus borrows elements from both the Granucci/Persico and Meek/Levine algorithms. Our findings should be broadly applicable in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II: Inclusion of Exchange

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE), which can be reduced to a 2d partial differential equation (pde), was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation, which is reducible to a pair of coupled pde's. The resultant scattering amplitudes, both singlet and triplet, calculated as a function of energy are in excellent agreement with converged partial wave results.

Shertzer, Janine↗
DOE OSTI2021

Differential programming enabled functional imaging with Lorentz transmission electron microscopy

Abstract Lorentz transmission electron microscopy is an advanced characterization technique that enables the simultaneous imaging of both the microstructure and functional properties of materials. Information such as magnetization and electric potentials is carried by the phase of the electron wave, and is lost during image acquisition. Various methods have been proposed to retrieve the phase of the electron wavefunction using intensities of the acquired images, most of which work only in the small defocus limit. Imaging at strong defoci not only carries more quantitative phase information, but is essential to the study of weak magnetic and electrostatic fields at the nanoscale. In this work we develop a method based on differentiable programming to solve the inverse problem of phase retrieval. We show that our method maintains a high spatial resolution and robustness against noise even at the upper defocus limit of the microscope. More importantly, our proposed method can go beyond recovering just the phase information. We demonstrate this by retrieving the electron-optical parameters of the contrast transfer function alongside the electron exit wavefunction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Thermofield theory for finite-temperature quantum chemistry

Thermofield dynamics has proven to be a very useful theory in high-energy physics, particularly since it permits the treatment of both time- and temperature-dependence on an equal footing. We here show that it also has an excellent potential for studying thermal properties of electronic systems in physics and chemistry. We describe a general framework for constructing finite temperature correlated wave function methods typical of ground state methods. We then introduce two distinct approaches to the resulting imaginary time Schrödinger equation, which we refer to as fixed-reference and covariant methods. As an example, we derive the two corresponding versions of thermal configuration interaction theory and apply them to the Hubbard model, while comparing with exact benchmark results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Is the common definition of the Mie-Grueneisen equation of state inconsistent

Anharmonic models are used to describe the high temperatures and the electronic effects characteristic of shock wave phenomena and planetary interiors. It is found that a generalized Grueneisen function dependent on temperature and volume is necessary for the self-consistent application of the Mie-Grueneisen equation at the physical conditions encountered in shock wave phenomena or in the interior of planets. It is noted that at temperatures of a few thousand degrees Kelvin, by deriving the function in terms of anharmonic lattice dynamics, the difference between gamma and gamma(th) is of the same order of a magnitude as gamma. This leads to the conclusions that (1) gamma is not a function of temperature and (2) gamma?gamma(th) does not explain either the equation of state of planetary interiors or high-temperature shock wave phenomena.

Mulargia, F.↗
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.↗
NASA NTRS1985

Linear analysis of an axially grooved rectangular gyrotron for harmonic operation

In an axially grooved rectangular waveguide the linearized Vlasov equation is solved to find the perturbed distribution function resulting from the electromagnetic forces on the electrons. The resulting beam current and the propagating electromagnetic waves of the cold tube are used in the inhomogeneous Maxwell's equation to derive the general dispersion equation. This equation is then transformed into the electron beam frame and the resulting linear growth rate of amplification is calculated. By maximizing the linear growth rate, the operational parameters of the gyrotron are then optimized.

Ferendeci, A. M.↗
NASA NTRS2007

Introduction to the Contributions of A. Temkin and R. J. Drachman to Atomic Physics

Their work, as is the work of most atomic theorists, is concerned with solving the Schroedinger equation accurately for wave function in cases where there is no exact analytical solution. In particular, Temkin is associated with electron scattering from atoms and ions. When he started there already were a number of methods to study the scattering of electrons from atoms.

Bhatia, A.K.↗
DOE OSTI2023

Interplay of broken symmetry and delocalized excitations in the insulating state of 1 T –Ta⁢S 2

Coexistence of localized and extended excitations is central to the macroscopic properties of correlated materials. For 5⁢d transition-metal compounds, electron correlations alone generally do not lead to a metal-insulator (Mott) transition, with insulating behavior usually resulting from their coupling with magnetic ordering and/or structural distortions. 1⁢T–Ta⁢S 2 is a prototypical example of such correlated insulating behavior, with a high-symmetry metallic phase transforming into a distorted, charge-density wave (CDW) insulating state at low temperatures. The nature of the insulating phase as well as the existence and relevance of the localized electron physics remains debated. We resolve this standing controversy in 1⁢T–Ta⁢S 2 combining resonant inelastic x-ray spectroscopy and first-principles calculations. We observe five electronic excitations arising from the interband transitions of the Ta 5d orbitals and the S 3⁢p ligand state, with none of the excitations on the order of the Mott gap. These excitations cannot be explained within the framework of standard multiplet calculations that assume a localized wave function, but instead, are captured by a band-theory framework accounting for the low symmetry of the crystal field in the CDW state. Our findings suggest that the electronic properties of 1T–Ta⁢S 2 are dominated in the visible by both plasmonic quasiparticles and interband transitions, with no resonance associated with a putative Mott transition observed in the 0–3 eV energy range. Finally, our discovery provides insights into the electron localization and the Mott vs band-insulator debate in 1T–Ta⁢S 2 and other transition-metal materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electron Transport by a Transverse Acoustoelectric Stoneley Wave

The effect of acoustoelectric charge transport is associated with the possibility of amplifying acoustoelectric waves using an external electric field and has been studied in detail for body and surface waves. Electron transport by a transverse acoustoelectric wave (e.g., a Stoneley wave propagating along the heterojunction of two piezoelectric semiconductor layers) is considered in this work for the first time. Analytical expressions for the acoustic conductivity tensor components are derived that depend on the wave phase velocity and electron drift velocity in an external electric field. It is shown that the alternating acoustoelectric current is a sum of two surface currents: the drift current, which depends linearly on the external electric field, and the current that depends nonlinearly on this field. An expression for the acoustoelectric electron mobility is derived. It is found that the acoustoelectric current induced by an electron density wave grows infinitely when the electron drift velocity becomes equal to the wave phase velocity. The analytical expressions obtained for the mobility and current density can be used in calculating current–voltage characteristics of Stoneley wave acoustoelectric field-effect transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗