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Results for “Electron localization 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.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

The poleward edge of the mid-latitude trough - Its formation, orientation and dynamics

Data from the Advanced Ionospheric Sounder (AIS) deployed at Halley, Antarctica (76-deg S, 27-deg W; L = 4.2) and the Dynamics Explorer-2 spacecraft (DE-2) are used to investigate several aspects of the formation processes and dynamics of the poleward edge of the midlatitude electron density trough. These include a study of the flux and energy of charged particles precipitating into the F-region as a function of Magnetic Local Time. It is found that local energetic electron precipitation is a major source of ionization of the poleward edge in the evening sector, but only after magnetic midnight transport processes become more important. Occasionally a significant increase in the flux of conjugate photoelectrons is colocated with the poleward edge of the trough in the morning sector. The combination of AIS and DE-2 data has allowed identification of significant longitudinal structure on the poleward edge of the trough that may be the result of substorm activity. It is found that the orientation of the poleward edge of the trough and the locus of the plasmapause predicted from the 'tear-drop' model vary in rather a similar manner with local time, though no close physical link between the two features is inferred from this coincidence.

Rodger, A. S.↗
NASA NTRS1984

Covalent bonding effect on the mean excitation energy of H2 with the local plasma model

Chemical bonding is taken into account explicitly in the determination of the mean excitation energy (I) for stopping power of H2 with the local plasma approximation by employing molecular electronic wave functions for H2 for the first time. This procedure leads to a new value for IH2 that is higher than all accepted experimental and theoretical values.

Kamaratos, E.↗
NASA NTRS1992

A comparison of two plasma models

The time dependent behavior of a plasma which surrounds a highly biased conducting sphere is considered. This plasma is treated as either a cold two component fluid or as a warm plasma whose time development can be found by solving the Vlasov equation. Both models demonstrate oscillatory behavior, but the electric fields predicted by the models are quantitatively quite different in regions close to the surface of the sphere and very similar otherwise. A broadening of the electron distribution function with time is observed indicating local heating of the plasma near the surface of the sphere.

Cottam, Russell↗
NASA NTRS1996

Formation of the Electric Double Layer and its Effects on Moving Bodies in a Space Plasma Environment

In this paper we solve the self-consistent Vlasov and Poisson equations by a numerical method to determine the local distribution function of the ion and the electron, within a thin layer near the moving body, respectively. Using these ion and electron distributions, the number density for the ions and electrons are determined, such that, the electric potential is obtained within this thin layer (i.e., measured by Debye length). Numerical results are presented for temporal evolution of the electron and ion density and its corresponding electric potential within the layer which shows the formation of electric double layer and its structures. From these numerical results, we are able to determine the maximum conditions of the electric potential, it may create satellite anomaly.

Yang, Qianli↗
NASA NTRS1999

Charge and Spin Dynamics of the Hubbard Chains

We calculate the local correlation functions of charge and spin for the one-chain and two-chain Hubbard model using density matrix renormalization group method and the recursion technique. Keeping only finite number of states we get good accuracy for the low energy excitations. We study the charge and spin gaps, bandwidths and weights of the spectra for various values of the on-site Coulomb interaction U and the electron filling. In the low energy part, the local correlation functions are different for the charge and spin. The bandwidths are proportional to t for the charge and J for the spin respectively.

Park, Youngho↗
DOE OSTI2025

SchrödingerNet: A Universal Neural Network Solver for the Schrödinger Equation

Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wave function ansatzes with variational Monte Carlo methods. Nevertheless, such NN-based methods are all based on the Born–Oppenheimer approximation (BOA) and require computationally expensive training for each nuclear configuration. In this work, we propose a novel NN architecture, SchrödingerNet, to solve the full electronic-nuclear SE by defining a loss function designed to equalize local energies across the system. This approach is based on a translationally, rotationally and permutationally symmetry-adapted total wave function ansatz that includes both nuclear and electronic coordinates. Furthermore, this strategy not only allows for an efficient and accurate generation of a continuous potential energy surface at any geometry within the well-sampled nuclear configuration space, but also incorporates non-BOA corrections, through a single training process. Comparison with benchmarks of atomic and small molecular systems demonstrates its accuracy and efficiency.

Chemical calculations↗
DOE OSTI2024

Investigation of the cesium activation of Ga⁢N photocathodes by low-energy electron microscopy

Low-energy electron microscopy (LEEM) was performed on p-Ga⁢N samples during in situ cesium deposition. LEEM images of electron reflectivity recorded as a function of the incident electron energy at different Cs coverages allowed to spatially resolve the evolution of the local work function (WF) during the activation process. While the average WF drops by more than 3 eV, the local WF remains quite uniform across the surface throughout the activation process. Maximum fluctuations of less than 0.2 eV were observed in the WF maps for Cs coverage of a fraction of a monolayer. These fluctuations are mainly related to the surface topography, in particular, to the atomic steps’ structure, which replicates the substrate miscut. Apart from these weak spatial fluctuations, no Cs clusters that would induce strong local WF contrast were observed at the scale of the 20-nm resolution of the measurements. These observations agree with the simple model of semiconductor activation to negative electron affinity that describes the formation of a dipole layer as responsible for the lowering of the WF. Additionally, at complete Cs coverage, the WF becomes fully homogeneous over the surface, smoothing out features originating from defects and topography.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Relativistic electron fluxes in May 1992 and their effect on the middle atmosphere

Enhancements in the fluxes of relativistic electrons trapped within the Earth's magnetosphere have been measured by the high-energy particle spectrometer, part of the particle environment monitor on the upper atmosphere research satellite (UARS). The largest increase in the electron fluxes with energies greater than 1 MeV observed on UARS from October 1991 through July 1994 was in early May 1992. The fluxes of trapped electrons in the drift loss cone and locally precipitating electrons showed differing buildup and decay rates as a function of invariant latitude. Increases of more than 2 orders of magnitude were observed in drift loss cone fluxes at magnetic latitudes of 40 deg-66 deg and in precipitating fluxes from 48 deg to 66 deg. The energy flux contained in the most intense local precipitation observed was approximately 0.1 erg/sq cm/s, entering the atmosphere and creating up to 1000 ion pairs/cu cm/s at 55-km altitude. The daily averaged energy flux from directly precipitating electrons with energies greater than 1 MeV deposited greater than 10(exp 20) erg/d worldwide into the atmosphere for the period May 12-21, 1992, producing greater than 10(exp 31) odd nitrogen molecules below 60-km altitude.

Gaines, E. E.↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Calculated nighttime eastward plasma drift velocities at low latitudes and their solar cycle dependence

After calculating ambient electron densities as a function of altitude, latitude and local time, a simplified expression is used to calculate F-region eastward plasma drifts given a zonal neutral wind model. The derived eastward plasma drift on a magnetic flux tube is examined as a function of the flux tube apex height. If the neutral wind is assumed to be independent of latitude the plasma drift maximizes along the flux tube which intercepts the F-region peak concentration at the Appleton anomaly. Above this altitude the velocity decreases to reflect a decrease in the flux tube integrated F-region Pedersen conductivity. For a latitude dependent wind the plasma drift tends to maximize along the flux tube which intercepts the F-peak at the dip equator. Above this altitude the drift decreases to reflect the latitude distribution of the wind.

Anderson, D. N.↗
NASA NTRS2021

Generation of High-frequency Whistler Waves in the Earth's Quasi-Perpendicular Bow Shock

We use observations from the Magnetospheric Multiscale spacecraft to identify a free energy source for high-frequency whistler waves in the Earth's quasi-perpendicular bow shock. In the considered measurements, whistlers propagate both parallel and antiparallel to the background magnetic field B0 with frequencies around 100 Hz (0.15 fce, where fce is the electron cyclotron frequency) and amplitudes between 0.1 and 1 nT. Their growth can be attributed to localized pitch angle anisotropy in the electron velocity distribution function that cannot be precisely described by macroscopic parameters like heat flux or temperature anisotropy. However, the presence of heat flux along −B0 does create preferential conditions for the high-frequency whistler waves that propagate in this direction. These waves are directed partially toward the shock, meaning they can scatter electrons that are streaming from the shock. This prolongs the time the electrons spend in the shock transition region and thereby promotes electron energization.

Brent Page↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2025

Outer Radiation Belt Dynamics During the October 2012 Storm Revisited: Rapid Inward Radial Transport From a Dynamic Outer Boundary

Earth's outer radiation belt electron flux is highly variable and can be enhanced by over an order of magnitude over timescales less than one day, as observed during the October 2012 storm. Previous studies of this storm (e.g., Reeves et al., 2013, https://doi.org/10.1126/science.1237743) have invoked local acceleration to explain this. However, here, we argue that the observations can instead be explained by fast inward radial transport. One method often invoked to distinguish between these two acceleration processes is the existence of local peaks in electron phase space density (PSD) as a function of L* at fixed first, M, and second, K, adiabatic invariants. However, this method relies on the assumption that the evolution of the PSD as a function of L* occurs over timescales slower than the satellite orbital period. Here, high spatiotemporal resolution data from the Global Positioning System (GPS) spacecraft constellation is used to show that enhancements in the PSD occur during the October 2012 storm over short timescales not resolvable by the Van Allen Probes. In addition, Geostationary Operational Environmental Satellite spacecraft data also indicate that these enhancements are consistent with relativistic electron injections. A radial diffusion model is shown to reproduce the PSD dynamics observed by the Van Allen Probes, once rapid variations at the simulation outer boundary are included, consistent with GPS data. This verifies that apparently “locally growing” peaks in PSD along high apogee satellite orbits can be produced by fast inward radial transport without requiring the action of any local acceleration processes.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional

Halide double perovskites are a chemically diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density functional theory (DFT) and ab initio many-body perturbation theory has been a significant challenge. Recently, a nonempirical Wannier-localized optimally tuned screened range-separated hybrid (WOT-SRSH) functional has been shown to accurately produce the fundamental band gaps of a wide set of semiconductors and insulators, including lead halide perovskites. Here, in this study, we apply the WOT-SRSH functional to five halide double perovskites and compare the results with those obtained from other known functionals and previous GW calculations. We also use the approach as a starting point for GW calculations and we compute the band structures and optical absorption spectrum for Cs 2 AgBiBr 6 , using both time-dependent DFT and the GW-Bethe-Salpeter equation approach. We show that the WOT-SRSH functional leads to accurate fundamental and optical band gaps, as well as optical absorption spectra, consistent with spectroscopic measurements, thereby establishing WOT-SRSH as a viable method for the accurate prediction of optoelectronic properties of halide double perovskites.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The whistler heat flux instability: Threshold conditions in the solar wind

Solar wind electrons are observed often to consist of two components: a core and a halo. The anisotropics and relative average speeds of these components correspond to a heat flux that has the potential to excite several different electromagetic instabilities; wave-particle scattering by the resulting enhanced fluctuations can limit this heat flux. This manuscript describes theoretical studies using the linear Vlasco dispersion equation for drifting bi-Maxwellian component distributions in a homogeneous plasma to examine the threshold of the whistler heat flux instability. Expressions for this threshold are obtained from two different parametric baselines: a local model that yields scalings as functions of local dimensionless plasma paramaters, and a global model based on average electron properties observed during the in-eliptic phase of the Ulysses mission. The latter model yields an expression for the heat flux at threshold of the whistler instability as a function of helisopheric radius that scales in the same way as the average heat flux observed form Ulysses and that provides an approximate upper bound for that same quantity. This theoretical scaling is combined with the observational results to yield a semi-empirical closure relation for the average electron heat flux in the solar wind between 1 and 5 AU.

Gary, S. Peter↗
NASA NTRS1989

Semiclassical approach to atomic and molecular interactions

A general approach, combining quantum and classical mechanics, is used to determine the electron position and velocity distributions in atoms and atomic ions (positive and negative). The Hartree-Fock electronic wave functions and the classical central field approximation are used for evaluation of the dynamic properties of the localized electrons. The distributions, which are of fundamental importance in applications of the binary encounter approximation to description of atomic and ionic collissions, are obtained in the form of simple analytical expressions. The quantum-classical distributions of this work are compared with several other distributions in Ne, Ar, and Al atoms in the ground state.

Kunc, Joseph A.↗
NASA NTRS1993

Electron generation of electrostatic waves in the plasma sheet boundary layer

Broadband electrostatic noise (BEN) has been shown to occur in conjunction with ion beams; extensive investigations of possible ion beam-related instabilities that could generate the observed wave spectra have been conducted. It has also been demonstrated that unstable electron distribution functions are sometimes measured in the plasma sheet boundary layer. We present simultaneous observations of ion and electron distribution functions and electric field wave spectra measured by ISEE 1 and ISEE 2 in the Earth's magnetotail. As the spacecraft moved from the tail lobe toward the plasma sheet, the fast indication of boundary layer plasma was seen in the electron distributions, followed some minutes later by the detection of boundary layer ions. The onset of large-amplitude electrostatic waves at frequencies up to the electron plasma frequency was coincident with the onset of the boundary layer electrons, suggesting that broadband electrostatic waves may often be generated by unstable electron distributions in the plasma sheet boundary layer, particularly the higher frequency portion of the wave spectrum. The observed changes in the electron distribution functions indicate that the plasma was not heated locally by the waves.

Onsager, T. G.↗
NASA NTRS2002

Preliminary Design and Evaluation of Portable Electronic Flight Progress Strips

There has been growing interest in using electronic alternatives to the paper Flight Progress Strip (FPS) for air traffic control. However, most research has been centered on radar-based control environments, and has not considered the unique operational needs of the airport air traffic control tower. Based on an analysis of the human factors issues for control tower Decision Support Tool (DST) interfaces, a requirement has been identified for an interaction mechanism which replicates the advantages of the paper FPS (e.g., head-up operation, portability) but also enables input and output with DSTs. An approach has been developed which uses a Portable Electronic FPS that has attributes of both a paper strip and an electronic strip. The prototype flight strip system uses Personal Digital Assistants (PDAs) to replace individual paper strips in addition to a central management interface which is displayed on a desktop computer. Each PDA is connected to the management interface via a wireless local area network. The Portable Electronic FPSs replicate the core functionality of paper flight strips and have additional features which provide a heads-up interface to a DST. A departure DST is used as a motivating example. The central management interface is used for aircraft scheduling and sequencing and provides an overview of airport departure operations. This paper will present the design of the Portable Electronic FPS system as well as preliminary evaluation results.

Doble, Nathan A.↗