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Sample records for accurate electron density

  1. Surface electron density models for accurate ab initio molecular dynamics with electronic friction

    NASA Astrophysics Data System (ADS)

    Novko, D.; Blanco-Rey, M.; Alducin, M.; Juaristi, J. I.

    2016-06-01

    Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to study the interaction of atomic particles with metal surfaces. This method, in which the effect of low-energy electron-hole (e-h) pair excitations is treated within the local density friction approximation (LDFA) [Juaristi et al., Phys. Rev. Lett. 100, 116102 (2008), 10.1103/PhysRevLett.100.116102], can provide an accurate description of both e-h pair and phonon excitations. In practice, its applicability becomes a complicated task in those situations of substantial surface atoms displacements because the LDFA requires the knowledge at each integration step of the bare surface electron density. In this work, we propose three different methods of calculating on-the-fly the electron density of the distorted surface and we discuss their suitability under typical surface distortions. The investigated methods are used in AIMDEF simulations for three illustrative adsorption cases, namely, dissociated H2 on Pd(100), N on Ag(111), and N2 on Fe(110). Our AIMDEF calculations performed with the three approaches highlight the importance of going beyond the frozen surface density to accurately describe the energy released into e-h pair excitations in case of large surface atom displacements.

  2. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  3. Accurate ab Initio Spin Densities

    PubMed Central

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921

  4. Accurate density functional thermochemistry for larger molecules.

    SciTech Connect

    Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A.; Lucent Tech.

    1997-06-20

    Density functional methods are combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. Seven different density functionals are assessed for the evaluation of heats of formation, Delta H 0 (298 K), for a test set of 40 molecules composed of H, C, O and N. The use of bond separation energies results in a dramatic improvement in the accuracy of all the density functionals. The B3-LYP functional has the smallest mean absolute deviation from experiment (1.5 kcal mol/f).

  5. Get accurate LNG densities with COSTALD

    SciTech Connect

    Hankinson, R.W.; Coker, T.A.; Thomson, G.H.

    1982-04-01

    A fine-tuned version of the COSTALD correlation predicts the densities for 40 LNG-type mixtures at an average absolute error of 0.078%. When tested against 285 points of low-temperature data collected by the US National Bureau of Standards, the average error was 0.199%, compared with a 0.227% error obtained with the NBS's McCarty-Klosek-McKinley technique. The COSTALD correlation relates the saturated molar volume of a liquid to a characteristic volume, the reduced temperature, and, a modified acentric factor for each stream component. The fine-tuning involved adding several interaction parameters dervied from binary density data.

  6. Precise and Accurate Density Determination of Explosives Using Hydrostatic Weighing

    SciTech Connect

    B. Olinger

    2005-07-01

    Precise and accurate density determination requires weight measurements in air and water using sufficiently precise analytical balances, knowledge of the densities of air and water, knowledge of thermal expansions, availability of a density standard, and a method to estimate the time to achieve thermal equilibrium with water. Density distributions in pressed explosives are inferred from the densities of elements from a central slice.

  7. Visualization of electronic density

    DOE PAGESBeta

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan

    2015-04-22

    An atom’s volume depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent numerical algorithms and packages to calculate it for other materials. 3D visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. We explore several approaches to 3D charge density visualization, including the extension of an anaglyphic stereo visualization application based on the AViz package to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting questions about nanotube properties.

  8. A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules.

    PubMed

    Martínez-Araya, Jorge I

    2016-09-30

    By means of the conceptual density functional theory, the so-called dual descriptor (DD) has been adapted to be used in any closed-shell molecule that presents degeneracy in its frontier molecular orbitals. The latter is of paramount importance because a correct description of local reactivity will allow to predict the most favorable sites on a molecule to undergo nucleophilic or electrophilic attacks; on the contrary, an incomplete description of local reactivity might have serio us consequences, particularly for those experimental chemists that have the need of getting an insight about reactivity of chemical reagents before using them in synthesis to obtain a new compound. In the present work, the old approach based only on electronic densities of frontier molecular orbitals is replaced by the most accurate procedure that implies the use of total electronic densities thus keeping consistency with the essential principle of the DFT in which the electronic density is the fundamental variable and not the molecular orbitals. As a result of the present work, the DD will be able to properly describe local reactivities only in terms of total electronic densities. To test the proposed operational formula, 12 very common molecules were selected as the original definition of the DD was not able to describe their local reactivities properly. The ethylene molecule was additionally used to test the capability of the proposed operational formula to reveal a correct local reactivity even in absence of degeneracy in frontier molecular orbitals. © 2016 Wiley Periodicals, Inc. PMID:27443264

  9. Accurate Measurement of Bone Density with QCT

    NASA Technical Reports Server (NTRS)

    Cleek, Tammy M.; Beaupre, Gary S.; Matsubara, Miki; Whalen, Robert T.; Dalton, Bonnie P. (Technical Monitor)

    2002-01-01

    The objective of this study was to determine the accuracy of bone density measurement with a new OCT technology. A phantom was fabricated using two materials, a water-equivalent compound and hydroxyapatite (HA), combined in precise proportions (QRM GrnbH, Germany). The phantom was designed to have the approximate physical size and range in bone density as a human calcaneus, with regions of 0, 50, 100, 200, 400, and 800 mg/cc HA. The phantom was scanned at 80, 120 and 140 KVp with a GE CT/i HiSpeed Advantage scanner. A ring of highly attenuating material (polyvinyl chloride or teflon) was slipped over the phantom to alter the image by introducing non-axi-symmetric beam hardening. Images were corrected with a new OCT technology using an estimate of the effective X-ray beam spectrum to eliminate beam hardening artifacts. The algorithm computes the volume fraction of HA and water-equivalent matrix in each voxel. We found excellent agreement between expected and computed HA volume fractions. Results were insensitive to beam hardening ring material, HA concentration, and scan voltage settings. Data from all 3 voltages with a best fit linear regression are displays.

  10. Visualization of electronic density

    NASA Astrophysics Data System (ADS)

    Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan

    2015-10-01

    The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-dimensional visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. In this paper, we explore several approaches to this, including the extension of an anaglyphic stereo visualization application based on the AViz package for hydrogen atoms and simple molecules to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting physical questions about nanotube properties.

  11. Interstellar Electron Density Spectra

    NASA Astrophysics Data System (ADS)

    Lambert, Hendrick Clark

    This study concerns the investigation of the form of the wavenumber spectrum of the Galactic electron density fluctuations through an examination of the scattering of the radio pulses emitted by pulsars as they propagate through the diffuse ionized interstellar gas. A widely used model for the electron density spectrum is based on the simple power-law: Pne(q)∝ q-β, where β = 11/3 is usually assumed, corresponding to Kolmogorov's turbulence spectrum. The simple Kolmogorov model provides satisfactory agreement for observations along many lines of sight; however, major inconsistencies remain. The inconsistencies suggest that an increase in the ratio of the power between the high (10-8[ m]-1≤ q<=10-7[ m]-1) and low (10-13[ m]-1≤ q<=10-12[ m]-1) wavenumbers is needed. This enhancement in the ratio can in turn be achieved by either including an inner scale, corresponding to a dissipation scale for the turbulent cascade, in the Kolmogorov spectrum or by considering steeper spectra. Spectra with spectral exponents β > 4 have been in general rejected based on observations of pulsar refractive scintillations. The special case of β = 4 has been given little attention and is analyzed in detail. Physically, this 'β = 4' model corresponds to the random distribution, both in location and orientation, of discrete objects with relatively sharp boundaries across the line of sight. An outer scale is included in the model to account for the average size of such objects. We compare the predictions of the inner-scale and β = 4 models both with published observations and observations we made as part of this investigation. We conclude that the form of the wavenumber spectrum is dependent on the line of sight. We propose a composite spectrum featuring a uniform background turbulence in presence of randomly distributed discrete objects, as modeled by the β = model.

  12. AN ACCURATE FLUX DENSITY SCALE FROM 1 TO 50 GHz

    SciTech Connect

    Perley, R. A.; Butler, B. J. E-mail: BButler@nrao.edu

    2013-02-15

    We develop an absolute flux density scale for centimeter-wavelength astronomy by combining accurate flux density ratios determined by the Very Large Array between the planet Mars and a set of potential calibrators with the Rudy thermophysical emission model of Mars, adjusted to the absolute scale established by the Wilkinson Microwave Anisotropy Probe. The radio sources 3C123, 3C196, 3C286, and 3C295 are found to be varying at a level of less than {approx}5% per century at all frequencies between 1 and 50 GHz, and hence are suitable as flux density standards. We present polynomial expressions for their spectral flux densities, valid from 1 to 50 GHz, with absolute accuracy estimated at 1%-3% depending on frequency. Of the four sources, 3C286 is the most compact and has the flattest spectral index, making it the most suitable object on which to establish the spectral flux density scale. The sources 3C48, 3C138, 3C147, NGC 7027, NGC 6542, and MWC 349 show significant variability on various timescales. Polynomial coefficients for the spectral flux density are developed for 3C48, 3C138, and 3C147 for each of the 17 observation dates, spanning 1983-2012. The planets Venus, Uranus, and Neptune are included in our observations, and we derive their brightness temperatures over the same frequency range.

  13. Accurate ionization potential of semiconductors from efficient density functional calculations

    NASA Astrophysics Data System (ADS)

    Ye, Lin-Hui

    2016-07-01

    Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated G W approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the vx c has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.

  14. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    PubMed

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results. PMID:27240749

  15. An Accurate Density Functional from Exchange-Correlation Hole

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang

    The exchange-correlation hole is most fundamentally important in the development and understanding of density functional theory (DFT). However, due to the nonlocal nature of the exchange-correlation hole, development of DFT from the underlying hole presents a great challenge, and the works along this direction are limited. Here I will discuss a novel nonempirical DFT based on a semilocal hole, which is obtained from the density matrix expansion. Extensive tests on molecules and solids show that this functional can achieve remarkable accuracy for wide-ranging properties in condensed matter physics and quantum chemistry. This work was supported by NSF under Grant No. CHE-1261918.

  16. Accurate exchange-correlation energies for the warm dense electron gas

    NASA Astrophysics Data System (ADS)

    Malone, Fionn; Blunt, Nicholas; Shepherd, James; Lee, Derek; Spencer, James; Foulkes, Matthew

    The accurate treatment of matter at high temperatures and densities is of increasing importance to many fields in physics and chemistry, with applications ranging from planetary physics to inertial confinement fusion and plasmonic catalysis. Faithfully including the effects of temperature in density functional theory simulations of warm dense matter requires accurate results for the uniform electron gas (UEG) across the whole temperature-density plane. While accurate ground state quantum Monte Carlo data have existed for over 30 years, there remains significant disagreement between results obtained using different path integral Monte Carlo methods at finite temperature. To resolve this disagreement, we use the systematically improvable density matrix quantum Monte Carlo method to calculate the exchange-correlation energy of the UEG. We also demonstrate how the evaluation of free energies emerges naturally from our method.

  17. Reanalysis of relativistic electron phase space density

    NASA Astrophysics Data System (ADS)

    Shprits, Yuri; Chen, Yue; Kondrashov, Dmitri

    In this study we perform a reanalysis of the sparse relativistic electron data using a relatively simple one-dimensional radial diffusion model and a Kalman filtering approach. The results of the reanalysis clearly show pronounced peaks in the electron phase space density (PSD), which can not be explained by the variations in the outer boundary, and can only be produced by a local acceleration processes. The location of the innovation vector shows that local acceleration is most efficient at L* = 5.5. To verify that our results are not affected by the limitations of the satellite orbit and coverage, we performed an "identical twin" experiments with synthetic data specified only at the locations for which CRRES observations are available. Our results indicate that the model with data assimilation can accurately reproduce the underlying structure of the PSD even when data is sparse.

  18. Electron (charge) density studies of cellulose models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

  19. Measurement of electron density using reactance cutoff probe

    NASA Astrophysics Data System (ADS)

    You, K. H.; You, S. J.; Kim, D. W.; Na, B. K.; Seo, B. H.; Kim, J. H.; Seong, D. J.; Chang, H. Y.

    2016-05-01

    This paper proposes a new measurement method of electron density using the reactance spectrum of the plasma in the cutoff probe system instead of the transmission spectrum. The highly accurate reactance spectrum of the plasma-cutoff probe system, as expected from previous circuit simulations [Kim et al., Appl. Phys. Lett. 99, 131502 (2011)], was measured using the full two-port error correction and automatic port extension methods of the network analyzer. The electron density can be obtained from the analysis of the measured reactance spectrum, based on circuit modeling. According to the circuit simulation results, the reactance cutoff probe can measure the electron density more precisely than the previous cutoff probe at low densities or at higher pressure. The obtained results for the electron density are presented and discussed for a wide range of experimental conditions, and this method is compared with previous methods (a cutoff probe using the transmission spectrum and a single Langmuir probe).

  20. Electron density studies of methyl cellobioside

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Experimental X-ray diffraction crystallography determines the variations in electron density that result from the periodic array of atoms in a crystal. Normally, the positions and type of atom are determined from the electron density based on an approximation that the atoms are spherical. However, t...

  1. The mapping of electronic energy distributions using experimental electron density.

    PubMed

    Tsirelson, Vladimir G

    2002-08-01

    It is demonstrated that the approximate kinetic energy density calculated using the second-order gradient expansion with parameters of the multipole model fitted to experimental structure factors reproduces the main features of this quantity in a molecular or crystal position space. The use of the local virial theorem provides an appropriate derivation of approximate potential energy density and electronic energy density from the experimental (model) electron density and its derivatives. Consideration of these functions is not restricted by the critical points in the electron density and provides a comprehensive characterization of bonding in molecules and crystals. PMID:12149553

  2. An accurate dynamical electron diffraction algorithm for reflection high-energy electron diffraction

    NASA Astrophysics Data System (ADS)

    Huang, J.; Cai, C. Y.; Lv, C. L.; Zhou, G. W.; Wang, Y. G.

    2015-12-01

    The conventional multislice method (CMS) method, one of the most popular dynamical electron diffraction calculation procedures in transmission electron microscopy, was introduced to calculate reflection high-energy electron diffraction (RHEED) as it is well adapted to deal with the deviations from the periodicity in the direction parallel to the surface. However, in the present work, we show that the CMS method is no longer sufficiently accurate for simulating RHEED with the accelerating voltage 3-100 kV because of the high-energy approximation. An accurate multislice (AMS) method can be an alternative for more accurate RHEED calculations with reasonable computing time. A detailed comparison of the numerical calculation of the AMS method and the CMS method is carried out with respect to different accelerating voltages, surface structure models, Debye-Waller factors and glancing angles.

  3. Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.

    PubMed

    Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M

    2015-08-01

    Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale. PMID:26169835

  4. Electron density measurements in highly electronegative plasmas

    NASA Astrophysics Data System (ADS)

    Rafalskyi, D.; Lafleur, T.; Aanesland, A.

    2016-08-01

    In this paper we present experimental measurements of the electron density in very electronegative ‘ion–ion’ Ar–SF6 plasmas where previous investigations using Langmuir probes have observed electronegativities of up to 5000. The electron density is measured using a short matched dipole probe technique that provides a tolerance better than  ±2 · 1013 m‑3. The results demonstrate that the electron density in the low pressure plasma source (which contains a magnetic filter) can be reduced to around 2.7 · 1013 m‑3 with a corresponding plasma electronegativity of about 4000; close to that from fluid simulation predictions. The highest electronegativity, and lowest electron density, is achieved with a pure SF6 plasma, while adding only 6% SF6 to Ar allows the electronegativity to be increased from 0 to a few hundred with a corresponding decrease in the electron density by more than a thousand. The impedance probe based on a short matched dipole appears to be a practical diagnostic that can be used for independent measurements of the electron density in very electronegative plasmas, and opens up the possibility to further investigate and optimize electronegative plasma sources.

  5. Wavelet analysis of electron-density maps.

    PubMed

    Main, P; Wilson, J

    2000-05-01

    The wavelet transform is a powerful technique in signal processing and image analysis and it is shown here that wavelet analysis of low-resolution electron-density maps has the potential to increase their resolution. Like Fourier analysis, wavelet analysis expresses the image (electron density) in terms of a set of orthogonal functions. In the case of the Fourier transform, these functions are sines and cosines and each one contributes to the whole of the image. In contrast, the wavelet functions (simply called wavelets) can be quite localized and may only contribute to a small part of the image. This gives control over the amount of detail added to the map as the resolution increases. The mathematical details are outlined and an algorithm which achieves a resolution increase from 10 to 7 A using a knowledge of the wavelet-coefficient histograms, electron-density histogram and the observed structure amplitudes is described. These histograms are calculated from the electron density of known structures, but it seems likely that the histograms can be predicted, just as electron-density histograms are at high resolution. The results show that the wavelet coefficients contain the information necessary to increase the resolution of electron-density maps. PMID:10771431

  6. Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density.

    PubMed

    Nozaki, Hiroo; Fujii, Yosuke; Ichikawa, Kazuhide; Watanabe, Taku; Aihara, Yuichi; Tachibana, Akitomo

    2016-07-01

    We analyze the electronic structure of lithium ionic conductors, Li3PO4 and Li3PS4, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density. © 2016 Wiley Periodicals, Inc. PMID:27232445

  7. Accurate measurements of the collision stopping powers for 5 to 30 MeV electrons

    NASA Astrophysics Data System (ADS)

    MacPherson, Miller Shawn

    Accurate knowledge of electron stopping powers is crucial for accurate radiation dosimetry and radiation transport calculations. Current values for stopping powers are based on a theoretical model, with estimated uncertainties of 0.5-1% (1σ) for electron energies greater than 100 keV. This work presents the first measurements of electron collision stopping powers capable of testing the theoretical values within these stated uncertainties. A large NaI spectrometer was used to measure the change in electron energy when an absorbing disk of known thickness was placed in an electron beam. Monte Carlo simulations of the experiment were performed to account for the effects of surrounding materials. Energy differences between the calculated and measured spectra were used to determine corrections to the soft collision component of the theoretical stopping powers employed by the Monte Carlo simulations. Four different elemental materials were studied: Be, Al, Cu, and Ta. This provided a wide range of atomic numbers and densities over which to test the theory. In addition, stopping powers were measured for graphite (both standard and pyrolytic), A-150 tissue equivalent plastic, C-552 air equivalent plastic, and water. The incident electron energies ranged from 5 to 30 MeV. Generally, the measured stopping powers agree with the theoretical values within the experimental uncertainties, which range from 0.4% to 0.7% (1σ). Aluminum, however, exhibits a 0.7% discrepancy at higher electron energies. Furthermore, these measurements have established that the grain density stopping power is appropriate for graphite, contrary to the recommendations of ICRU Report 37. This removes a 0.2% uncertainty in air kerma calibrations, and impacts on dosimetric quantities determined via graphite calorimetry, such as ɛG for Fricke dosimetry and (W/ e)air for ion chamber measurements.

  8. Absolute Measurement of Electron Cloud Density

    SciTech Connect

    Covo, M K; Molvik, A W; Cohen, R H; Friedman, A; Seidl, P A; Logan, G; Bieniosek, F; Baca, D; Vay, J; Orlando, E; Vujic, J L

    2007-06-21

    Beam interaction with background gas and walls produces ubiquitous clouds of stray electrons that frequently limit the performance of particle accelerator and storage rings. Counterintuitively we obtained the electron cloud accumulation by measuring the expelled ions that are originated from the beam-background gas interaction, rather than by measuring electrons that reach the walls. The kinetic ion energy measured with a retarding field analyzer (RFA) maps the depressed beam space-charge potential and provides the dynamic electron cloud density. Clearing electrode current measurements give the static electron cloud background that complements and corroborates with the RFA measurements, providing an absolute measurement of electron cloud density during a 5 {micro}s duration beam pulse in a drift region of the magnetic transport section of the High-Current Experiment (HCX) at LBNL.

  9. Electron densities and the excitation of CN in molecular clouds

    NASA Technical Reports Server (NTRS)

    Black, John H.; Van Dishoeck, Ewine F.

    1991-01-01

    In molecular clouds of modest density and relatively high fractional ionization, the rotational excitation of CN is controlled by a competition among electron impact, neutral impact and the interaction with the cosmic background radiation. The degree of excitation can be measured through optical absorption lines and millimeter-wave emission lines. The available, accurate data on CN in diffuse and translucent molecular clouds are assembled and used to determine electron densities. The derived values, n(e) = roughly 0.02 - 0.5/cu cm, imply modest neutral densities, which generally agree well with determinations by other techniques. The absorption- and emission-line measurements of CN both exclude densities higher than n(H2) = roughly 10 exp 3.5/cu cm on scales varying from 0.001 to 60 arcsec in these clouds.

  10. Accurate calculation and modeling of the adiabatic connection in density functional theory

    NASA Astrophysics Data System (ADS)

    Teale, A. M.; Coriani, S.; Helgaker, T.

    2010-04-01

    Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series, the hydrogen molecule, the beryllium isoelectronic series, the neon atom, and the water molecule. The calculation of AC curves by Lieb maximization at various levels of electronic-structure theory is discussed. For each system, the AC curve is calculated using Hartree-Fock (HF) theory, second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, expanding the molecular orbitals and the effective external potential in large Gaussian basis sets. The HF AC curve includes a small correlation-energy contribution in the context of DFT, arising from orbital relaxation as the electron-electron interaction is switched on under the constraint that the wave function is always a single determinant. The MP2 and CCSD AC curves recover the bulk of the dynamical correlation energy and their shapes can be understood in terms of a simple energy model constructed from a consideration of the doubles-energy expression at different interaction strengths. Differentiation of this energy expression with respect to the interaction strength leads to a simple two-parameter doubles model (AC-D) for the AC integrand (and hence the correlation energy of DFT) as a function of the interaction strength. The structure of the triples-energy contribution is considered in a similar fashion, leading to a quadratic model for the triples correction to the AC curve (AC-T). From a consideration of the structure of a two-level configuration-interaction (CI) energy expression of the hydrogen molecule, a simple two-parameter CI model (AC-CI) is proposed to account for the effects of static correlation on the

  11. Accurate Relations Between the Neutron Current Densities and the Neutron Fluxes

    SciTech Connect

    Ronen, Yigal

    2004-02-15

    Accurate relations between neutron current densities and neutron flux are obtained using the integral transport equation. Using these relations and Fick's Law, diffusion constants can be calculated. These diffusion constants are better than those usually used for the cases in which {sigma}{sub a}/{sigma}{sub s} is not small.

  12. Multiple powder diffraction data for an accurate charge density study using synchrotron radiation x-ray

    NASA Astrophysics Data System (ADS)

    Kasai, Hidetaka; Nishibori, Eiji

    2016-04-01

    In recent years multiple synchrotron radiation (SR) powder x-ray diffraction profiles have been successfully applied to advanced structural studies such as an accurate charge density study and a structure determination from powder diffraction. The results have been presented with several examples. Abilities and future prospects have been discussed using state of the art powder diffraction data.

  13. Electron density measurement by differential interferometry

    SciTech Connect

    Ding, W. X.; Brower, D. L.; Deng, B. H.; Yates, T.

    2006-10-15

    A novel differential interferometer is being developed to measure the electron density gradient and its fluctuations. Two separate laser beams with slight spatial offset and frequency difference are coupled into a single mixer making a heterodyne measurement of the phase difference which is <1% of the total phase change experienced by each beam separately. This measure of the differential phase is made at multiple spatial points and can be inverted directly to provide the local density distribution.

  14. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals. PMID:27563956

  15. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang

    2016-08-01

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  16. Measuring ionospheric electron density using the plasma frequency probe

    SciTech Connect

    Jensen, M.D.; Baker, K.D. )

    1992-02-01

    During the past decade, the plasma frequency probe (PFP) has evolved into an accurate, proven method of measuring electron density in the ionosphere above about 90 km. The instrument uses an electrically short antenna mounted on a sounding rocket that is immersed in the plasma and notes the frequency where the antenna impedance is large and nonreactive. This frequency is closely related to the plasma frequency, which is a direct function of free electron concentration. The probe uses phase-locked loop technology to follow a changing electron density. Several sections of the plasma frequency probe circuitry are unique, especially the voltage-controlled oscillator that uses both an electronically tuned capacitor and inductor to give the wide tuning range needed for electron density measurements. The results from two recent sounding rocket flights (Thunderstorm II and CRIT II) under vastly different plasma conditions demonstrate the capabilities of the PFP and show the importance of in situ electron density measurements of understanding plasma processes. 9 refs.

  17. A Robust High Current Density Electron Gun

    NASA Astrophysics Data System (ADS)

    Mako, F.; Peter, W.; Shiloh, J.; Len, L. K.

    1996-11-01

    Proof-of-principle experiments are proposed to validate a new concept for a robust, high-current density Pierce electron gun (RPG) for use in klystrons and high brightness electron sources for accelerators. This rugged, long-life electron gun avoids the difficulties associated with plasma cathodes, thermionic emitters, and field emission cathodes. The RPG concept employs the emission of secondary electrons in a transmission mode as opposed to the conventional mode of reflection, i.e., electrons exit from the back face of a thin negative electron affinity (NEA) material, and in the same direction as the incident beam. Current amplification through one stage of a NEA material could be over 50 times. The amplification is accomplished in one or more stages consisting of one primary emitter and one or more secondary emitters. The primary emitter is a low current density robust emitter (e.g., thoriated tungsten). The secondary emitters are thin NEA electrodes which emit secondary electrons in the same direction as the incident beam. Specific application is targeted for a klystron gun to be used by SLAC with a cold cathode at 30-40 amps/cm^2 output from the secondary emission stage, a ~2 μs pulse length, and ~200 pulses/second.

  18. The exact density functional for two electrons in one dimension

    NASA Astrophysics Data System (ADS)

    Cohen, Aron; Mori-Sanchez, Paula

    The exact universal density functional F [ ρ ] is calculated for real space two-electron densities in one dimension ρ (x) with a soft-Coulomb interaction. It is calculated by the Levy constrained search F [ ρ ] =minΨ-->ρ < Ψ | \\Tcirc +\\Vcircee | Ψ > over wavefunctions of a two-dimensional Hilbert space Ψ (x1 ,x2) --> ρ (x1) and can be directly visualized. We do an approximate constrained search via density matrices and a direct approximation to natural orbitals. This allows us to make an accurate approximation to the exact functional that is calculated using a search over potentials. We investigate the exact functional and the performance of many approximations on some of the most challenging electronic structure in two-electron systems, from strongly-correlated electron transfer to the description of a localized-delocalized transition. The exact Kohn-Sham potential, vs (x) , and exact Kohn-Sham eigenvalues, ɛi, are calculated and this allows us to discuss the band-gap problem versus the perspective of the exact density functional F [ ρ ] for all numbers of electrons. We calculate the derivative discontinuity of the exact functional in an example of a Mott-Insulator, one-dimensional stretched H2.

  19. Toward the Accurate Simulation of Two-Dimensional Electronic Spectra

    NASA Astrophysics Data System (ADS)

    Giussani, Angelo; Nenov, Artur; Segarra-Martí, Javier; Jaiswal, Vishal K.; Rivalta, Ivan; Dumont, Elise; Mukamel, Shaul; Garavelli, Marco

    2015-06-01

    Two-dimensional pump-probe electronic spectroscopy is a powerful technique able to provide both high spectral and temporal resolution, allowing the analysis of ultrafast complex reactions occurring via complementary pathways by the identification of decay-specific fingerprints. [1-2] The understanding of the origin of the experimentally recorded signals in a two-dimensional electronic spectrum requires the characterization of the electronic states involved in the electronic transitions photoinduced by the pump/probe pulses in the experiment. Such a goal constitutes a considerable computational challenge, since up to 100 states need to be described, for which state-of-the-art methods as RASSCF and RASPT2 have to be wisely employed. [3] With the present contribution, the main features and potentialities of two-dimensional electronic spectroscopy are presented, together with the machinery in continuous development in our groups in order to compute two-dimensional electronic spectra. The results obtained using different level of theory and simulations are shown, bringing as examples the computed two-dimensional electronic spectra for some specific cases studied. [2-4] [1] Rivalta I, Nenov A, Cerullo G, Mukamel S, Garavelli M, Int. J. Quantum Chem., 2014, 114, 85 [2] Nenov A, Segarra-Martí J, Giussani A, Conti I, Rivalta I, Dumont E, Jaiswal V K, Altavilla S, Mukamel S, Garavelli M, Faraday Discuss. 2015, DOI: 10.1039/C4FD00175C [3] Nenov A, Giussani A, Segarra-Martí J, Jaiswal V K, Rivalta I, Cerullo G, Mukamel S, Garavelli M, J. Chem. Phys. submitted [4] Nenov A, Giussani A, Fingerhut B P, Rivalta I, Dumont E, Mukamel S, Garavelli M, Phys. Chem. Chem. Phys. Submitted [5] Krebs N, Pugliesi I, Hauer J, Riedle E, New J. Phys., 2013,15, 08501

  20. Accurate bulk density determination of irregularly shaped translucent and opaque aerogels

    NASA Astrophysics Data System (ADS)

    Petkov, M. P.; Jones, S. M.

    2016-05-01

    We present a volumetric method for accurate determination of bulk density of aerogels, calculated from extrapolated weight of the dry pure solid and volume estimates based on the Archimedes' principle of volume displacement, using packed 100 μm-sized monodispersed glass spheres as a "quasi-fluid" media. Hard particle packing theory is invoked to demonstrate the reproducibility of the apparent density of the quasi-fluid. Accuracy rivaling that of the refractive index method is demonstrated for both translucent and opaque aerogels with different absorptive properties, as well as for aerogels with regular and irregular shapes.

  1. Teaching Chemistry with Electron Density Models

    NASA Astrophysics Data System (ADS)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  2. Reconstruction of the ionospheric electron density by geostatistical inversion

    NASA Astrophysics Data System (ADS)

    Minkwitz, David; van den Boogaart, Karl Gerald; Hoque, Mainul; Gerzen, Tatjana

    2015-04-01

    The ionosphere is the upper part of the atmosphere where sufficient free electrons exist to affect the propagation of radio waves. Typically, the ionosphere extends from about 50 - 1000 km and its morphology is mainly driven by solar radiation, particle precipitation and charge exchange. Due to the strong ionospheric impact on many applications dealing with trans-ionospheric signals such as Global Navigation Satellite Systems (GNSS) positioning, navigation and remote sensing, the demand for a highly accurate reconstruction of the electron density is ever increasing. Within the Helmholtz Alliance project "Remote Sensing and Earth System Dynamics" (EDA) the utilization of the upcoming radar mission TanDEM-L and its related products are prepared. The TanDEM-L mission will operate in L-band with a wavelength of approximately 24 cm and aims at an improved understanding of environmental processes and ecosystem change, e.g. earthquakes, volcanos, glaciers, soil moisture and carbon cycle. Since its lower frequency compared to the X-band (3 cm) and C-band (5 cm) radar missions, the influence of the ionosphere will increase and might lead to a significant degradation of the radar image quality if no correction is applied. Consequently, our interest is the reconstruction of the ionospheric electron density in order to mitigate the ionospheric delay. Following the ionosphere's behaviour we establish a non-stationary and anisotropic spatial covariance model of the electron density separated into a vertical and horizontal component. In order to estimate the model's parameters we chose a maximum likelihood approach. This approach incorporates GNSS total electron content measurements, representing integral measurements of the electron density between satellite to receiver ray paths, and the NeQuick model as a non-stationary trend. Based on a multivariate normal distribution the spatial covariance model parameters are optimized and afterwards the 3D electron density can be

  3. Extreme atmospheric electron densities created by extensive air showers

    NASA Astrophysics Data System (ADS)

    Rutjes, Casper; Camporeale, Enrico; Ebert, Ute; Buitink, Stijn; Scholten, Olaf; Trinh, Gia

    2016-04-01

    A sufficient density of free electrons and strong electric fields are the basic requirements to start any electrical discharge. In the context of thunderstorm discharges it has become clear that in addition droplets and or ice particles are required to enhance the electric field to values above breakdown. In our recent study [1] we have shown that these three ingredients have to interplay to allow for lightning inception, triggered by an extensive air shower event. The extensive air showers are a very stochastic natural phenomenon, creating highly coherent bursts of extreme electron density in our atmosphere. Predicting these electron density bursts accurately one has to take the uncertainty of the input variables into account. To this end we use uncertainty quantification methods, like in [2], to post-process our detailed Monte Carlo extensive air shower simulations, done with the CORSIKA [3] software package, which provides an efficient and elegant way to determine the distribution of the atmospheric electron density enhancements. We will present the latest results. [1] Dubinova, A., Rutjes, C., Ebert, E., Buitink, S., Scholten, O., and Trinh, G. T. N. "Prediction of Lightning Inception by Large Ice Particles and Extensive Air Showers." PRL 115 015002 (2015) [2] G.J.A. Loeven, J.A.S. Witteveen, H. Bijl, Probabilistic collocation: an efficient nonintrusive approach for arbitrarily distributed parametric uncertainties, 45th AIAA Aerospace Sciences Meeting, Reno, Nevada, 2007, AIAA-2007-317 [3] Heck, Dieter, et al. CORSIKA: A Monte Carlo code to simulate extensive air showers. No. FZKA-6019. 1998.

  4. Electron Density Profiles of the Topside Ionosphere

    NASA Technical Reports Server (NTRS)

    Huang, Xue-Qin; Reinsch, Bodo W.; Bilitza, Dieter; Benson, Robert F.

    2002-01-01

    The existing uncertainties about the electron density profiles in the topside ionosphere, i.e., in the height region from h,F2 to - 2000 km, require the search for new data sources. The ISIS and Alouette topside sounder satellites from the sixties to the eighties recorded millions of ionograms but most were not analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. As of November 2001 about 350000 ionograms have been digitized from the original 7-track analog tapes. These data are available in binary and CDF format from the anonymous ftp site of the National Space Science Data Center. A search site and browse capabilities on CDAWeb assist the scientific usage of these data. All information and access links can be found at http://nssdc.gsfc.nasa.gov/space/isis/isis- status.htm1. This paper describes the ISIS data restoration effort and shows how the digital ionograms are automatically processed into electron density profiles from satellite orbit altitude (1400 km for ISIS-2) down to the F peak. Because of the large volume of data an automated processing algorithm is imperative. The TOPside Ionogram Scaler with True height algorithm TOPIST software developed for this task is successfully scaling - 70% of the ionograms. An <> is available to manually scale the more difficult ionograms. The automated processing of the digitized ISIS ionograms is now underway, producing a much-needed database of topside electron density profiles for ionospheric modeling covering more than one solar cycle.

  5. Development and application of accurate analytical models for single active electron potentials

    NASA Astrophysics Data System (ADS)

    Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

    2015-05-01

    The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

  6. Excitations and benchmark ensemble density functional theory for two electrons

    SciTech Connect

    Pribram-Jones, Aurora; Burke, Kieron; Yang, Zeng-hui; Ullrich, Carsten A.; Trail, John R.; Needs, Richard J.

    2014-05-14

    A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.

  7. Comparisons of Accurate Electronic, Transport, and Bulk Properties of XP (X = B, Al, Ga, In)

    NASA Astrophysics Data System (ADS)

    Malozovsky, Yuriy; Ejembi, John; Saliev, Azizjon; Franklin, Lashounda; Bagayoko, Diola

    We present comparisons of results from ab-initio,self-consistent local density approximation (LDA) calculations of accurate, electronic and related properties of zinc blende XP (X =B, Al, Ga, In) phosphides. We implemented the linear combination of atomic orbitals following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Consequently, our results have the full physical content of DFT and agree very well with corresponding experimental ones [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect band gap of 2.02 eV for BP, 2.56 eV for AlP, and of 2.29 eV for GaP, from Γ to X-point, are in excellent agreement with experimental values. Our calculated direct band gap of 1.43 eV, at Γ, for InP is also in an excellent agreement with experimental value. We discuss calculated electron and hole effective masses, total (DOS) and partial (pDOS) densities of states, and the bulk modulus of these phosphides. Acknowledgments: NSF and the Louisiana Board of Regents, LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, DOE - National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.

  8. FUSION++: A New Data Assimilative Model for Electron Density Forecasting

    NASA Astrophysics Data System (ADS)

    Bust, G. S.; Comberiate, J.; Paxton, L. J.; Kelly, M.; Datta-Barua, S.

    2014-12-01

    There is a continuing need within the operational space weather community, both civilian and military, for accurate, robust data assimilative specifications and forecasts of the global electron density field, as well as derived RF application product specifications and forecasts obtained from the electron density field. The spatial scales of interest range from a hundred to a few thousand kilometers horizontally (synoptic large scale structuring) and meters to kilometers (small scale structuring that cause scintillations). RF space weather applications affected by electron density variability on these scales include navigation, communication and geo-location of RF frequencies ranging from 100's of Hz to GHz. For many of these applications, the necessary forecast time periods range from nowcasts to 1-3 hours. For more "mission planning" applications, necessary forecast times can range from hours to days. In this paper we present a new ionosphere-thermosphere (IT) specification and forecast model being developed at JHU/APL based upon the well-known data assimilation algorithms Ionospheric Data Assimilation Four Dimensional (IDA4D) and Estimating Model Parameters from Ionospheric Reverse Engineering (EMPIRE). This new forecast model, "Forward Update Simple IONosphere model Plus IDA4D Plus EMPIRE (FUSION++), ingests data from observations related to electron density, winds, electric fields and neutral composition and provides improved specification and forecast of electron density. In addition, the new model provides improved specification of winds, electric fields and composition. We will present a short overview and derivation of the methodology behind FUSION++, some preliminary results using real observational sources, example derived RF application products such as HF bi-static propagation, and initial comparisons with independent data sources for validation.

  9. Momentum distribution function of the electron gas at metallic densities

    NASA Astrophysics Data System (ADS)

    Takada, Yasutami; Yasuhara, H.

    1991-10-01

    The momentum distribution function n(k) of the electron gas is calculated in the effective-potential-expansion method at metallic densities. The recently established self-consistency relation between n(k) and the correlation energy [Y. Takada and T. Kita, J. Phys. Soc. Jpn. 60, 25 (1991)] is employed to check the accuracy of our results. This check shows that the effective-potential-expansion method provides probably the exact and at least more accurate results of n(k) than all the other methods that have given n(k) thus far.

  10. Electronic structure and electron momentum density in TiSi

    NASA Astrophysics Data System (ADS)

    Ghaleb, A. M.; Mohammad, F. M.; Sahariya, Jagrati; Sharma, Mukesh; Ahuja, B. L.

    2013-03-01

    We report the electron momentum density in titanium monosilicide using 241Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  11. Correlated quantum transport of density wave electrons.

    PubMed

    Miller, J H; Wijesinghe, A I; Tang, Z; Guloy, A M

    2012-01-20

    Recently observed Aharonov-Bohm quantum interference of the period h/2e in charge density wave rings strongly suggests that correlated density wave electron transport is a cooperative quantum phenomenon. The picture discussed here posits that quantum solitons nucleate and transport current above a Coulomb blockade threshold field. We propose a field-dependent tunneling matrix element and use the Schrödinger equation, viewed as an emergent classical equation as in Feynman's treatment of Josephson tunneling, to compute the evolving macrostate amplitudes, finding excellent quantitative agreement with voltage oscillations and current-voltage characteristics in NbSe(3). A proposed phase diagram shows the conditions favoring soliton nucleation versus classical depinning. PMID:22400766

  12. Electron Density Calibration for Radiotherapy Treatment Planning

    SciTech Connect

    Herrera-Martinez, F.; Rodriguez-Villafuerte, M.; Martinez-Davalos, A.; Ruiz-Trejo, C.; Celis-Lopez, M. A.; Larraga-Gutierrez, J. M.; Garcia-Garduno, A.

    2006-09-08

    Computed tomography (CT) images are used as basic input data for most modern radiosurgery treatment planning systems (TPS). CT data not only provide anatomic information to delineate target volumes, but also allow the introduction of corrections for tissue inhomogeneities into dose calculations during the treatment planning procedure. These corrections involve the determination of a relationship between tissue electron density ({rho}e) and their corresponding Hounsfield Units (HU). In this work, an elemental analysis of different commercial tissue equivalent materials using Scanning Electron Microscopy was carried out to characterize their chemical composition. The tissue equivalent materials were chosen to ensure a large range of {rho}e to be included in the CT scanner calibration. A phantom was designed and constructed with these materials to simulate the size of a human head.

  13. Symmetry measures of the electron density.

    PubMed

    Casanova, David; Alemany, Pere; Alvarez, Santiago

    2010-10-01

    In this communication we define electronic symmetry operation and symmetry group measures, eSOM and eSGM, respectively, develop the basic algorithms to obtain them, and give some examples of the possible applications of these new computational tools. These new symmetry measures based on the electron density have been tested in an analysis of (a) the inversion symmetry for heteronuclear diatomic molecules, for the eclipsed and staggered conformations of ethane and tetrafluoroethane, and for a series of octahedral sulfur halides; (b) the reflection symmetry of three different conformers of tetrafluoroethene; and (c) the loss of C(6) symmetry along the B(2u) distortion mode of benzene and an analysis of rotational symmetry for different six-member ring heterocycles. PMID:20652983

  14. Electron Density Calibration for Radiotherapy Treatment Planning

    NASA Astrophysics Data System (ADS)

    Herrera-Martínez, F.; Rodríguez-Villafuerte, M.; Martínez-Dávalos, A.; Ruiz-Trejo, C.; Celis-López, M. A.; Lárraga-Gutiérrez, J. M.; García-Garduño, A.

    2006-09-01

    Computed tomography (CT) images are used as basic input data for most modern radiosurgery treatment planning systems (TPS). CT data not only provide anatomic information to delineate target volumes, but also allow the introduction of corrections for tissue inhomogeneities into dose calculations during the treatment planning procedure. These corrections involve the determination of a relationship between tissue electron density (ρe) and their corresponding Hounsfield Units (HU). In this work, an elemental analysis of different commercial tissue equivalent materials using Scanning Electron Microscopy was carried out to characterize their chemical composition. The tissue equivalent materials were chosen to ensure a large range of ρe to be included in the CT scanner calibration. A phantom was designed and constructed with these materials to simulate the size of a human head.

  15. Accurate measurement of the electron beam polarization in JLab Hall A using Compton polarimetry

    SciTech Connect

    S. Escoffier; P.Y. Bertin; M. Brossard; E. Burtin; C. Cavata; N. Colombel; C.W. de Jager; A. Delbart; D. Lhuillier; F. Marie; J. Mitchell; D. Neyret; T. Pussieux

    2005-05-01

    A major advance in accurate electron beam polarization measurement has been achieved at Jlab Hall A with a Compton polarimeter based on a Fabry-Perot cavity photon beam amplifier. At an electron energy of 4.6 GeV and a beam current of 40 uA, a total relative uncertainty of 1.5% is typically achieved within 40 min of data taking. Under the same conditions monitoring of the polarization is accurate at a level of 1%. These unprecedented results make Compton polarimetry an essential tool for modern parity-violation experiments, which require very accurate electron beam polarization measurements.

  16. Density-dependent electron transport and precise modeling of GaN high electron mobility transistors

    SciTech Connect

    Bajaj, Sanyam Shoron, Omor F.; Park, Pil Sung; Krishnamoorthy, Sriram; Akyol, Fatih; Hung, Ting-Hsiang; Reza, Shahed; Chumbes, Eduardo M.; Khurgin, Jacob; Rajan, Siddharth

    2015-10-12

    We report on the direct measurement of two-dimensional sheet charge density dependence of electron transport in AlGaN/GaN high electron mobility transistors (HEMTs). Pulsed IV measurements established increasing electron velocities with decreasing sheet charge densities, resulting in saturation velocity of 1.9 × 10{sup 7 }cm/s at a low sheet charge density of 7.8 × 10{sup 11 }cm{sup −2}. An optical phonon emission-based electron velocity model for GaN is also presented. It accommodates stimulated longitudinal optical (LO) phonon emission which clamps the electron velocity with strong electron-phonon interaction and long LO phonon lifetime in GaN. A comparison with the measured density-dependent saturation velocity shows that it captures the dependence rather well. Finally, the experimental result is applied in TCAD-based device simulator to predict DC and small signal characteristics of a reported GaN HEMT. Good agreement between the simulated and reported experimental results validated the measurement presented in this report and established accurate modeling of GaN HEMTs.

  17. Voronoi-cell finite difference method for accurate electronic structure calculation of polyatomic molecules on unstructured grids

    SciTech Connect

    Son, Sang-Kil

    2011-03-01

    We introduce a new numerical grid-based method on unstructured grids in the three-dimensional real-space to investigate the electronic structure of polyatomic molecules. The Voronoi-cell finite difference (VFD) method realizes a discrete Laplacian operator based on Voronoi cells and their natural neighbors, featuring high adaptivity and simplicity. To resolve multicenter Coulomb singularity in all-electron calculations of polyatomic molecules, this method utilizes highly adaptive molecular grids which consist of spherical atomic grids. It provides accurate and efficient solutions for the Schroedinger equation and the Poisson equation with the all-electron Coulomb potentials regardless of the coordinate system and the molecular symmetry. For numerical examples, we assess accuracy of the VFD method for electronic structures of one-electron polyatomic systems, and apply the method to the density-functional theory for many-electron polyatomic molecules.

  18. Electron density measurements for plasma adaptive optics

    NASA Astrophysics Data System (ADS)

    Neiswander, Brian W.

    Over the past 40 years, there has been growing interest in both laser communications and directed energy weapons that operate from moving aircraft. As a laser beam propagates from an aircraft in flight, it passes through boundary layers, turbulence, and shear layers in the near-region of the aircraft. These fluid instabilities cause strong density gradients which adversely affect the transmission of laser energy to a target. Adaptive optics provides corrective measures for this problem but current technology cannot respond quickly enough to be useful for high speed flight conditions. This research investigated the use of plasma as a medium for adaptive optics for aero-optics applications. When a laser beam passes through plasma, its phase is shifted proportionally to the electron density and gas heating within the plasma. As a result, plasma can be utilized as a dynamically controllable optical medium. Experiments were carried out using a cylindrical dielectric barrier discharge plasma chamber which generated a sub-atmospheric pressure, low-temperature plasma. An electrostatic model of this design was developed and revealed an important design constraint relating to the geometry of the chamber. Optical diagnostic techniques were used to characterize the plasma discharge. Single-wavelength interferometric experiments were performed and demonstrated up to 1.5 microns of optical path difference (OPD) in a 633 nm laser beam. Dual-wavelength interferometry was used to obtain time-resolved profiles of the plasma electron density and gas heating inside the plasma chamber. Furthermore, a new multi-wavelength infrared diagnostic technique was developed and proof-of-concept simulations were conducted to demonstrate the system's capabilities.

  19. The effects of a multidensity plasma on ultraviolet spectroscopic electron density diagnostics

    NASA Technical Reports Server (NTRS)

    Doschek, G. A.

    1984-01-01

    Spectroscopic electron density diagnostics have been developed for interpretation of UV, EUV, and X-ray emission line spectra of solar and other astrophysical plasmas, and tokamak plasmas. In principle, accurate electron densities can be determined. However, in practice, a number of difficulties arise with respect to the determination of very accurate electron densities in the 1100-3000 A region. The present study has the objective to investigate one of these difficulties, taking into account the effect on line ratios produced by a source composed of several regions of substantially different densities, all at the same temperature. The study is in particular concerned with a source in which small high density knots are embedded in low-density plasma. Attention is given to line ratios involving the O IV multiplet near 1400 A, obtained from the spectrum of a surge observed outside the solar limb.

  20. Procedure for accurate fabrication of tissue compensators with high-density material

    NASA Astrophysics Data System (ADS)

    Mejaddem, Younes; Lax, Ingmar; Adakkai K, Shamsuddin

    1997-02-01

    An accurate method for producing compensating filters using high-density material (Cerrobend) is described. The procedure consists of two cutting steps in a Styrofoam block: (i) levelling a surface of the block to a reference level; (ii) depth-modulated milling of the levelled block in accordance with pre-calculated thickness profiles of the compensator. The calculated thickness (generated by a dose planning system) can be reproduced within acceptable accuracy. The desired compensator thickness manufactured according to this procedure is reproduced to within 0.1 mm, corresponding to a 0.5% change in dose at a beam quality of 6 MV. The results of our quality control checks performed with the technique of stylus profiling measurements show an accuracy of 0.04 mm in the milling process over an arbitrary profile along the milled-out Styrofoam block.

  1. A quantum accurate waveform synthesizer as a voltage reference for an electronic primary thermometer

    NASA Astrophysics Data System (ADS)

    Pollarolo, Alessio; Benz, Samuel; Rogalla, Horst; Dresselhaus, Paul

    2014-03-01

    We are using a quantum voltage noise source (QVNS) for use as an intrinsically accurate voltage reference for a new type of electronic temperature standard. In Johnson Noise Thermometry (JNT) the noise of a resistor is used to measure temperature or Boltzmann's constant k, because the Nyquist equation =4kTR Δf shows that the power spectral density is proportional to k, temperature T, resistance R and measurement bandwidth Δf . The QVNS is a digital to analog converter used to synthesize a voltage waveform that resembles pseudo-random noise comparable in amplitude to the resistor noise. The signal generated is a frequency comb of harmonics tones that are equally spaced in frequency, all having identical amplitudes but random phases. The QVNS is an array superconducting Josephson junctions that are biased with a pulsed waveform clocked at 10 GHz. The accuracy of the voltage waveform derives from the identical voltage pulses produced by each junction that are perfectly quantized because their time-integrals are always equal to flux quantum h/2 e. The time-dependent output voltage waveform is determined by the number of pulses and their density in time. The measurement electronics exploits cross-correlation techniques to reduce the uncorrelated measurement noise so as to reveal the resistor noise, both of which are on the order of 2 nV/ √Hz. With this technique we have measured k with an uncertainty of about one part in 105, which we hope to improve by another order of magnitude with further research.

  2. Imaginary time density-density correlations for two-dimensional electron gases at high density

    SciTech Connect

    Motta, M.; Galli, D. E.; Moroni, S.; Vitali, E.

    2015-10-28

    We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

  3. Using an Educational Electronic Documentation System to Help Nursing Students Accurately Identify Nursing Diagnoses

    ERIC Educational Resources Information Center

    Pobocik, Tamara J.

    2013-01-01

    The use of technology and electronic medical records in healthcare has exponentially increased. This quantitative research project used a pretest/posttest design, and reviewed how an educational electronic documentation system helped nursing students to identify the accurate related to statement of the nursing diagnosis for the patient in the case…

  4. Accurate Quantification of High Density Lipoprotein Particle Concentration by Calibrated Ion Mobility Analysis

    PubMed Central

    Hutchins, Patrick M.; Ronsein, Graziella E.; Monette, Jeffrey S.; Pamir, Nathalie; Wimberger, Jake; He, Yi; Anantharamaiah, G.M.; Kim, Daniel Seung; Ranchalis, Jane E.; Jarvik, Gail P.; Vaisar, Tomas; Heinecke, Jay W.

    2015-01-01

    Background It is critical to develop new metrics to determine whether high density lipoprotein (HDL) is cardioprotective in humans. One promising approach is HDL particle concentration (HDL-P) – the size and concentration of HDL in plasma or serum. However, the two methods currently used to determine HDL-P yield concentrations that differ more than 5-fold. We therefore developed and validated an improved approach to quantify HDL-P, termed calibrated ion mobility analysis (calibrated IMA). Methods HDL was isolated from plasma by ultracentrifugation, introduced into the gas phase with electrospray ionization, separated by size, and quantified by particle counting. A calibration curve constructed with purified proteins was used to correct for the ionization efficiency of HDL particles. Results The concentrations of gold nanoparticles and reconstituted HDLs measured by calibrated IMA were indistinguishable from concentrations determined by orthogonal methods. In plasma of control (n=40) and cerebrovascular disease (n=40) subjects, three subspecies of HDL were reproducibility measured, with an estimated total HDL-P of 13.4±2.4 µM (mean±SD). HDL-C accounted for 48% of the variance in HDL-P. HDL-P was significantly lower in subjects with cerebrovascular disease, and this difference remained significant after adjustment for HDL cholesterol levels. Conclusions Calibrated IMA accurately and reproducibly determined the concentration of gold nanoparticles and synthetic HDL, strongly suggesting the method could accurately quantify HDL particle concentration. Importantly, the estimated stoichiometry of apoA-I determined by calibrated IMA was 3–4 per HDL particle, in excellent agreement with current structural models. Furthermore, HDL-P associated with cardiovascular disease status in a clinical population independently of HDL cholesterol. PMID:25225166

  5. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

    SciTech Connect

    Hammond, J.; Govind, N.; Kowalski, K.; Autschbach, J.; Xantheas, S.; PNNL; Univ. of Buffalo

    2009-12-07

    The static dipole polarizabilities of water clusters (2 {le} N {le} 12) are determined at the coupled-cluster level of theory (CCSD). For the dipole polarizability of the water monomer it was determined that the role of the basis set is more important than that of electron correlation and that the basis set augmentation converges with two sets of diffuse functions. The CCSD results are used to benchmark a variety of density functionals while the performance of several families of basis sets (Dunning, Pople, and Sadlej) in producing accurate values for the polarizabilities was also examined. The Sadlej family of basis sets was found to produce accurate results when compared to the ones obtained with the much larger Dunning basis sets. It was furthermore determined that the PBE0 density functional with the aug-cc-pVDZ basis set produces overall remarkably accurate polarizabilities at a moderate computational cost.

  6. Final Report for "Accurate Numerical Models of the Secondary Electron Yield from Grazing-incidence Collisions".

    SciTech Connect

    Seth A Veitzer

    2008-10-21

    Effects of stray electrons are a main factor limiting performance of many accelerators. Because heavy-ion fusion (HIF) accelerators will operate in regimes of higher current and with walls much closer to the beam than accelerators operating today, stray electrons might have a large, detrimental effect on the performance of an HIF accelerator. A primary source of stray electrons is electrons generated when halo ions strike the beam pipe walls. There is some research on these types of secondary electrons for the HIF community to draw upon, but this work is missing one crucial ingredient: the effect of grazing incidence. The overall goal of this project was to develop the numerical tools necessary to accurately model the effect of grazing incidence on the behavior of halo ions in a HIF accelerator, and further, to provide accurate models of heavy ion stopping powers with applications to ICF, WDM, and HEDP experiments.

  7. An affordable and accurate conductivity probe for density measurements in stratified flows

    NASA Astrophysics Data System (ADS)

    Carminati, Marco; Luzzatto-Fegiz, Paolo

    2015-11-01

    In stratified flow experiments, conductivity (combined with temperature) is often used to measure density. The probes typically used can provide very fine spatial scales, but can be fragile, expensive to replace, and sensitive to environmental noise. A complementary instrument, comprising a low-cost conductivity probe, would prove valuable in a wide range of applications where resolving extremely small spatial scales is not needed. We propose using micro-USB cables as the actual conductivity sensors. By removing the metallic shield from a micro-B connector, 5 gold-plated microelectrodes are exposed and available for 4-wire measurements. These have a cell constant ~550m-1, an intrinsic thermal noise of at most 30pA/Hz1/2, as well as sub-millisecond time response, making them highly suitable for many stratified flow measurements. In addition, we present the design of a custom electronic board (Arduino-based and Matlab-controlled) for simultaneous acquisition from 4 sensors, with resolution (in conductivity, and resulting density) exceeding the performance of typical existing probes. We illustrate the use of our conductivity-measuring system through stratified flow experiments, and describe plans to release simple instructions to construct our complete system for around 200.

  8. Metastable atom probe for measuring electron beam density profiles

    NASA Technical Reports Server (NTRS)

    Lockhart, J. M.; Zorn, J. C.

    1972-01-01

    Metastable atom probe was developed for measuring current density in electron beam as function of two arbitrary coordinates, with spatial resolution better than 0.5 mm. Probe shows effects of space charge, magnetic fields, and other factors which influence electron current density, but operates with such low beam densities that introduced perturbation is very small.

  9. Electron density distributions in the high-latitude magnetosphere

    NASA Technical Reports Server (NTRS)

    Persoon, Ann M.

    1988-01-01

    Electron density profiles were constructed to study the plasma density depletions in the nightside auroral zone and the density variations with increasing altitude in the polar cap, using electric field spectrum measurements from the plasma wave instrument on DE-1. Sharply defined regions of depleted plasma densities were commonly observed on nightside auroral field lines, in which electron densities were strongly depleted in relation to the adjacent plasmaspheric and polar densities, forming a low-density cavity at about 70 deg invariant latitude. A correlation was found between low auroral plasma densities, upflowing ion distributions, and an energetic precipitating electron population, indicating that electron density depletions in the nightside auroral zone are directly associated with auroral acceleration processes.

  10. Measurement of the electron density in Transient Spark discharge

    NASA Astrophysics Data System (ADS)

    Janda, Mário; Martišovitš, Viktor; Hensel, Karol; Dvonč, Lukáš; Machala, Zdenko

    2014-12-01

    This paper presents our measurements of the electron density in a streamer-to-spark transition discharge, which is named transient spark (TS), in atmospheric pressure air. Despite the dc applied voltage, TS has a pulsed character with short (˜10-100 ns) high current (>1 A) pulses, with a repetition frequency on the order of kHz. The electron density ne ˜ 1017 cm-3 at maximum is reached in TS with repetition frequencies below ˜3 kHz, using relatively low power delivered to the plasma (0.2-3 W). The temporal evolution of ne was estimated from the resistance of the plasma discharge, which was obtained by a detailed analysis of the electric circuit representing the TS and the discharge diameter measurements using a fast intensified charge-coupled device (iCCD) camera. This estimate was compared with ne calculated from the measured Stark broadening of several atomic lines: Hα, N at 746 nm, and O triplet at 777 nm. Good agreement was obtained, although the method based on the plasma resistance is sensitive to an accurate determination of the discharge diameter. We have found that this method is also limited for strongly ionized plasmas. On the other hand, a lower ne detection limit can be obtained by this method than from the Stark broadening of atomic lines.

  11. Electronic Flux Density beyond the Born-Oppenheimer Approximation.

    PubMed

    Schild, Axel; Agostini, Federica; Gross, E K U

    2016-05-19

    In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios. PMID:26878256

  12. Seismo-ionospheric coupling appearing as equatorial electron density enhancements observed via DEMETER electron density measurements

    NASA Astrophysics Data System (ADS)

    Ryu, K.; Lee, E.; Chae, J. S.; Parrot, M.; Pulinets, S.

    2014-10-01

    We report the processes and results of statistical analysis on the ionospheric electron density data measured by the Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions (DEMETER) satellite over a period of 6 years (2005-2010), in order to investigate the correlation between seismic activity and equatorial plasma density variations. To simplify the analysis, three equatorial regions with frequent earthquakes were selected and then one-dimensional time series analysis between the daily seismic activity indices and the equatorial ionization anomaly (EIA) intensity indices, which represent relative equatorial electron density increase, were performed for each region. The statistically significant values of the lagged cross-correlation function, particularly in the region with minimal effects of longitudinal asymmetry, indicate that some of the very large earthquakes with M > 5.0 in the low-latitude region can accompany observable precursory and concurrent EIA enhancements, even though the seismic activity is not the most significant driver of the equatorial ionospheric evolution. The physical mechanisms of the seismo-ionospheric coupling is consistent with our observation, and the possibility of earthquake prediction using the EIA intensity variation is discussed.

  13. Ionospheric E-region electron density and neutral atmosphere variations

    NASA Technical Reports Server (NTRS)

    Stick, T. L.

    1976-01-01

    Electron density deviations from a basic variation with the solar zenith angle were investigated. A model study was conducted in which the effects of changes in neutral and relative densities of atomic and molecular oxygen on calculated electron densities were compared with incoherent scatter measurements in the height range 100-117 km at Arecibo, Puerto Rico. The feasibility of determining tides in the neutral atmosphere from electron density profiles was studied. It was determined that variations in phase between the density and temperature variation and the comparable magnitudes of their components make it appear improbable that the useful information on tidal modes can be obtained in this way.

  14. Probing Electron Dynamics with the Laplacian of the Momentum Density

    SciTech Connect

    Sukumar, N.; MacDougall, Preston J.; Levit, M. Creon

    2012-09-24

    This chapter in the above-titled monograph presents topological analysis of the Laplacian of the electron momentum density in organic molecules. It relates topological features in this distribution to chemical and physical properties, particularly aromaticity and electron transport.

  15. Momentum-space properties from coordinate-space electron density

    SciTech Connect

    Harbola, Manoj K.; Zope, Rajendra R.; Kshirsagar, Anjali; Pathak, Rajeev K.

    2005-05-22

    Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density-functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum-space properties, starting exclusively from the coordinate-space electron density. A numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be, and Ne in their ground state and for 1s{sup 1} 2s{sup 1} singlet electronic excited state for helium by calculating the Compton profiles and the expectation values derived from given coordinate-space electron densities.

  16. Implementing an Inexpensive and Accurate Introductory Gas Density Activity with High School Students

    ERIC Educational Resources Information Center

    Cunningham, W. Patrick; Joseph, Christopher; Morey, Samantha; Santos Romo, Ana; Shope, Cullen; Strang, Jonathan; Yang, Kevin

    2015-01-01

    A simplified activity examined gas density while employing cost-efficient syringes in place of traditional glass bulbs. The exercise measured the density of methane, with very good accuracy and precision, in both first-year high school and AP chemistry settings. The participating students were tasked with finding the density of a gas. The…

  17. Ligand identification using electron-density mapcorrelations

    SciTech Connect

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn,Judith D.

    2006-12-01

    A procedure for the identification of ligands bound incrystal structuresof macromolecules is described. Two characteristics ofthe density corresponding to a ligand are used in the identificationprocedure. One is the correlation of the ligand density with each of aset of test ligands after optimization of the fit of that ligand to thedensity. The other is the correlation of a fingerprint of the densitywith the fingerprint of model density for each possible ligand. Thefingerprints consist of an ordered list of correlations of each the testligands with the density. The two characteristics are scored using aZ-score approach in which the correlations are normalized to the mean andstandard deviation of correlations found for a variety of mismatchedligand-density pairs, so that the Z scores are related to the probabilityof observing a particular value of the correlation by chance. Theprocedure was tested with a set of 200 of the most commonly found ligandsin the Protein Data Bank, collectively representing 57 percent of allligands in the Protein Data Bank. Using a combination of these twocharacteristics of ligand density, ranked lists of ligand identificationswere made for representative (F-o-F-c) exp(i phi(c)) difference densityfrom entries in the Protein Data Bank. In 48 percent of the 200 cases,the correct ligand was at the top of the ranked list of ligands. Thisapproach may be useful in identification of unknown ligands in newmacromolecular structures as well as in the identification of whichligands in a mixture have bound to a macromolecule.

  18. Fast Monte Carlo Electron-Photon Transport Method and Application in Accurate Radiotherapy

    NASA Astrophysics Data System (ADS)

    Hao, Lijuan; Sun, Guangyao; Zheng, Huaqing; Song, Jing; Chen, Zhenping; Li, Gui

    2014-06-01

    Monte Carlo (MC) method is the most accurate computational method for dose calculation, but its wide application on clinical accurate radiotherapy is hindered due to its poor speed of converging and long computation time. In the MC dose calculation research, the main task is to speed up computation while high precision is maintained. The purpose of this paper is to enhance the calculation speed of MC method for electron-photon transport with high precision and ultimately to reduce the accurate radiotherapy dose calculation time based on normal computer to the level of several hours, which meets the requirement of clinical dose verification. Based on the existing Super Monte Carlo Simulation Program (SuperMC), developed by FDS Team, a fast MC method for electron-photon coupled transport was presented with focus on two aspects: firstly, through simplifying and optimizing the physical model of the electron-photon transport, the calculation speed was increased with slightly reduction of calculation accuracy; secondly, using a variety of MC calculation acceleration methods, for example, taking use of obtained information in previous calculations to avoid repeat simulation of particles with identical history; applying proper variance reduction techniques to accelerate MC method convergence rate, etc. The fast MC method was tested by a lot of simple physical models and clinical cases included nasopharyngeal carcinoma, peripheral lung tumor, cervical carcinoma, etc. The result shows that the fast MC method for electron-photon transport was fast enough to meet the requirement of clinical accurate radiotherapy dose verification. Later, the method will be applied to the Accurate/Advanced Radiation Therapy System ARTS as a MC dose verification module.

  19. Electron correlation in solids via density embedding theory

    SciTech Connect

    Bulik, Ireneusz W.; Chen, Weibing; Scuseria, Gustavo E.

    2014-08-07

    Density matrix embedding theory [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] and density embedding theory [I. W. Bulik, G. E. Scuseria, and J. Dukelsky, Phys. Rev. B 89, 035140 (2014)] have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalism is extended to the ab initio description of infinite systems. An appropriate definition of the impurity Hamiltonian for such systems is presented and demonstrated in cases of 1, 2, and 3 dimensions, using coupled cluster theory as the impurity solver. Additionally, we discuss the challenges related to disentanglement of fragment and bath states. The current approach yields results comparable to coupled cluster calculations of infinite systems even when using a single unit cell as the fragment. The theory is formulated in the basis of Wannier functions but it does not require separate localization of unoccupied bands. The embedding scheme presented here is a promising way of employing highly accurate electronic structure methods for extended systems at a fraction of their original computational cost.

  20. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    PubMed Central

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-01-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe− using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm−1 or 153.236(34) meV. The fine structures of Fe− were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm−1 accuracy. PMID:27138292

  1. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions.

    PubMed

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-01-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe(-) using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm(-1) or 153.236(34) meV. The fine structures of Fe(-) were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm(-1) accuracy. PMID:27138292

  2. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    NASA Astrophysics Data System (ADS)

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-05-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe‑ using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm‑1 or 153.236(34) meV. The fine structures of Fe‑ were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm‑1 accuracy.

  3. Comparisons of ionospheric electron density distributions reconstructed by GPS computerized tomography, backscatter ionograms, and vertical ionograms

    NASA Astrophysics Data System (ADS)

    Zhou, Chen; Lei, Yong; Li, Bofeng; An, Jiachun; Zhu, Peng; Jiang, Chunhua; Zhao, Zhengyu; Zhang, Yuannong; Ni, Binbin; Wang, Zemin; Zhou, Xuhua

    2015-12-01

    Global Positioning System (GPS) computerized ionosphere tomography (CIT) and ionospheric sky wave ground backscatter radar are both capable of measuring the large-scale, two-dimensional (2-D) distributions of ionospheric electron density (IED). Here we report the spatial and temporal electron density results obtained by GPS CIT and backscatter ionogram (BSI) inversion for three individual experiments. Both the GPS CIT and BSI inversion techniques demonstrate the capability and the consistency of reconstructing large-scale IED distributions. To validate the results, electron density profiles obtained from GPS CIT and BSI inversion are quantitatively compared to the vertical ionosonde data, which clearly manifests that both methods output accurate information of ionopsheric electron density and thereby provide reliable approaches to ionospheric soundings. Our study can improve current understanding of the capability and insufficiency of these two methods on the large-scale IED reconstruction.

  4. Electron density depletions in the nightside auroral zone

    NASA Technical Reports Server (NTRS)

    Persoon, A. M.; Gurnett, D. A.; Peterson, W. K.; Waite, J. H., Jr.; Burch, J. L.; Green, J. L.

    1988-01-01

    Dynamics Explorer 1 measurements are used to investigate regions of low electron density in the nightside auroral zone. Sharply defined regions of low electron density are found in auroral zone crossings from the predusk hours until the early morning hours at all radial distances up to at least 4.6 earth radii. Densities in the auroral cavity are shown to fall to values below 0.3/cu cm. Within the auroral cavity, electron-density-profile variations of a factor of 2 or more on spatial scales of tens of kilometers are found, and the electron plasma frequency to electron cyclotron frequency ratios are 0.02-0.4. The results suggest associations between the density depletions in the nightside auroral zone and auroral acceleration processes.

  5. Accurate and robust methods for variable density incompressible flows with discontinuities

    SciTech Connect

    Rider, W.J.; Kothe, D.B.; Puckett, E.G.

    1996-09-01

    We are interested in the solution of incompressible flows which are characterized by large density variations, interfacial physics, arbitrary material topologies and strong vortical content. The issues present in constant density incompressible flow are exacerbated by the presence of density discontinuities. A much greater premium requirement is placed the positivity of computed quantities The mechanism of baroclinc vorticity generation exists ({gradient}p x {gradient}p) to further complicate the physics.

  6. Many-electron expansion: A density functional hierarchy for strongly correlated systems

    NASA Astrophysics Data System (ADS)

    Zhu, Tianyu; de Silva, Piotr; van Aggelen, Helen; Van Voorhis, Troy

    2016-05-01

    Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (ρi). These one-electron densities are used to construct relevant two- (ρi+ρj ), three- (ρi+ρj+ρk ), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.

  7. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

    PubMed

    Dolgounitcheva, O; Díaz-Tinoco, Manuel; Zakrzewski, V G; Richard, Ryan M; Marom, Noa; Sherrill, C David; Ortiz, J V

    2016-02-01

    Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail. PMID:26730459

  8. Electron and ion densities in interstellar clouds

    NASA Technical Reports Server (NTRS)

    Glassgold, A. E.; Langer, W. D.

    1974-01-01

    A quantitative theory of ionization in diffuse clouds is developed which includes H(+) charge exchange with O. Dissociative charge exchange of He(+) with H2 plays an important role in the densities of H(+) and He(+). The abundance of HD is also discussed.

  9. Gutzwiller density functional theory for correlated electron systems

    SciTech Connect

    Ho, K. M.; Schmalian, J.; Wang, C. Z.

    2008-02-04

    We develop a density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wave function which exactly obeys the Gutzwiller approximation for all one-particle operators. The solution of the many-electron problem is mapped onto the self-consistent solution of a set of single-particle Schroedinger equations, analogously to standard DFT-local density approximation calculations.

  10. Accurate calculation of phase shifts for electron collisions with positive ions

    NASA Astrophysics Data System (ADS)

    Gien, T. T.

    2003-06-01

    The Harris-Nesbet variational method was considered for the calculation of phase shifts of electron collisions with hydrogen-like ions (Li2+, Be3+, and B4+). Calculations were carried out for both singlet and triplet scattering. Very accurate results of phase shift of electron collisions with these ionic targets were obtained for the first time for partial waves of L up to six. The phase shifts that we obtained for low partial wave (S, P, and D) scattering were compared with those available in the literature by a few other research groups employing different numerical methods.

  11. Accurate lifetime measurements for the noble gases by the electron beam alignment technique

    NASA Astrophysics Data System (ADS)

    Gorny, M. B.; Kazantsev, S. A.; Matisov, B. G.; Polezhaevs, N. T.

    1985-03-01

    Accurate lifetime measurement for the 41 P 1, 41 D 2, 51 D 2 helium and the atomic 2 p and 3 p states of other noble gases was performed by the low energy electron beam alignment technique. An account of the influence of magnetic field on the electron path was made to obtain the real Hanle signal shape. The influence of the radiation trapping in the collision chamber was analysed with regard to the metastables diffusion. The experimental data were compared with the results of other methods of the lifetime determination.

  12. Ionospheric Electron Density during Magnetically Active Times over Istanbul

    NASA Astrophysics Data System (ADS)

    Naz Erbaş, Bute; Kaymaz, Zerefsan; Ceren Moral, Aysegul; Emine Ceren Kalafatoglu Eyiguler, R. A..

    2016-07-01

    In this study, we analyze electron density variations over Istanbul using Dynasonde observations during the magnetically active times. In order to perform statistical analyses, we first determined magnetic storms and magnetospheric substorm intervals from October 2012 to October 2015 using Kyoto's magnetic index data. Corresponding ionospheric parameters, such as critical frequency of F2 region (foF2), maximum electron density height (hmF2), total electron density (TEC) etc. were retrieved from Dynasonde data base at Istanbul Technical University's Space Weather Laboratory. To understand the behavior of electron density during the magnetically active times, we remove the background quiet time variations first and then quantify the anomalies. In this presentation, we will report results from our preliminary analyses from the selected cases corresponding to the strong magnetic storms. Initial results show lower electron densities at noon times and higher electron densities in the late afternoon toward sunset times when compared to the electron densities of magnetically quiet times. We also compare the results with IRI and TIEGCM ionospheric models in order to understand the physical and dynamical causes of these variations. During the presentation we will also discuss the role of these changes during the magnetically active times on the GPS communications through ionosphere.

  13. Sheath Effects on Electron Density Measurements in Frequency Shift Probe and their Application to Electron Temperature Measurements

    NASA Astrophysics Data System (ADS)

    Nakamura, Keiji; Zhang, Qi; Sugai, Hideo

    2009-10-01

    Technologies of plasma monitoring are important for accurate plasma control. We have developed a frequency shift probe, and the probe enables us to measure an electron density from variation of resonance frequency of the probe head similarly to the hairpin probe. A plane structure of the probe head make it possible to minimizes disturbance to the processing plasma, and the probe is applicable to a reactive polymer-deposition plasmas since the polymer has no significant effects on the resonance frequency. The electron density is usually obtained from a plasma-induced shift of the probe resonance frequency, however influences of a sheath around the probe should been considered for more precise density measurements. In this work, sheath effects on the frequency shift probe were investigated, and the frequency shift probe was applied to measure a electron temperature using the sheath effects. As the sheath thickness increased, the resonance frequency decreased, and the sheath effect is enhanced depending on probe structure. Since the sheath width is proportional to Debye length, the probe resonance frequency depends on electron density and electron temperature, suggesting that resonance frequencies obtained in two probes having different sheath dependence gives an unique solution of the density and temperature of electrons.

  14. Fast and accurate probability density estimation in large high dimensional astronomical datasets

    NASA Astrophysics Data System (ADS)

    Gupta, Pramod; Connolly, Andrew J.; Gardner, Jeffrey P.

    2015-01-01

    Astronomical surveys will generate measurements of hundreds of attributes (e.g. color, size, shape) on hundreds of millions of sources. Analyzing these large, high dimensional data sets will require efficient algorithms for data analysis. An example of this is probability density estimation that is at the heart of many classification problems such as the separation of stars and quasars based on their colors. Popular density estimation techniques use binning or kernel density estimation. Kernel density estimation has a small memory footprint but often requires large computational resources. Binning has small computational requirements but usually binning is implemented with multi-dimensional arrays which leads to memory requirements which scale exponentially with the number of dimensions. Hence both techniques do not scale well to large data sets in high dimensions. We present an alternative approach of binning implemented with hash tables (BASH tables). This approach uses the sparseness of data in the high dimensional space to ensure that the memory requirements are small. However hashing requires some extra computation so a priori it is not clear if the reduction in memory requirements will lead to increased computational requirements. Through an implementation of BASH tables in C++ we show that the additional computational requirements of hashing are negligible. Hence this approach has small memory and computational requirements. We apply our density estimation technique to photometric selection of quasars using non-parametric Bayesian classification and show that the accuracy of the classification is same as the accuracy of earlier approaches. Since the BASH table approach is one to three orders of magnitude faster than the earlier approaches it may be useful in various other applications of density estimation in astrostatistics.

  15. iTagPlot: an accurate computation and interactive drawing tool for tag density plot

    PubMed Central

    Kim, Sung-Hwan; Ezenwoye, Onyeka; Cho, Hwan-Gue; Robertson, Keith D.; Choi, Jeong-Hyeon

    2015-01-01

    Motivation: Tag density plots are very important to intuitively reveal biological phenomena from capture-based sequencing data by visualizing the normalized read depth in a region. Results: We have developed iTagPlot to compute tag density across functional features in parallel using multicores and a grid engine and to interactively explore it in a graphical user interface. It allows us to stratify features by defining groups based on biological function and measurement, summary statistics and unsupervised clustering. Availability and implementation: http://sourceforge.net/projects/itagplot/. Contact: jechoi@gru.edu and jeochoi@gmail.com Supplementary information: Supplementary data are available at Bioinformatics online. PMID:25792550

  16. Modification of ionospheric electron density by dust suspension

    NASA Astrophysics Data System (ADS)

    Srivastava, Sweta; Mishra, Rashmi; Singh Sodha, Mahendra

    2016-05-01

    On the basis of a dynamic analysis the effectiveness of dust suspension for the reduction and enhancement of electron density in the E-layer of the ionosphere has been investigated in this paper. The analysis is based on the modelling of the E-layer as the Chapman α layer (validated earlier); the electron/ion production function, arrived at by Chapman and effective electron temperature-dependent electron–ion recombination coefficients in agreement with observations have been used. The balance of the charge on the particles and the number/energy balance of the constituents have been taken into account. The following is the physics of the change in electron density in the ionosphere by the suspension of dust. First, the dust provides a source (emission) and sink (accretion) of electrons. Second, the dust emits photoelectrons with energies much higher than those of ambient electrons, which enhances the electron temperature, leading to a reduced electron–ion recombination coefficient, and thus to a higher electron density. An interplay of these processes and the natural processes of electron production/annihilation determines the electron density and temperature in the dust suspension in the ionosphere. The numerical results, corresponding to suspension of dust of silicate (high work function) and Cs coated bronze (low work function) in the E-layer at 105 \\text{km} are presented and discussed.

  17. A modified method for accurate correlation between the craze density and the optomechanical properties of fibers using pluta microscope.

    PubMed

    Sokkar, T Z N; El-Farahaty, K A; El-Bakary, M A; Omar, E Z; Hamza, A A

    2016-05-01

    A modified method was suggested to improve the performance of the Pluta microscope in its nonduplicated mode in the calculation of the areal craze density especially, for relatively low draw ratio (low areal craze density). This method decreases the error that is resulted from the similarity between the formed crazes and the dark fringes of the interference pattern. Furthermore, an accurate method to calculate the birefringence and the orientation function of the drawn fibers via nonduplicated Pluta polarizing interference microscope for high areal craze density (high draw ratio) was suggested. The advantage of the suggested method is to relate the optomechanical properties of the tested fiber with the areal craze density, for the same region of the fiber material. Microsc. Res. Tech. 79:422-430, 2016. © 2016 Wiley Periodicals, Inc. PMID:26920339

  18. Density matrix embedding theory for interacting electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Sandhoefer, Barbara; Chan, Garnet Kin-Lic

    2016-08-01

    We describe the extension of the density matrix embedding theory framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.

  19. Picosecond imaging of low-density plasmas by electron deflectometry.

    PubMed

    Centurion, M; Reckenthaeler, P; Krausz, F; Fill, E E

    2009-02-15

    We have imaged optical-field ionized plasmas with electron densities as low as 10(13) cm(-3) on a picosecond timescale using ultrashort electron pulses. Electric fields generated by the separation of charges are imprinted on a 20 keV probe electron pulse and reveal a cloud of electrons expanding away from a positively charged plasma core. Our method allows for a direct measurement of the electron energy required to escape the plasma and the total charge. Simulations reproduce the main features of the experiment and allow determination of the energy of the electrons. PMID:19373367

  20. [The reconstruction of welding arc 3D electron density distribution based on Stark broadening].

    PubMed

    Zhang, Wang; Hua, Xue-Ming; Pan, Cheng-Gang; Li, Fang; Wang, Min

    2012-10-01

    The three-dimensional electron density is very important for welding arc quality control. In the present paper, Side-on characteristic line profile was collected by a spectrometer, and the lateral experimental data were approximated by a polynomial fitting. By applying an Abel inversion technique, the authors obtained the radial intensity distribution at each wavelength and thus constructed a profile for the radial positions. The Fourier transform was used to separate the Lorentz linear from the spectrum reconstructed, thus got the accurate Stark width. And we calculated the electronic density three-dimensional distribution of the TIG welding are plasma. PMID:23285847

  1. A determination of the current density in electron beams

    NASA Technical Reports Server (NTRS)

    Beil, R. J.

    1982-01-01

    Current gathering rotating probe techniques were used to examine the envelope shape and power density profile of electron beams used in electron beam welding devices. The electron power density contours which determine the shape of the weld vapor cavity, penetration, and local heat distribution were considered. A mathematical analysis consistent with a rotating probe technique necessary to determine the current density distribution (assumed symmetrically radial) in a cross-section of the beam is provided. An explanation of the experimental technique for obtaining data, a BASIC language computer program to determine the current density from the data, and a study indicating the level of confidence to be associated with results obtained are also provided. An example of the application of the analysis to some experimental electron beam data is included.

  2. Seeking: Accurate Measurement Techniques for Deep-Bone Density and Structure

    NASA Technical Reports Server (NTRS)

    Sibonga, Jean

    2009-01-01

    We are seeking a clinically-useful technology with enough sensitivity to assess the microstructure of "spongy" bone that is found in the marrow cavities of whole bones. However, this technology must be for skeletal sites surrounded by layers of soft tissues, such as the spine and the hip. Soft tissue interferes with conventional imaging and using a more accessible area -- for example, the wrist or the ankle of limbs-- as a proxy for the less accessible skeletal regions, will not be accurate. A non-radioactive technology is strongly preferred.

  3. Electron Densities Near Io from Galileo Plasma Wave Observations

    NASA Technical Reports Server (NTRS)

    Gurnett, D. A.; Persoon, A. M.; Kurth, W. S.; Roux, A.; Bolton, S. J.

    2001-01-01

    This paper presents an overview of electron densities obtained near Io from the Galileo plasma wave instrument during the first four flybys of Io. These flybys were Io, which was a downstream wake pass that occurred on December 7, 1995; I24, which was an upstream pass that occurred on October 11, 1999; I25, which was a south polar pass that occurred on November 26, 1999; and I27, which was an upstream pass that occurred on February 22, 2000. Two methods were used to measure the electron density. The first was based on the frequency of upper hybrid resonance emissions, and the second was based on the low-frequency cutoff of electromagnetic radiation at the electron plasma frequency. For three of the flybys, Io, I25, and I27, large density enhancements were observed near the closest approach to Io. The peak electron densities ranged from 2.1 to 6.8 x 10(exp 4) per cubic centimeters. These densities are consistent with previous radio occultation measurements of Io's ionosphere. No density enhancement was observed during the I24 flyby, most likely because the spacecraft trajectory passed too far upstream to penetrate Io's ionosphere. During two of the flybys, I25 and I27, abrupt step-like changes were observed at the outer boundaries of the region of enhanced electron density. Comparisons with magnetic field models and energetic particle measurements show that the abrupt density steps occur as the spacecraft penetrated the boundary of the Io flux tube, with the region of high plasma density on the inside of the flux tube. Most likely the enhanced electron density within the Io flux tube is associated with magnetic field lines that are frozen to Io by the high conductivity of Io's atmosphere, thereby enhancing the escape of plasma along the magnetic field lines that pass through Io's ionosphere.

  4. Electron density profile description in the international reference ionosphere

    NASA Technical Reports Server (NTRS)

    Rawer, K.; Bilitza, D.

    1989-01-01

    Problems encountered during efforts to reformulate the IRI description of the electron density profile are examined. Consideration is given to Booker's (1979) proposal that the unique, analytic profile functions should cover the entire ionospheric height range. The IRI topside model is reviewed and the electron density profile of the middle and lower ionosphere are discussed. Rawer's (1983) procedure for combining the topside, middle, and lower ionospheric profiles into one analytic profile is reviewed.

  5. Electron density profile description in the international reference ionosphere

    NASA Astrophysics Data System (ADS)

    Rawer, K.; Bilitza, D.

    1989-10-01

    Problems encountered during efforts to reformulate the IRI description of the electron density profile are examined. Consideration is given to Booker's (1979) proposal that the unique, analytic profile functions should cover the entire ionospheric height range. The IRI topside model is reviewed and the electron density profile of the middle and lower ionosphere are discussed. Rawer's (1983) procedure for combining the topside, middle, and lower ionospheric profiles into one analytic profile is reviewed.

  6. Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.

    PubMed

    Calbo, Joaquín; Ortí, Enrique; Sancho-García, Juan C; Aragó, Juan

    2015-03-10

    In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (for the S12L set) have been crucial for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy. Overall, the NL van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly bonded supramolecular systems. PMID:26579747

  7. A method to measure the density of seawater accurately to the level of 10-6

    NASA Astrophysics Data System (ADS)

    Schmidt, Hannes; Wolf, Henning; Hassel, Egon

    2016-04-01

    A substitution method to measure seawater density relative to pure water density using vibrating tube densimeters was realized and validated. Standard uncertainties of 1 g m-3 at atmospheric pressure, 10 g m-3 up to 10 MPa, and 20 g m-3 to 65 MPa in the temperature range of 5 °C to 35 °C and for salt contents up to 35 g kg-1 were achieved. The realization was validated by comparison measurements with a hydrostatic weighing apparatus for atmospheric pressure. For high pressures, literature values of seawater compressibility were compared with substitution measurements of the realized apparatus.

  8. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

    NASA Astrophysics Data System (ADS)

    Balabin, Roman M.; Lomakina, Ekaterina I.

    2009-08-01

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6±0.2 kcal mol-1. In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  9. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning.

    PubMed

    Gudur, Madhu Sudhan Reddy; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-01

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm's accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10(-4)), 283 for the intensity approach (p = 2  ×  10(-6)) and 282 without density

  10. A unifying probabilistic Bayesian approach to derive electron density from MRI for radiation therapy treatment planning

    NASA Astrophysics Data System (ADS)

    Sudhan Reddy Gudur, Madhu; Hara, Wendy; Le, Quynh-Thu; Wang, Lei; Xing, Lei; Li, Ruijiang

    2014-11-01

    MRI significantly improves the accuracy and reliability of target delineation in radiation therapy for certain tumors due to its superior soft tissue contrast compared to CT. A treatment planning process with MRI as the sole imaging modality will eliminate systematic CT/MRI co-registration errors, reduce cost and radiation exposure, and simplify clinical workflow. However, MRI lacks the key electron density information necessary for accurate dose calculation and generating reference images for patient setup. The purpose of this work is to develop a unifying method to derive electron density from standard T1-weighted MRI. We propose to combine both intensity and geometry information into a unifying probabilistic Bayesian framework for electron density mapping. For each voxel, we compute two conditional probability density functions (PDFs) of electron density given its: (1) T1-weighted MRI intensity, and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of the atlas and test patient. The two conditional PDFs containing intensity and geometry information are combined into a unifying posterior PDF, whose mean value corresponds to the optimal electron density value under the mean-square error criterion. We evaluated the algorithm’s accuracy of electron density mapping and its ability to detect bone in the head for eight patients, using an additional patient as the atlas or template. Mean absolute HU error between the estimated and true CT, as well as receiver operating characteristics for bone detection (HU > 200) were calculated. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 126, compared with 139 for deformable registration (p = 2  ×  10-4), 283 for the intensity approach (p = 2  ×  10-6) and 282 without density

  11. Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

    PubMed Central

    Hattne, Johan; Echols, Nathaniel; Tran, Rosalie; Kern, Jan; Gildea, Richard J.; Brewster, Aaron S.; Alonso-Mori, Roberto; Glöckner, Carina; Hellmich, Julia; Laksmono, Hartawan; Sierra, Raymond G.; Lassalle-Kaiser, Benedikt; Lampe, Alyssa; Han, Guangye; Gul, Sheraz; DiFiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Miahnahri, Alan; White, William E.; Schafer, Donald W.; Seibert, M. Marvin; Koglin, Jason E.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Sellberg, Jonas; Latimer, Matthew J.; Glatzel, Pieter; Zwart, Petrus H.; Grosse-Kunstleve, Ralf W.; Bogan, Michael J.; Messerschmidt, Marc; Williams, Garth J.; Boutet, Sébastien; Messinger, Johannes; Zouni, Athina; Yano, Junko; Bergmann, Uwe; Yachandra, Vittal K.; Adams, Paul D.; Sauter, Nicholas K.

    2014-01-01

    X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and free from radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract statistically significant high-resolution signals from fewer diffraction measurements. PMID:24633409

  12. An accurate Rb density measurement method for a plasma wakefield accelerator experiment using a novel Rb reservoir

    NASA Astrophysics Data System (ADS)

    Öz, E.; Batsch, F.; Muggli, P.

    2016-09-01

    A method to accurately measure the density of Rb vapor is described. We plan on using this method for the Advanced Wakefield (AWAKE) (Assmann et al., 2014 [1]) project at CERN , which will be the world's first proton driven plasma wakefield experiment. The method is similar to the hook (Marlow, 1967 [2]) method and has been described in great detail in the work by Hill et al. (1986) [3]. In this method a cosine fit is applied to the interferogram to obtain a relative accuracy on the order of 1% for the vapor density-length product. A single-mode, fiber-based, Mach-Zenhder interferometer will be built and used near the ends of the 10 meter-long AWAKE plasma source to be able to make accurate relative density measurement between these two locations. This can then be used to infer the vapor density gradient along the AWAKE plasma source and also change it to the value desired for the plasma wakefield experiment. Here we describe the plan in detail and show preliminary results obtained using a prototype 8 cm long novel Rb vapor cell.

  13. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  14. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

    DOE PAGESBeta

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-08-28

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We alsomore » show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.« less

  15. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

    PubMed Central

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-01-01

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations. PMID:26315767

  16. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

    NASA Astrophysics Data System (ADS)

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-08-01

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  17. Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

    SciTech Connect

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-08-28

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  18. Accurate Electronic, Transport, and Bulk Properties of Wurtzite Beryllium Oxide (BeO)

    NASA Astrophysics Data System (ADS)

    Bamba, Cheick Oumar; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

    We present ab-initio, self-consistent density functional theory (DFT) description of electronic, transport, and bulk properties of wurtzite Beryllium oxide (w-BeO). We used a local density approximation potential (LDA) and the linear combination of atomic orbitals (LCOA) formalism. Our implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), ensures the full, physical content of our local density approximation (LDA) calculations - as per the derivation of DFT [AIP Advances, 4, 127104 (2014) We report the band gap, density of states, partial density of state, effective masses, and the bulk modulus. Our calculated band gap of 10.29 eV, using an experimental, room temperature lattice constant of 2.6979 A at room temperature is in agreement with the experimental value of 10.6 eV. Acknowledgments:This work was funded in part the US National Science Foundation [NSF, Award Nos. EPS-1003897, NSF (2010-2015)-RII-SUBR, and HRD-1002541], the US Department of Energy, National Nuclear Security Administration (NNSA, Award No. DE-NA0002630), LaSPACE, and LONI-SUBR.

  19. Accurate hydrogen bond energies within the density functional tight binding method.

    PubMed

    Domínguez, A; Niehaus, T A; Frauenheim, T

    2015-04-01

    The density-functional-based tight-binding (DFTB) approach has been recently extended by incorporating one-center exchange-like terms in the expansion of the multicenter integrals. This goes beyond the Mulliken approximation and leads to a scheme which treats in a self-consistent way the fluctuations of the whole dual density matrix and not only its diagonal elements (Mulliken charges). To date, only the performance of this new formalism to reproduce excited-state properties has been assessed (Domínguez et al. J. Chem. Theory Comput., 2013, 9, 4901-4914). Here we study the effect of our corrections on the computation of hydrogen bond energies for water clusters and water-containing systems. The limitations of traditional DFTB to reproduce hydrogen bonds has been acknowledged often. We compare our results for a set of 22 small water clusters and water-containing systems as well as for five water hexadecamers to those obtained with the DFTB3 method. Additionally, we combine our extension with a third-order energy expansion in the charge fluctuations. Our results show that the new formalisms significantly improve upon original DFTB. PMID:25763597

  20. Evidence of Electron Density Enhancements at Enceladus' Apoapsis

    NASA Astrophysics Data System (ADS)

    Persoon, A. M.; Gurnett, D. A.; Kurth, W. S.; Hospodarsky, G. B.; Groene, J. B.

    2015-12-01

    Enceladus' plumes are the dominant source of plasma in Saturn's magnetosphere. Icy particles and water vapor are vented into the inner magnetosphere through fissures in Enceladus' southern polar region. These fissures are subjected to tidal stresses that vary as Enceladus moves in a slightly eccentric orbit around Saturn. Plume activity is greatest when tidal stress is minimal. This occurs when Enceladus is farthest away from Saturn in its orbit (the Enceladus apoapsis). This study will show temporal variations in the electron density distribution that correlate with the position of Enceladus in its orbit around Saturn, with strong density enhancements in the vicinity of Enceladus when the moon is near apoapsis. Equatorial electron density measurements derived from the upper hybrid resonance frequency from the Cassini Radio and Plasma Wave Science (RPWS) experiment are used to illustrate these electron density enhancements.

  1. Tomography of the ionospheric electron density with geostatistical inversion

    NASA Astrophysics Data System (ADS)

    Minkwitz, D.; van den Boogaart, K. G.; Gerzen, T.; Hoque, M.

    2015-08-01

    In relation to satellite applications like global navigation satellite systems (GNSS) and remote sensing, the electron density distribution of the ionosphere has significant influence on trans-ionospheric radio signal propagation. In this paper, we develop a novel ionospheric tomography approach providing the estimation of the electron density's spatial covariance and based on a best linear unbiased estimator of the 3-D electron density. Therefore a non-stationary and anisotropic covariance model is set up and its parameters are determined within a maximum-likelihood approach incorporating GNSS total electron content measurements and the NeQuick model as background. As a first assessment this 3-D simple kriging approach is applied to a part of Europe. We illustrate the estimated covariance model revealing the different correlation lengths in latitude and longitude direction and its non-stationarity. Furthermore, we show promising improvements of the reconstructed electron densities compared to the background model through the validation of the ionosondes Rome, Italy (RO041), and Dourbes, Belgium (DB049), with electron density profiles for 1 day.

  2. Electron trapping and acceleration across a parabolic plasma density profile.

    PubMed

    Kim, J U; Hafz, N; Suk, H

    2004-02-01

    It is known that as a laser wakefield passes through a downward density transition in a plasma some portion of the background electrons are trapped in the laser wakefield and the trapped electrons are accelerated to relativistic high energies over a very short distance. In this study, by using a two-dimensional (2D) particle-in-cell (PIC) simulation, we suggest an experimental scheme that can manipulate electron trapping and acceleration across a parabolic plasma density channel, which is easier to produce and more feasible to apply to the laser wakefield acceleration experiments. In this study, 2D PIC simulation results for the physical characteristics of the electron bunches that are emitted from the parabolic density plasma channel are reported in great detail. PMID:14995568

  3. New density functional parameterizations to accurate calculations of electric field gradient variations among compounds.

    PubMed

    Santiago, Régis Tadeu; Haiduke, Roberto Luiz Andrade

    2015-10-30

    This research provides a performance investigation of density functional theory and also proposes new functional parameterizations to deal with electric field gradient (EFG) calculations at nuclear positions. The entire procedure is conducted within the four-component formalism. First, we noticed that traditional hybrid and long-range corrected functionals are more efficient in the description of EFG variations for a set of elements (indium, antimony, iodine, lutetium, and hafnium) among linear molecules. Thus, we selected the PBE0, B3LYP, and CAM-B3LYP functionals and promoted a reoptimization of their parameters for a better description of these EFG changes. The PBE0q variant developed here showed an overall promising performance in a validation test conducted with potassium, iodine, copper, and gold. In general, the correlation coefficients found in linear regressions between experimental nuclear quadrupole coupling constants and calculated EFGs are improved while the systematic EFG errors also decrease as a result of this reparameterization. PMID:26284820

  4. Determination of Kohn-Sham effective potentials from electron densities using the differential virial theorem.

    PubMed

    Ryabinkin, Ilya G; Staroverov, Viktor N

    2012-10-28

    We present an accurate method for constructing the Kohn-Sham effective potential corresponding to a given electron density in one-dimensional and spherically symmetric systems. The method is based on the differential virial theorem--an exact relation between the effective potential, the electron density, and the kinetic energy density. A distinctive feature of the proposed technique is that it employs a size-consistent bosonic reference potential to ensure the correct asymptotic behavior of the resulting Kohn-Sham potential. We describe a practical implementation of our method and use it to obtain high-quality exchange-correlation and correlation potentials of the neon and argon atoms from ab initio densities generated in large Slater- and Gaussian-type basis sets. PMID:23126701

  5. Electron density and gas density measurements in a millimeter-wave discharge

    NASA Astrophysics Data System (ADS)

    Schaub, S. C.; Hummelt, J. S.; Guss, W. C.; Shapiro, M. A.; Temkin, R. J.

    2016-08-01

    Electron density and neutral gas density have been measured in a non-equilibrium air breakdown plasma using optical emission spectroscopy and two-dimensional laser interferometry, respectively. A plasma was created with a focused high frequency microwave beam in air. Experiments were run with 110 GHz and 124.5 GHz microwaves at powers up to 1.2 MW. Microwave pulses were 3 μs long at 110 GHz and 2.2 μs long at 124.5 GHz. Electron density was measured over a pressure range of 25 to 700 Torr as the input microwave power was varied. Electron density was found to be close to the critical density, where the collisional plasma frequency is equal to the microwave frequency, over the pressure range studied and to vary weakly with input power. Neutral gas density was measured over a pressure range from 150 to 750 Torr at power levels high above the threshold for initiating breakdown. The two-dimensional structure of the neutral gas density was resolved. Intense, localized heating was found to occur hundreds of nanoseconds after visible plasma formed. This heating led to neutral gas density reductions of greater than 80% where peak plasma densities occurred. Spatial structure and temporal dynamics of gas heating at atmospheric pressure were found to agree well with published numerical simulations.

  6. Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

    SciTech Connect

    Ruiz Ruiz, J.; White, A. E.; Ren, Y.; Guttenfelder, W.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E.; Lee, K. C.; Domier, C. W.; Smith, D. R.; Yuh, H.

    2015-12-15

    Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, k{sub ⊥}ρ{sub e} ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

  7. Stabilization of electron-scale turbulence by electron density gradient in national spherical torus experiment

    NASA Astrophysics Data System (ADS)

    Ruiz Ruiz, J.; Ren, Y.; Guttenfelder, W.; White, A. E.; Kaye, S. M.; Leblanc, B. P.; Mazzucato, E.; Lee, K. C.; Domier, C. W.; Smith, D. R.; Yuh, H.

    2015-12-01

    Theory and experiments have shown that electron temperature gradient (ETG) turbulence on the electron gyro-scale, kρe ≲ 1, can be responsible for anomalous electron thermal transport in NSTX. Electron scale (high-k) turbulence is diagnosed in NSTX with a high-k microwave scattering system [D. R. Smith et al., Rev. Sci. Instrum. 79, 123501 (2008)]. Here we report on stabilization effects of the electron density gradient on electron-scale density fluctuations in a set of neutral beam injection heated H-mode plasmas. We found that the absence of high-k density fluctuations from measurements is correlated with large equilibrium density gradient, which is shown to be consistent with linear stabilization of ETG modes due to the density gradient using the analytical ETG linear threshold in F. Jenko et al. [Phys. Plasmas 8, 4096 (2001)] and linear gyrokinetic simulations with GS2 [M. Kotschenreuther et al., Comput. Phys. Commun. 88, 128 (1995)]. We also found that the observed power of electron-scale turbulence (when it exists) is anti-correlated with the equilibrium density gradient, suggesting density gradient as a nonlinear stabilizing mechanism. Higher density gradients give rise to lower values of the plasma frame frequency, calculated based on the Doppler shift of the measured density fluctuations. Linear gyrokinetic simulations show that higher values of the electron density gradient reduce the value of the real frequency, in agreement with experimental observation. Nonlinear electron-scale gyrokinetic simulations show that high electron density gradient reduces electron heat flux and stiffness, and increases the ETG nonlinear threshold, consistent with experimental observations.

  8. Accurate polynomial expressions for the density and specific volume of seawater using the TEOS-10 standard

    NASA Astrophysics Data System (ADS)

    Roquet, F.; Madec, G.; McDougall, Trevor J.; Barker, Paul M.

    2015-06-01

    A new set of approximations to the standard TEOS-10 equation of state are presented. These follow a polynomial form, making it computationally efficient for use in numerical ocean models. Two versions are provided, the first being a fit of density for Boussinesq ocean models, and the second fitting specific volume which is more suitable for compressible models. Both versions are given as the sum of a vertical reference profile (6th-order polynomial) and an anomaly (52-term polynomial, cubic in pressure), with relative errors of ∼0.1% on the thermal expansion coefficients. A 75-term polynomial expression is also presented for computing specific volume, with a better accuracy than the existing TEOS-10 48-term rational approximation, especially regarding the sound speed, and it is suggested that this expression represents a valuable approximation of the TEOS-10 equation of state for hydrographic data analysis. In the last section, practical aspects about the implementation of TEOS-10 in ocean models are discussed.

  9. A Method to Improve Electron Density Measurement of Cone-Beam CT Using Dual Energy Technique

    PubMed Central

    Men, Kuo; Dai, Jian-Rong; Li, Ming-Hui; Chen, Xin-Yuan; Zhang, Ke; Tian, Yuan; Huang, Peng; Xu, Ying-Jie

    2015-01-01

    Purpose. To develop a dual energy imaging method to improve the accuracy of electron density measurement with a cone-beam CT (CBCT) device. Materials and Methods. The imaging system is the XVI CBCT system on Elekta Synergy linac. Projection data were acquired with the high and low energy X-ray, respectively, to set up a basis material decomposition model. Virtual phantom simulation and phantoms experiments were carried out for quantitative evaluation of the method. Phantoms were also scanned twice with the high and low energy X-ray, respectively. The data were decomposed into projections of the two basis material coefficients according to the model set up earlier. The two sets of decomposed projections were used to reconstruct CBCT images of the basis material coefficients. Then, the images of electron densities were calculated with these CBCT images. Results. The difference between the calculated and theoretical values was within 2% and the correlation coefficient of them was about 1.0. The dual energy imaging method obtained more accurate electron density values and reduced the beam hardening artifacts obviously. Conclusion. A novel dual energy CBCT imaging method to calculate the electron densities was developed. It can acquire more accurate values and provide a platform potentially for dose calculation. PMID:26346510

  10. Density-shear instability in electron magneto-hydrodynamics

    SciTech Connect

    Wood, T. S. Hollerbach, R.; Lyutikov, M.

    2014-05-15

    We discuss a novel instability in inertia-less electron magneto-hydrodynamics (EMHD), which arises from a combination of electron velocity shear and electron density gradients. The unstable modes have a lengthscale longer than the transverse density scale, and a growth-rate of the order of the inverse Hall timescale. We suggest that this density-shear instability may be of importance in magnetic reconnection regions on scales smaller than the ion skin depth, and in neutron star crusts. We demonstrate that the so-called Hall drift instability, previously argued to be relevant in neutron star crusts, is a resistive tearing instability rather than an instability of the Hall term itself. We argue that the density-shear instability is of greater significance in neutron stars than the tearing instability, because it generally has a faster growth-rate and is less sensitive to geometry and boundary conditions. We prove that, for uniform electron density, EMHD is “at least as stable” as regular, incompressible MHD, in the sense that any field configuration that is stable in MHD is also stable in EMHD. We present a connection between the density-shear instability in EMHD and the magneto-buoyancy instability in anelastic MHD.

  11. Ab-initio Calculations of Accurate Electronic Properties of Wurzite AlN

    NASA Astrophysics Data System (ADS)

    Nwigboji, Ifeanyi; Malozovsky, Yuriy; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of wurtzite Aluminum Nitride (w-AlN). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably obtains the minima of the occupied energies; these minima provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. Our preliminary results for w-AlN show that w-AlN has a direct band gap of 5.82 eV at the Γ point. The preliminary energy bands were obtained with a basis set comprising 48 functions. None of the several, larger basis sets tested to date led to occupied energies lower than those obtained with the above 48. While most previous LDA calculations are 2 eV smaller or more than the experimental value of 5.9 eV that is in excellent agreement with our finding, considering the typical experimental uncertainty of 0.2 eV for absorption measurements on AlN. We also discuss our calculated density of states (DOS) and partial densities of states (pDOS).

  12. Contemporary X-ray electron-density studies using synchrotron radiation

    PubMed Central

    Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Bindzus, Niels; Wahlberg, Nanna; Chen, Yu-Sheng; Overgaard, Jacob; Iversen, Bo B.

    2014-01-01

    Synchrotron radiation has many compelling advantages over conventional radiation sources in the measurement of accurate Bragg diffraction data. The variable photon energy and much higher flux may help to minimize critical systematic effects such as absorption, extinction and anomalous scattering. Based on a survey of selected published results from the last decade, the benefits of using synchrotron radiation in the determination of X-ray electron densities are discussed, and possible future directions of this field are examined. PMID:25295169

  13. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    SciTech Connect

    Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

    2014-12-28

    Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems.

  14. Proton cooling in ultracold low-density electron gas

    NASA Astrophysics Data System (ADS)

    Bobrov, A. A.; Bronin, S. Y.; Manykin, E. A.; Zelener, B. B.; Zelener, B. V.; Khikhlukha, D. R.

    2015-11-01

    A sole proton energy loss processes in an electron gas and the dependence of these processes on temperature and magnetic field are studied using molecular dynamics techniques in present work. It appears that for electron temperatures less than 100 K many body collisions affect the proton energy loss and these collisions must be taken into account. The influence of a strong magnetic field on the relaxation processes is also considered in this work. Calculations were performed for electron densities 10 cm-3, magnetic field 1-3 Tesla, electron temperatures 10-50 K, initial proton energies 100-10000 K.

  15. Rocket radio measurement of electron density in the nighttime ionosphere

    NASA Technical Reports Server (NTRS)

    Gilchrist, B. E.; Smith, L. G.

    1979-01-01

    One experimental technique based on the Faraday rotation effect of radio waves is presented for measuring electron density in the nighttime ionosphere at midlatitudes. High frequency linearly-polarized radio signals were transmitted to a linearly-polarized receiving system located in a spinning rocket moving through the ionosphere. Faraday rotation was observed in the reference plane of the rocket as a change in frequency of the detected receiver output. The frequency change was measured and the information was used to obtain electron density data. System performance was evaluated and some sources of error were identified. The data obtained was useful in calibrating a Langmuir probe experiment for electron density values of 100/cu cm and greater. Data from two rocket flights are presented to illustrate the experiment.

  16. Electron density spatial profiles of the DCP source

    NASA Astrophysics Data System (ADS)

    Zander, Andrew T.; Miller, Myron H.

    Electron densities are measured in the high current, analytical and intervening zones of a DCP whose operating parameters are systematically varied. Detailed Ne distribution profiles are obtained for various sleeve flow, nebulizer flow, arc current and matrix concentration regimes. Flowing argon is found to establish a thermal pinch in the high current zone and to steepen gradients in plasmas employed for spectrochemical analysis. The distinctive electron density distributions in the DCP are more sensitive to modulation of gas flow variables than to changes in arc current. Magnetic pressure has no discernible role in pinch formation. Electron densities in spectroscopic regions are minimally affected by easily ionized or other matrix constituents at usual analytical concentrations.

  17. Ionospheric electron density profile estimation using commercial AM broadcast signals

    NASA Astrophysics Data System (ADS)

    Yu, De; Ma, Hong; Cheng, Li; Li, Yang; Zhang, Yufeng; Chen, Wenjun

    2015-08-01

    A new method for estimating the bottom electron density profile by using commercial AM broadcast signals as non-cooperative signals is presented in this paper. Without requiring any dedicated transmitters, the required input data are the measured elevation angles of signals transmitted from the known locations of broadcast stations. The input data are inverted for the QPS model parameters depicting the electron density profile of the signal's reflection area by using a probabilistic inversion technique. This method has been validated on synthesized data and used with the real data provided by an HF direction-finding system situated near the city of Wuhan. The estimated parameters obtained by the proposed method have been compared with vertical ionosonde data and have been used to locate the Shijiazhuang broadcast station. The simulation and experimental results indicate that the proposed ionospheric sounding method is feasible for obtaining useful electron density profiles.

  18. Electron temperature and density relationships in coronal mass ejections

    NASA Technical Reports Server (NTRS)

    Hammond, C. M.; Phillips, J. L.; Balogh, A.

    1995-01-01

    We examine 10 coronal mass ejections from the in-ecliptic portion of the Ulysses mission. Five of these CMEs are magnetic clouds. In each case we observe an inverse relationship between electron temperature and density. For protons this relationship is less clear. Earlier work has shown a similar inverse relationship for electrons inside magnetic clouds and interpreted it to mean that the polytropic index governing the expansion of electrons is less than unity. This requires electrons to be heated as the CME expands. We offer an alternative view that the inverse relationship between electron temperature and density is caused by more rapid cooling of the denser plasma through collisions. More rapid cooling of denser plasma has been shown for 1 AU measurements in the solar wind. As evidence for this hypothesis we show that the denser plasma inside the CMEs tends to be more isotropic indicating a different history of collisions for the dense plasma. Thus, although the electron temperature inside CMEs consistently shows an inverse correlation with the density, this is not an indication of the polytropic index of the plasma but instead supports the idea of collisional modification of the electrons during their transit from the sun.

  19. Electron density in the cusp ionosphere: increase or depletion?

    NASA Astrophysics Data System (ADS)

    Pitout, Frédéric; Blelly, Pierre-Louis

    2003-07-01

    Radar observations indicate that the electron density may decrease significantly in the cusp ionosphere, despite the intense precipitation of low-energy electrons originating from the magnetosheath. We have modeled the ionospheric footprints of the cusp and mantle regions, and we focus on the two rival processes acting pro and con the electron density build-up in those regions of intense precipitation, which also happened to be regions of strong electric field. On one hand, the precipitation provides the ionosphere with electrons; on the other hand, the strong electric field heats up the ion population, stimulating the production of NO+. A fraction of the NO+ produced then feeds the electron-consuming chemical reaction NO+ + e- -> NO in the F1-region, although this reaction is not favored in presence of a high electron temperature. We investigate various combinations of E-field and initial electron densities. Our simulations clearly show that the overall result depends on the origin of the flux tube, which eventually opens in the cusp region. We interpret our results in terms of seasonal effects, IMF-By and MLT dependence.

  20. Comparison between GPS radio occultation electron densities and in situ satellite observations

    NASA Astrophysics Data System (ADS)

    Pedatella, N. M.; Yue, X.; Schreiner, W. S.

    2015-06-01

    Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC) Global Positioning System (GPS) radio occultation (RO) electron densities are compared with collocated in situ observations from the CHAllenging Minisatellite Payload (CHAMP) and Communications/Navigation Outage Forecasting System (C/NOFS) satellites. The comparison is restricted to observations occurring within 2° latitude and longitude and 15 min local time. The in situ observations occur at altitudes of ˜300-800 km, and the results of the present study represent the first global comparison of COSMIC electron densities at altitudes ranging from near the F region peak to the topside ionosphere. The correlation coefficient between the COSMIC and in situ observations is greater than 0.90, indicating an overall good agreement between GPS RO electron densities and CHAMP and C/NOFS satellite observations. Furthermore, when averaged over all latitudes and local times, we find a near-zero mean bias and root-mean-square difference of typically less than ±30% between the COSMIC electron densities and collocated in situ observations. The overall good agreement demonstrates that the COSMIC GPS RO observations provide an accurate measure of electron density in the topside ionosphere. The results also reveal a systematic structure to the error in the equatorial and low-latitude daytime ionosphere. This structure is related to the equatorial ionization anomaly and is consistent with the error introduced by the Abel inversion spherical symmetry assumption used to retrieve the COSMIC electron density profiles. The present study thus provides direct observational evidence of the Abel inversion error on GPS RO electron densities.

  1. Optimal-transport formulation of electronic density-functional theory

    NASA Astrophysics Data System (ADS)

    Buttazzo, Giuseppe; De Pascale, Luigi; Gori-Giorgi, Paola

    2012-06-01

    The most challenging scenario for Kohn-Sham density-functional theory, that is, when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well-established field of mathematics and economics. In practice, we show that to solve the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N-1 times the density ρ into itself, with the cost function given by the Coulomb repulsion. We use this link to set the strong-interaction limit of density-functional theory on firm ground and to discuss the potential practical aspects of this reformulation.

  2. Small-scale field experiments accurately scale up to predict density dependence in reef fish populations at large scales

    PubMed Central

    Steele, Mark A.; Forrester, Graham E.

    2005-01-01

    Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721

  3. Small-scale field experiments accurately scale up to predict density dependence in reef fish populations at large scales.

    PubMed

    Steele, Mark A; Forrester, Graham E

    2005-09-20

    Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721

  4. Using Dielectric Properties to Design Nonempirical Hybrid Functionals for Accurate Electronic Structure

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    2015-03-01

    Building upon a recently proposed self-consistent hybrid (sc-hybrid) functional, where the optimal dielectric screening is included self-consistently, we propose an improved form by incorporating range-separation of the exchange part. We discuss the choice of the non-empirical parameters defining range separation, and we present results for condensed media including semiconductors, amorphous insulators, and molecular crystals. We find that the range-separated sc-hybrid functional further improves upon the electronic gaps obtained with full-range sc-hybrids, thus providing an accurate functional for high throughput band gap engineering. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and ARL Grant Number W911NF-12-2-0023.

  5. Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio

    NASA Astrophysics Data System (ADS)

    Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V.

    2015-07-01

    A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of 14NH3, 15NH3, 14ND3 and 15ND3 is carried out variationally using the TROVE approach. Variational calculations are robust and accurate, offering a new way to compute sensitivity coefficients. Particular attention is paid to the Δk = ±3 transitions between the accidentally coinciding rotation-inversion energy levels of the ν2 = 0+, 0-, 1+ and 1- states, and the inversion transitions in the ν4 = 1 state affected by the `giant' l-type doubling effect. These transitions exhibit highly anomalous sensitivities, thus appearing as promising probes of a possible cosmological variation of the proton-to-electron mass ratio μ. Moreover, a simultaneous comparison of the calculated sensitivities reveals a sizeable isotopic dependence which could aid an exclusive ammonia detection.

  6. Electron density and plasma dynamics of a colliding plasma experiment

    NASA Astrophysics Data System (ADS)

    Wiechula, J.; Schönlein, A.; Iberler, M.; Hock, C.; Manegold, T.; Bohlender, B.; Jacoby, J.

    2016-07-01

    We present experimental results of two head-on colliding plasma sheaths accelerated by pulsed-power-driven coaxial plasma accelerators. The measurements have been performed in a small vacuum chamber with a neutral-gas prefill of ArH2 at gas pressures between 17 Pa and 400 Pa and load voltages between 4 kV and 9 kV. As the plasma sheaths collide, the electron density is significantly increased. The electron density reaches maximum values of ≈8 ṡ 1015 cm-3 for a single accelerated plasma and a maximum value of ≈2.6 ṡ 1016 cm-3 for the plasma collision. Overall a raise of the plasma density by a factor of 1.3 to 3.8 has been achieved. A scaling behavior has been derived from the values of the electron density which shows a disproportionately high increase of the electron density of the collisional case for higher applied voltages in comparison to a single accelerated plasma. Sequences of the plasma collision have been taken, using a fast framing camera to study the plasma dynamics. These sequences indicate a maximum collision velocity of 34 km/s.

  7. Shock-wave-based density down ramp for electron injection

    NASA Astrophysics Data System (ADS)

    Wang, Chunmei; Li, Ji; Sun, Jun; Luo, Xisheng

    2012-02-01

    We demonstrate a sharp density transition for electron injection in laser wakefield acceleration through numerical study. This density transition is generated by a detached shock wave induced by a cylinder inserted into a supersonic helium gas flow. In a Mach 1.5 flow, the scale length of the density transition Lgrad can approximately equal to plasma wavelength λp at the shock front, and can be further reduced with an increase of the flow Mach number. A density down ramp with Lgrad≥λp can reduce the phase velocity of the wakefield and lower the energy threshold for the electrons to be trapped. Moreover, the quality of the accelerated beam may be greatly improved by precisely controlling of Lgrad to be one λp. For an even sharper density down ramp with Lgrad≪λp, the oscillating electrons in the plasma wave will up shift their phase when crossing the ramp, therefore a fraction of the electrons are injected into the accelerating field. For this injection mechanism, there is no threshold requirement for the pump laser intensity to reach wave breaking, which is a big advantage as compared with other injection mechanisms.

  8. Image of electron densities from line and plane projections

    NASA Astrophysics Data System (ADS)

    Kontrym-Sznajd, G.; Samsel-Czekała, M.; Biasini, M.

    2008-04-01

    We compare Fourier transforms with orthogonal polynomials techniques applied in reconstructing three-dimensional electron-positron momentum densities from two-dimensional angular correlation of annihilation radiation (2D-ACAR) spectra and electron momentum densities from one-dimensional Compton profiles (1D-CP). In the case of Fourier transforms, we show results for two different algorithms: filtered back projection and Fourier-Bessel method. These techniques are presented for 2D-ACAR spectra in Y, ErGa3 and model profiles.

  9. Validation of Ionosonde Electron Density Reconstruction Algorithms with IONOLAB-RAY in Central Europe

    NASA Astrophysics Data System (ADS)

    Gok, Gokhan; Mosna, Zbysek; Arikan, Feza; Arikan, Orhan; Erdem, Esra

    2016-07-01

    Ionospheric observation is essentially accomplished by specialized radar systems called ionosondes. The time delay between the transmitted and received signals versus frequency is measured by the ionosondes and the received signals are processed to generate ionogram plots, which show the time delay or reflection height of signals with respect to transmitted frequency. The critical frequencies of ionospheric layers and virtual heights, that provide useful information about ionospheric structurecan be extracted from ionograms . Ionograms also indicate the amount of variability or disturbances in the ionosphere. With special inversion algorithms and tomographical methods, electron density profiles can also be estimated from the ionograms. Although structural pictures of ionosphere in the vertical direction can be observed from ionosonde measurements, some errors may arise due to inaccuracies that arise from signal propagation, modeling, data processing and tomographic reconstruction algorithms. Recently IONOLAB group (www.ionolab.org) developed a new algorithm for effective and accurate extraction of ionospheric parameters and reconstruction of electron density profile from ionograms. The electron density reconstruction algorithm applies advanced optimization techniques to calculate parameters of any existing analytical function which defines electron density with respect to height using ionogram measurement data. The process of reconstructing electron density with respect to height is known as the ionogram scaling or true height analysis. IONOLAB-RAY algorithm is a tool to investigate the propagation path and parameters of HF wave in the ionosphere. The algorithm models the wave propagation using ray representation under geometrical optics approximation. In the algorithm , the structural ionospheric characteristics arerepresented as realistically as possible including anisotropicity, inhomogenity and time dependence in 3-D voxel structure. The algorithm is also used

  10. Ab-initio Calculations of Accurate Electronic Properties of ZnS

    NASA Astrophysics Data System (ADS)

    Khamala, Bethuel; Franklin, Loushanda; Malozovski, Yuriy; Stewart, Anthony; Bagayoko, Diola; Bagayoko Research Group Team

    2014-03-01

    We present the results from ab-initio, self consistent, local density approximation (LDA) calculations of the electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial orbitals. Our calculated, direct gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and total energies that agree very well with available, corresponding experimental results. Acknowledgement: This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.

  11. Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

    SciTech Connect

    Sutton, Christopher; Gray, Matthew T.; Brunsfeld, Max; Parrish, Robert M.; Sherrill, C. David; Sears, John S.; Brédas, Jean-Luc E-mail: thomas.koerzdoerfer@uni-potsdam.de; Körzdörfer, Thomas E-mail: thomas.koerzdoerfer@uni-potsdam.de

    2014-02-07

    We investigate the torsion potentials in two prototypical π-conjugated polymers, polyacetylene and polydiacetylene, as a function of chain length using different flavors of density functional theory. Our study provides a quantitative analysis of the delocalization error in standard semilocal and hybrid density functionals and demonstrates how it can influence structural and thermodynamic properties. The delocalization error is quantified by evaluating the many-electron self-interaction error (MESIE) for fractional electron numbers, which allows us to establish a direct connection between the MESIE and the error in the torsion barriers. The use of non-empirically tuned long-range corrected hybrid functionals results in a very significant reduction of the MESIE and leads to an improved description of torsion barrier heights. In addition, we demonstrate how our analysis allows the determination of the effective conjugation length in polyacetylene and polydiacetylene chains.

  12. Statistical quality indicators for electron-density maps

    SciTech Connect

    Tickle, Ian J.

    2012-04-01

    A likelihood-based metric for scoring the local agreement of a structure model with the observed electron density is described. The commonly used validation metrics for the local agreement of a structure model with the observed electron density, namely the real-space R (RSR) and the real-space correlation coefficient (RSCC), are reviewed. It is argued that the primary goal of all validation techniques is to verify the accuracy of the model, since precision is an inherent property of the crystal and the data. It is demonstrated that the principal weakness of both of the above metrics is their inability to distinguish the accuracy of the model from its precision. Furthermore, neither of these metrics in their usual implementation indicate the statistical significance of the result. The statistical properties of electron-density maps are reviewed and an improved alternative likelihood-based metric is suggested. This leads naturally to a χ{sup 2} significance test of the difference density using the real-space difference density Z score (RSZD). This is a metric purely of the local model accuracy, as required for effective model validation and structure optimization by practising crystallographers prior to submission of a structure model to the PDB. A new real-space observed density Z score (RSZO) is also proposed; this is a metric purely of the model precision, as a substitute for other precision metrics such as the B factor.

  13. Electron temperature and density measurements of laser induced germanium plasma

    NASA Astrophysics Data System (ADS)

    Shakeel, Hira; Arshad, Saboohi; Haq, S. U.; Nadeem, Ali

    2016-05-01

    The germanium plasma produced by the fundamental harmonics (1064 nm) of Nd:YAG laser in single and double pulse configurations have been studied spectroscopically. The plasma is characterized by measuring the electron temperature using the Boltzmann plot method for neutral and ionized species and electron number density as a function of laser irradiance, ambient pressure, and distance from the target surface. It is observed that the plasma parameters have an increasing trend with laser irradiance (9-33 GW/cm2) and with ambient pressure (8-250 mbar). However, a decreasing trend is observed along the plume length up to 4.5 mm. The electron temperature and electron number density are also determined using a double pulse configuration, and their behavior at fixed energy ratio and different interpulse delays is discussed.

  14. Modeling Ionosphere Environments: Creating an ISS Electron Density Tool

    NASA Technical Reports Server (NTRS)

    Gurgew, Danielle N.; Minow, Joseph I.

    2011-01-01

    The International Space Station (ISS) maintains an altitude typically between 300 km and 400 km in low Earth orbit (LEO) which itself is situated in the Earth's ionosphere. The ionosphere is a region of partially ionized gas (plasma) formed by the photoionization of neutral atoms and molecules in the upper atmosphere of Earth. It is important to understand what electron density the spacecraft is/will be operating in because the ionized gas along the ISS orbit interacts with the electrical power system resulting in charging of the vehicle. One instrument that is already operational onboard the ISS with a goal of monitoring electron density, electron temperature, and ISS floating potential is the Floating Potential Measurement Unit (FPMU). Although this tool is a valuable addition to the ISS, there are limitations concerning the data collection periods. The FPMU uses the Ku band communication frequency to transmit data from orbit. Use of this band for FPMU data runs is often terminated due to necessary observation of higher priority Extravehicular Activities (EVAs) and other operations on ISS. Thus, large gaps are present in FPMU data. The purpose of this study is to solve the issue of missing environmental data by implementing a secondary electron density data source, derived from the COSMIC satellite constellation, to create a model of ISS orbital environments. Extrapolating data specific to ISS orbital altitudes, we model the ionospheric electron density along the ISS orbit track to supply a set of data when the FPMU is unavailable. This computer model also provides an additional new source of electron density data that is used to confirm FPMU is operating correctly and supplements the original environmental data taken by FPMU.

  15. SOLAR NEUTRINO PHYSICS OSCILLATIONS: SENSITIVITY TO THE ELECTRONIC DENSITY IN THE SUN'S CORE

    SciTech Connect

    Lopes, Ilidio; Turck-Chieze, Sylvaine E-mail: ilopes@uevora.pt

    2013-03-01

    Solar neutrinos coming from different nuclear reactions are now detected with high statistics. Consequently, an accurate spectroscopic analysis of the neutrino fluxes arriving on Earth's detectors becomes available, in the context of neutrino oscillations. In this work, we explore the possibility of using this information to infer the radial profile of the electronic density in the solar core. So, we discuss the constraints on the Sun's density and chemical composition that can be determined from solar neutrino observations. This approach constitutes an independent and alternative diagnostic to the helioseismic investigations already done. The direct inversion method, which we propose to obtain the radial solar electronic density profile, is almost independent of the solar model.

  16. Accurate simulation of the electron cloud in the Fermilab Main Injector with VORPAL

    SciTech Connect

    Lebrun, Paul L.G.; Spentzouris, Panagiotis; Cary, John R.; Stoltz, Peter; Veitzer, Seth A.; /Tech-X, Boulder

    2011-01-01

    We present results from a precision simulation of the electron cloud (EC) in the Fermilab Main Injector using the code VORPAL. This is a fully 3d and self consistent treatment of the EC. Both distributions of electrons in 6D phase-space and E.M. field maps have been generated. This has been done for various configurations of the magnetic fields found around the machine have been studied. Plasma waves associated to the fluctuation density of the cloud have been analyzed. Our results are compared with those obtained with the POSINST code. The response of a Retarding Field Analyzer (RFA) to the EC has been simulated, as well as the more challenging microwave absorption experiment. Definite predictions of their exact response are difficult to obtain,mostly because of the uncertainties in the secondary emission yield and, in the case of the RFA, because of the sensitivity of the electron collection efficiency to unknown stray magnetic fields. Nonetheless, our simulations do provide guidance to the experimental program.

  17. Analysis of the IMAGE RPI electron density data and CHAMP plasmasphere electron density reconstructions with focus on plasmasphere modelling

    NASA Astrophysics Data System (ADS)

    Gerzen, T.; Feltens, J.; Jakowski, N.; Galkin, I.; Reinisch, B.; Zandbergen, R.

    2016-09-01

    The electron density of the topside ionosphere and the plasmasphere contributes essentially to the overall Total Electron Content (TEC) budget affecting Global Navigation Satellite Systems (GNSS) signals. The plasmasphere can cause half or even more of the GNSS range error budget due to ionospheric propagation errors. This paper presents a comparative study of different plasmasphere and topside ionosphere data aiming at establishing an appropriate database for plasmasphere modelling. We analyze electron density profiles along the geomagnetic field lines derived from the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE) satellite/Radio Plasma Imager (RPI) records of remote plasma sounding with radio waves. We compare these RPI profiles with 2D reconstructions of the topside ionosphere and plasmasphere electron density derived from GNSS based TEC measurements onboard the Challenging Minisatellite Payload (CHAMP) satellite. Most of the coincidences between IMAGE profiles and CHAMP reconstructions are detected in the region with L-shell between 2 and 5. In general the CHAMP reconstructed electron densities are below the IMAGE profile densities, with median of the CHAMP minus IMAGE residuals around -588 cm-3. Additionally, a comparison is made with electron densities derived from passive radio wave RPI measurements onboard the IMAGE satellite. Over the available 2001-2005 period of IMAGE measurements, the considered combined data from the active and passive RPI operations cover the region within a latitude range of ±60°N, all longitudes, and an L-shell ranging from 1.2 to 15. In the coincidence regions (mainly 2 ⩽ L ⩽ 4), we check the agreement between available active and passive RPI data. The comparison shows that the measurements are well correlated, with a median residual of ∼52 cm-3. The RMS and STD values of the relative residuals are around 22% and 21% respectively. In summary, the results encourage the application of IMAGE RPI data for

  18. Assessing the effect of electron density in photon dose calculations

    SciTech Connect

    Seco, J.; Evans, P. M.

    2006-02-15

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  19. Electron density and temperature measurement by continuum radiation emitted from weakly ionized atmospheric pressure plasmas

    SciTech Connect

    Park, Sanghoo; Choe, Wonho; Youn Moon, Se; Park, Jaeyoung

    2014-02-24

    The electron-atom neutral bremsstrahlung continuum radiation emitted from weakly ionized plasmas is investigated for electron density and temperature diagnostics. The continuum spectrum in 450–1000 nm emitted from the argon atmospheric pressure plasma is found to be in excellent agreement with the neutral bremsstrahlung formula with the electron-atom momentum transfer cross-section given by Popović. In 280–450 nm, however, a large discrepancy between the measured and the neutral bremsstrahlung emissivities is observed. We find that without accounting for the radiative H{sub 2} dissociation continuum, the temperature, and density measurements would be largely wrong, so that it should be taken into account for accurate measurement.

  20. Density functional theory description of electronic properties of wurtzite zinc oxide

    NASA Astrophysics Data System (ADS)

    Franklin, L.; Ekuma, C. E.; Zhao, G. L.; Bagayoko, D.

    2013-05-01

    We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39 eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices.

  1. Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges

    PubMed Central

    Macchi, Piero; Gillet, Jean-Michel; Taulelle, Francis; Campo, Javier; Claiser, Nicolas; Lecomte, Claude

    2015-01-01

    Electron density is a fundamental quantity that enables understanding of the chemical bonding in a molecule or in a solid and the chemical/physical property of a material. Because electrons have a charge and a spin, two kinds of electron densities are available. Moreover, because electron distribution can be described in momentum or in position space, charge and spin density have two definitions and they can be observed through Bragg (for the position space) or Compton (for the momentum space) diffraction experiments, using X-rays (charge density) or polarized neutrons (spin density). In recent years, we have witnessed many advances in this field, stimulated by the increased power of experimental techniques. However, an accurate modelling is still necessary to determine the desired functions from the acquired data. The improved accuracy of measurements and the possibility to combine information from different experimental techniques require even more flexibility of the models. In this short review, we analyse some of the most important topics that have emerged in the recent literature, especially the most thought-provoking at the recent IUCr general meeting in Montreal. PMID:26175903

  2. Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

    NASA Astrophysics Data System (ADS)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2016-06-01

    In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH• radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH• radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

  3. Determination of Plasma Electron Density from Optical Measurements

    NASA Astrophysics Data System (ADS)

    Neiswander, Brian; Matlis, Eric; Corke, Thomas

    2009-11-01

    Plasma has been shown to be effective in many flow control applications, but now may also find use in adaptive optics. Plasma's index of refraction is coupled with it's electron density which may be adjusted for adaptive control. An experimental setup to verify the relation between plasma electron density, pressure, and voltage is presented. A non-thermal DBD plasma cell is created by evacuating air and applying a voltage potential between two conducting glass slides. Plasma forms in the chamber between the glass and the applied voltage potential controls the electron density. A HeNe laser is passed through the plasma cell and then focused onto a duo-lateral position sensing device (PSD). The plasma cell is oriented at an angle to the laser's beam and so changes in the plasma's index of refraction produce lateral translations in the beam position. Differences in the PSD output with and without plasma provides for the calculation of the electron density averaged over the beam spot area. The data from this experiment will be used to further develop an adaptive plasma lens for wavefront aberration corrections.

  4. Probabilistic Fatigue Life Analysis of High Density Electronics Packaging

    NASA Technical Reports Server (NTRS)

    Moore, N. R.; Kolawa, E. A.; Sutharshana, S.; Newlin, L. E.; Creager, M.

    1996-01-01

    The fatigue of thin film metal interconnections in high density electronics packaging subjected to thermal cycling has been evaluated using a probabilistic fracture mechanics methodology. This probabilistic methodology includes characterization of thin film stress using an experimentally calibrated finite element model and simulation of flaw growth in the thin films using a stochastic crack growth model.

  5. FMCW Reflectometry for Electron Density Measurements on LTX

    NASA Astrophysics Data System (ADS)

    Kubota, S.; Nguyen, X. V.; Peebles, W. A.; Majeski, R.; Kaita, R.

    2012-10-01

    An FMCW (frequency-modulated continuous-wave) reflectometer is being developed and installed on the Lithium Tokamak Experiment (LTX). The initial system will have two channels covering 13.5--33 GHz for (O-mode) electron density measurements in the range of 0.2-1.3x10^13 cm-3. The reflectometer is designed to provide electron density profile measurements for fueling studies using the molecular cluster injector (MCI), the supersonic gas injector (SGI), as well as external gas puffing. The ultrafast time resolution >=4 μs allows tracking of both the fast evolution of the density profile as well as fluctuations. A future third channel will extend the frequency range to 53 GHz for coverage up to 3.5x10^13 cm-3. The system design, along with simulations using ray tracing and 2-D full-wave codes showing the measurement capabilities and data as available, will be presented.

  6. Fast electronic resistance switching involving hidden charge density wave states

    PubMed Central

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T–TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  7. Fast electronic resistance switching involving hidden charge density wave states

    NASA Astrophysics Data System (ADS)

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-05-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

  8. Fast electronic resistance switching involving hidden charge density wave states.

    PubMed

    Vaskivskyi, I; Mihailovic, I A; Brazovskii, S; Gospodaric, J; Mertelj, T; Svetin, D; Sutar, P; Mihailovic, D

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  9. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems.

    PubMed

    Komasa, J; Słupski, R; Jankowski, K; Wasilewski, J; Teale, A M

    2013-04-28

    Benchmark results for electron densities in the ground states of Li(-), Be, C(2+), Ne(6+), and Ar(14+) have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne(6+), and Ar(14+), the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981)], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging. PMID:23635137

  10. High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems

    NASA Astrophysics Data System (ADS)

    Komasa, J.; Słupski, R.; Jankowski, K.; Wasilewski, J.; Teale, A. M.

    2013-04-01

    Benchmark results for electron densities in the ground states of Li-, Be, C2+, Ne6+, and Ar14+ have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne6+, and Ar14+, the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981), 10.1103/PhysRevA.23.2106], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging.

  11. Towards Efficient and Accurate Description of Many-Electron Problems: Developments of Static and Time-Dependent Electronic Structure Methods

    NASA Astrophysics Data System (ADS)

    Ding, Feizhi

    Understanding electronic behavior in molecular and nano-scale systems is fundamental to the development and design of novel technologies and materials for application in a variety of scientific contexts from fundamental research to energy conversion. This dissertation aims to provide insights into this goal by developing novel methods and applications of first-principle electronic structure theory. Specifically, we will present new methods and applications of excited state multi-electron dynamics based on the real-time (RT) time-dependent Hartree-Fock (TDHF) and time-dependent density functional theory (TDDFT) formalism, and new development of the multi-configuration self-consist field theory (MCSCF) for modeling ground-state electronic structure. The RT-TDHF/TDDFT based developments and applications can be categorized into three broad and coherently integrated research areas: (1) modeling of the interaction between moleculars and external electromagnetic perturbations. In this part we will first prove both analytically and numerically the gauge invariance of the TDHF/TDDFT formalisms, then we will present a novel, efficient method for calculating molecular nonlinear optical properties, and last we will study quantum coherent plasmon in metal namowires using RT-TDDFT; (2) modeling of excited-state charge transfer in molecules. In this part, we will investigate the mechanisms of bridge-mediated electron transfer, and then we will introduce a newly developed non-equilibrium quantum/continuum embedding method for studying charge transfer dynamics in solution; (3) developments of first-principles spin-dependent many-electron dynamics. In this part, we will present an ab initio non-relativistic spin dynamics method based on the two-component generalized Hartree-Fock approach, and then we will generalized it to the two-component TDDFT framework and combine it with the Ehrenfest molecular dynamics approach for modeling the interaction between electron spins and nuclear

  12. Improvement of retrieved FORMOSAT-3/COSMIC electron densities validated by ionospheric sounder measurements at Jicamarca

    NASA Astrophysics Data System (ADS)

    Aragon-Angel, A.; Liou, Y.-A.; Lee, C.-C.; Reinisch, B. W.; HernáNdez-Pajares, M.; Juan, M.; Sanz, J.

    2011-10-01

    Inversion techniques applied to GPS-LEO radio occultation data allow the retrieval of accurate and worldwide-distributed refractivity profiles, which, in the case of the ionosphere, can be converted into electron densities providing information regarding the electron content distribution in this atmospheric region. In order to guarantee the accuracy of the electron density retrievals, two key points should be taken into account: the horizontal gradients of the electronic distribution and the topside electron content above the LEO orbit. The deployment in April 2006 of the satellite Constellation Observing System for Meteorology Ionosphere and Climate (FORMOSAT-3/COSMIC), carrying GPS receivers on board, provides valuable radio occultation data with global and almost uniform coverage overcoming the sparsity of data from previous LEO missions (for instance, GPS/MET, CHAMP, and SAC-C). This is also one of the main limitations of other sources providing direct observations, such as ionosondes. In this study, the improved Abel transform inversion is used to analyze derived ionospheric electron density profiles of the whole year 2007 in a scenario with very high electron density gradients: The neighboring area of Jicamarca (76.9°W, 12°S, dip latitude: 1°N), Perú, located at very low latitude and close to the geomagnetic equator, and the influence of the Appleton-Hartree equatorial anomaly (Davies, 1990). Moreover, different strategies to account for the topside electron content in the occultation data inversion are compared and discussed, taking advantage of the availability of FORMOSAT-3/COSMIC data sets and manually calibrated measurements from Jicamarca DPS. Statistical results show that for the current scenario the improvements are only about 10%, evidencing that the lack of colocation is one important source of error for the classical Abel inversion. Implications with respect to the plasmaspheric contribution have been derived from this data set analysis, in

  13. Differentiability of Lieb functional in electronic density functional theory

    NASA Astrophysics Data System (ADS)

    Lammert, Paul E.

    A solid understanding of the Lieb functional FL is important because of its centrality in the foundations of electronic density functional theory. A basic question is whether directional derivatives of FL at an ensemble-V-representable density are given by (minus) the potential. A widely accepted purported proof that FL is Gâteaux differentiable at EV-representable densities would say, ?yes.? But that proof is fallacious, as shown here. FL is not Gâteaux differentiable in the normal sense, nor is it continuous. By means of a constructive approach, however, we are able to show that the derivative of FL at an EV-representable density ?0 in the direction of ?1 is given by the potential if ?0 and ?1 are everywhere strictly greater than zero, and they and the ground state wave function have square integrable derivatives through second order.

  14. Collimated fast electron beam generation in critical density plasma

    SciTech Connect

    Iwawaki, T. Habara, H.; Morita, K.; Tanaka, K. A.; Baton, S.; Fuchs, J.; Chen, S.; Nakatsutsumi, M.; Rousseaux, C.; Filippi, F.; Nazarov, W.

    2014-11-15

    Significantly collimated fast electron beam with a divergence angle 10° (FWHM) is observed when an ultra-intense laser pulse (I = 10{sup 14 }W/cm{sup 2}, 300 fs) irradiates a uniform critical density plasma. The uniform plasma is created through the ionization of an ultra-low density (5 mg/c.c.) plastic foam by X-ray burst from the interaction of intense laser (I = 10{sup 14 }W/cm{sup 2}, 600 ps) with a thin Cu foil. 2D Particle-In-Cell (PIC) simulation well reproduces the collimated electron beam with a strong magnetic field in the region of the laser pulse propagation. To understand the physical mechanism of the collimation, we calculate energetic electron motion in the magnetic field obtained from the 2D PIC simulation. As the results, the strong magnetic field (300 MG) collimates electrons with energy over a few MeV. This collimation mechanism may attract attention in many applications such as electron acceleration, electron microscope and fast ignition of laser fusion.

  15. The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

    SciTech Connect

    Wills, John M; Mattsson, Ann E

    2012-06-06

    Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

  16. TH-A-BRF-01: A Probabilistic Bayesian Approach to Derive Electron Density From MRI for Radiation Therapy Treatment Planning

    SciTech Connect

    Gudur, M; Hara, W; Wang, L; Xing, L; Li, R

    2014-06-15

    Purpose: MRI significantly improves the accuracy and reliability of target delineation for patient simulation and treatment planning in radiation therapy, due to its superior soft tissue contrast as compared to CT. An MRI based simulation will reduce cost and simplify clinical workflow with zero ionizing radiation. However, MRI lacks the key electron density information. The purpose of this work is to develop a reliable method to derive electron density from MRI. Methods: We adopt a probabilistic Bayesian approach for electron density mapping based on T1-weighted head MRI. For each voxel, we compute conditional probability of electron densities given its: (1) T1 intensity and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of test patient and atlas. Intensity and geometry information are combined into a unifying posterior probability density function whose mean gives the electron density. Mean absolute HU error between the estimated and true CT, as well as ROC's for bone detection (HU>200) were calculated for 8 patients. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). Results: The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 132, compared with 139 for deformable registration (p=10{sup −3}), 371 for the intensity approach (p=10{sup −5}) and 282 without density correction (p=2×10{sup −4}). For 90% sensitivity in bone detection, the proposed method had a specificity of 85% and that for deformable registration, intensity and without density correction are 80%, 24% and 10% respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection from MRI of the head with highly heterogeneous regions. This paves the way for accurate dose calculation and generating reference images for patient setup in MRI-based treatment

  17. Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

    PubMed

    Jiang, Bin; Guo, Hua

    2016-08-01

    In search for an accurate description of the dissociative chemisorption of water on the Ni(111) surface, we report a new nine-dimensional potential energy surface (PES) based on a large number of density functional theory points using the RPBE functional. Seven-dimensional quantum dynamical calculations have been carried out on the RPBE PES, followed by site averaging and lattice effect corrections, yielding sticking probabilities that are compared with both the previous theoretical results based on a PW91 PES and experiment. It is shown that the RPBE functional increases the reaction barrier, but has otherwise a minor impact on the PES topography. Better agreement with experimental results is obtained with the new PES, but the agreement is still not quantitative. Possible sources of the remaining discrepancies are discussed. PMID:27436348

  18. Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.

    PubMed

    Waldrop, Jonathan M; Song, Bo; Patkowski, Konrad; Wang, Xiaopo

    2015-05-28

    A new highly accurate potential energy curve for the krypton dimer was constructed using coupled-cluster calculations up to the singles, doubles, triples, and perturbative quadruples level, including corrections for core-core and core-valence correlation and for relativistic effects. The ab initio data points were fitted to an analytic potential which was used to compute the most important transport properties of the krypton gas. The viscosity, thermal conductivity, self-diffusion coefficient, and thermal diffusion factor were calculated by the kinetic theory at low density and temperatures from 116 to 5000 K. The comparisons with literature experimental data as well as with values from other pair potentials indicate that our new potential is superior to all previous ones. The transport property values computed in this work are recommended as standard values over the complete temperature range. PMID:26026447

  19. Crucial test for covariant density functional theory with new and accurate mass measurements from Sn to Pa

    NASA Astrophysics Data System (ADS)

    Zhao, P. W.; Song, L. S.; Sun, B.; Geissel, H.; Meng, J.

    2012-12-01

    The covariant density functional theory with the point-coupling interaction PC-PK1 is compared with new and accurate experimental masses in the element range from 50 to 91. The experimental data are from a mass measurement performed with the storage ring mass spectrometry at Gesellschaft für Schwerionenforschung (GSI) [Chen , Nucl. Phys. ANUPABL0375-947410.1016/j.nuclphysa.2012.03.002 882, 71 (2012)]. Although the microscopic theory contains only 11 parameters, it agrees well with the experimental data. The comparison is characterized by a rms deviation of 0.859 MeV. For even-even nuclei, the theory agrees within about 600 keV. Larger deviations are observed in this comparison for the odd-A and odd-odd nuclei. Improvements and possible reasons for the deviations are discussed in this contribution as well.

  20. C library for topological study of the electronic charge density.

    PubMed

    Vega, David; Aray, Yosslen; Rodríguez, Jesús

    2012-12-01

    The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. PMID:22865338

  1. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods.

    PubMed

    Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa

    2016-02-01

    The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609

  2. Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations.

    PubMed

    Meek, Garrett A; Levine, Benjamin G

    2014-07-01

    Spikes in the time-derivative coupling (TDC) near surface crossings make the accurate integration of the time-dependent Schrödinger equation in nonadiabatic molecular dynamics simulations a challenge. To address this issue, we present an approximation to the TDC based on a norm-preserving interpolation (NPI) of the adiabatic electronic wave functions within each time step. We apply NPI and two other schemes for computing the TDC in numerical simulations of the Landau-Zener model, comparing the simulated transfer probabilities to the exact solution. Though NPI does not require the analytical calculation of nonadiabatic coupling matrix elements, it consistently yields unsigned population transfer probability errors of ∼0.001, whereas analytical calculation of the TDC yields errors of 0.0-1.0 depending on the time step, the offset of the maximum in the TDC from the beginning of the time step, and the coupling strength. The approximation of Hammes-Schiffer and Tully yields errors intermediate between NPI and the analytical scheme. PMID:26279558

  3. Nearly degenerate electron distributions and superluminal radiation densities

    NASA Astrophysics Data System (ADS)

    Tomaschitz, Roman

    2010-02-01

    Polylogarithmic fugacity expansions of the partition function, the caloric and thermal equations of state, and the specific heat of fermionic power-law distributions are derived in the nearly degenerate low-temperature/high-density quantum regime. The spectral functions of an ultra-relativistic electron plasma are obtained by averaging the tachyonic radiation densities of inertial electrons with Fermi power-laws, whose entropy is shown to be extensive and stable. The averaged radiation densities are put to test by performing tachyonic cascade fits to the γ-ray spectrum of the TeV blazar Markarian 421 in a low and high emission state. Estimates of the thermal electron plasma in this active galactic nucleus are extracted from the spectral fits, such as temperature, number count, and internal energy. The tachyonic cascades reproduce the quiescent as well as a burst spectrum of the blazar obtained with imaging atmospheric Cherenkov detectors. Double-logarithmic plots of the differential tachyon flux exhibit intrinsic spectral curvature, caused by the Boltzmann factor of the electron gas.

  4. Statistical quality indicators for electron-density maps

    PubMed Central

    Tickle, Ian J.

    2012-01-01

    The commonly used validation metrics for the local agreement of a structure model with the observed electron density, namely the real-space R (RSR) and the real-space correlation coefficient (RSCC), are reviewed. It is argued that the primary goal of all validation techniques is to verify the accuracy of the model, since precision is an inherent property of the crystal and the data. It is demonstrated that the principal weakness of both of the above metrics is their inability to distinguish the accuracy of the model from its precision. Furthermore, neither of these metrics in their usual implementation indicate the statistical significance of the result. The statistical properties of electron-density maps are reviewed and an improved alternative likelihood-based metric is suggested. This leads naturally to a χ2 significance test of the difference density using the real-space difference density Z score (RSZD). This is a metric purely of the local model accuracy, as required for effective model validation and structure optimization by practising crystallographers prior to submission of a structure model to the PDB. A new real-space observed density Z score (RSZO) is also proposed; this is a metric purely of the model precision, as a substitute for other precision metrics such as the B factor. PMID:22505266

  5. Assisted assignment of ligands corresponding to unknown electron density.

    SciTech Connect

    Binkowski, T. A.; Cuff, M.; Nocek, B.; Chang, C.; Joachimiak, A.; Biosciences Division

    2010-01-03

    A semi-automated computational procedure to assist in the identification of bound ligands from unknown electron density has been developed. The atomic surface surrounding the density blob is compared to a library of three-dimensional ligand binding surfaces extracted from the Protein Data Bank (PDB). Ligands corresponding to surfaces which share physicochemical texture and geometric shape similarities are considered for assignment. The method is benchmarked against a set of well represented ligands from the PDB, in which we show that we can identify the correct ligand based on the corresponding binding surface. Finally, we apply the method during model building and refinement stages from structural genomics targets in which unknown density blobs were discovered. A semi-automated computational method is described which aims to assist crystallographers with assigning the identity of a ligand corresponding to unknown electron density. Using shape and physicochemical similarity assessments between the protein surface surrounding the density and a database of known ligand binding surfaces, a plausible list of candidate ligands are identified for consideration. The method is validated against highly observed ligands from the Protein Data Bank and results are shown from its use in a high-throughput structural genomics pipeline.

  6. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: fundamentals.

    PubMed

    Diestler, D J

    2012-03-22

    The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)), =1/2∫dR[Δ(b) (x;R) - Δ(a) (x;R)] even though the electrons certainly move in response to the movement of the nuclei. This article, the first of a pair, proposes a quantum-mechanical "coupled-channels" (CC) theory that allows the approximate extraction of j(e) from the electronically adiabatic BO wave function . The CC theory is detailed for H(2)(+), in which case j(e) can be resolved into components associated with two channels α (=a,b), each of which corresponds to the "collision" of an "internal" atom α (proton a or b plus electron) with the other nucleus β (proton b or a). The dynamical role of the electron, which accommodates itself instantaneously to the motion of the nuclei, is submerged in effective electronic probability (population) densities, Δ(α), associated with each channel (α). The Δ(α) densities are determined by the (time-independent) BO electronic energy eigenfunction, which depends parametrically on the configuration of the nuclei, the motion of which is governed by the usual BO nuclear Schrödinger equation. Intuitively appealing formal expressions for the electronic flux density are derived for H(2)(+). PMID:22103768

  7. Scanning-electron-microscope image processing for accurate analysis of line-edge and line-width roughness

    NASA Astrophysics Data System (ADS)

    Hiraiwa, Atsushi; Nishida, Akio

    2012-03-01

    The control of line-edge or line-width roughness (LER/LWR) is a challenge especially for future devices that are fabricated using extreme-ultraviolet lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate image processing prior to analyses. In order to achieve this, the authors simulated SEM images using the Monte-Carlo method and detected line edges in experimental and these theoretical images after noise filtering using new imageanalysis software. The validity of these simulation and software was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with the number NPIX,X of averaged pixels but turned to increase for relatively large NPIX,X's. Real LER/LWR, however, remained unaffected. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed the real LER/LWR. As a result, the nominal variance of the real LWR, obtained using simple arithmetic, monotonically decreased with the number NPIX,L of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. var(φ) in this case decreased in an inverse proportion to the square root of NPIX,L according to the statistical mechanism clarified here. In this way, image processing has a marked effect on the LER/LWR analysis and needs to be much more cared and appropriately applied. All the aforementioned results not only constitute a solid basis of but improve previous empirical instructions for accurate analyses. The most important instruction is to avoid the longitudinal averaging and to crosswise average an optimized number of image pixels consulting the equation derived in this

  8. Relative electron density determination using a physics based parameterization of photon interactions in medical DECT.

    PubMed

    van Abbema, Joanne K; van Goethem, Marc-Jan; Greuter, Marcel J W; van der Schaaf, Arjen; Brandenburg, Sytze; van der Graaf, Emiel R

    2015-05-01

    Radiotherapy and particle therapy treatment planning require accurate knowledge of the electron density and elemental composition of the tissues in the beam path to predict the local dose deposition. We describe a method for the analysis of dual energy computed tomography (DECT) images that provides the electron densities and effective atomic numbers of tissues. The CT measurement process is modelled by system weighting functions, which apply an energy dependent weighting to the parameterization of the total cross section for photon interactions with matter. This detailed parameterization is based on the theoretical analysis of Jackson and Hawkes and deviates, at most, 0.3% from the tabulated NIST values for the elements H to Zn. To account for beam hardening in the object as present in the CT image we implemented an iterative process employing a local weighting function, derived from the method proposed by Heismann and Balda. With this method effective atomic numbers between 1 and 30 can be determined. The method has been experimentally validated on a commercially available tissue characterization phantom with 16 inserts made of tissue substitutes and aluminium that has been scanned on a dual source CT system with tube potentials of 100 kV and 140 kV using a clinical scan protocol. Relative electron densities of all tissue substitutes have been determined with accuracy better than 1%. The presented DECT analysis method thus provides high accuracy electron densities and effective atomic numbers for radiotherapy and especially particle therapy treatment planning. PMID:25905890

  9. Relative electron density determination using a physics based parameterization of photon interactions in medical DECT

    NASA Astrophysics Data System (ADS)

    van Abbema, Joanne K.; van Goethem, Marc-Jan; Greuter, Marcel J. W.; van der Schaaf, Arjen; Brandenburg, Sytze; van der Graaf, Emiel R.

    2015-05-01

    Radiotherapy and particle therapy treatment planning require accurate knowledge of the electron density and elemental composition of the tissues in the beam path to predict the local dose deposition. We describe a method for the analysis of dual energy computed tomography (DECT) images that provides the electron densities and effective atomic numbers of tissues. The CT measurement process is modelled by system weighting functions, which apply an energy dependent weighting to the parameterization of the total cross section for photon interactions with matter. This detailed parameterization is based on the theoretical analysis of Jackson and Hawkes and deviates, at most, 0.3% from the tabulated NIST values for the elements H to Zn. To account for beam hardening in the object as present in the CT image we implemented an iterative process employing a local weighting function, derived from the method proposed by Heismann and Balda. With this method effective atomic numbers between 1 and 30 can be determined. The method has been experimentally validated on a commercially available tissue characterization phantom with 16 inserts made of tissue substitutes and aluminium that has been scanned on a dual source CT system with tube potentials of 100 kV and 140 kV using a clinical scan protocol. Relative electron densities of all tissue substitutes have been determined with accuracy better than 1%. The presented DECT analysis method thus provides high accuracy electron densities and effective atomic numbers for radiotherapy and especially particle therapy treatment planning.

  10. YUP.SCX: Coaxing Atomic Models into Medium Resolution Electron Density Maps

    PubMed Central

    Tan, Robert K.-Z.; Devkota, Batsal; Harvey, Stephen C.

    2008-01-01

    The structures of large macromolecular complexes in different functional states can be determined by cryo-electron microscopy, which yields electron density maps of low to intermediate resolutions. The maps can be combined with high-resolution atomic structures of components of the complex, to produce a model for the complex that is more accurate than the formal resolution of the map. To this end, methods have been developed to dock atomic models into density maps rigidly or flexibly, and to refine a docked model so as to optimize the fit of the atomic model into the map. We have developed a new refinement method called YUP.SCX. The electron density map is converted into a component of the potential energy function to which terms for stereochemical restraints and volume exclusion are added. The potential energy function is then minimized (using simulated annealing) to yield a stereochemically-restrained atomic structure that fits into the electron density map optimally. We used this procedure to construct an atomic model of the 70S ribosome in the pre-accommodation state. Although some atoms are displaced by as much as 33 Å, they divide themselves into nearly rigid fragments along natural boundaries with smooth transitions between the fragments. PMID:18572416

  11. F region electron density profile inversion from backscatter ionogram based on international reference ionosphere

    NASA Astrophysics Data System (ADS)

    Zhu, Peng; Zhou, Chen; Zhang, Yuannong; Yang, Guobin; Jiang, Chunhua; Sun, Hengqing; Cui, Xiao

    2015-07-01

    Ionospheric backscatter sounding transmits HF (3-30 MHz) radio wave obliquely into ionosphere and receives echoes backscattered from remote ground. Due to the focusing effect, the echoes form leading edge on the swept frequency backscatter ionogram (BSI). This kind of backscatter ionogram contains plentiful ionospheric information, such as electron density, radio wave propagation modes and maximum usage frequency (MUF). By inversion algorithm, the backscatter ionogram can provide two-dimensional electron density profile (EDP) down range. In this paper, we propose an ionospheric F2 region EDP inversion algorithm. By utilizing the F2 bottomside electron density profile represented by the International Reference Ionosphere (IRI) model and ray tracing techniques, this approach inverts the leading edge of the backscatter ionogram to two dimensional F region EDP. Results of validation experiments demonstrate that the inverted ionospheric EDPs show good agreement with the results of vertical ionosonde and provide reliable information of ionosphere. Thus the proposed inversion algorithm provide an effective and accurate method for achieving large scale and remote ionospheric electron density structure.

  12. Electronic properties of solids excited with intermediate laser power densities

    NASA Astrophysics Data System (ADS)

    Sirotti, Fausto; Tempo Beamline Team

    Intermediate laser power density up to about 100 GW/cm2 is below the surface damage threshold is currently used to induce modification in the physical properties on short time scales. The absorption of a short laser pulse induces non-equilibrium electronic distributions followed by lattice-mediated equilibrium taking place only in the picosecond range. The role of the hot electrons is particularly important in several domains as for example fast magnetization and demagnetization processes, laser induced phase transitions, charge density waves. Angular resolved photoelectron spectroscopy measuring directly energy and momentum of electrons is the most adapted tool to study the electronic excitations at short time scales during and after fast laser excitations. The main technical problem is the space charge created by the pumping laser pulse. I will present angular resolved multiphoton photoemission results obtained with 800 nm laser pulses showing how space charge electrons emitted during fast demagnetization processes can be measured. Unable enter Affiliation: CNRS-SOLEIL Synchrotron L'Orme des Merisiers , Saint Aubin 91192 Gif sur Yvette France.

  13. Accurate and Efficient Calculation of van der Waals Interactions Within Density Functional Theory by Local Atomic Potential Approach

    SciTech Connect

    Sun, Y. Y.; Kim, Y. H.; Lee, K.; Zhang, S. B.

    2008-01-01

    Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.

  14. The variational two-electron reduced-density-matrix method for extended systems

    NASA Astrophysics Data System (ADS)

    Rubin, Nicholas C.

    In this thesis we develop the variational two-electron reduced-density-matrix method for extended systems. Extended systems are represented in two ways: i) lattice models describing the dominant valence electronic structure with periodic boundaries to account for their extended nature and ii) a crystalline-orbital basis built from atomic orbitals using the generalization of molecular orbital theory to polymers. The first part of this thesis (Ch. 3--4) examines the performance of the variational 2-RDM method on lattice systems with tunable electron correlation. The first of these systems is the classic Hubbard model with linear and ladder lattice topologies. Because electron correlation functions, such as charge- and spin-ordering, are linear functions of the 2-RDM, the difference in electronic structure between one- and quasi-one-dimensional systems is accurately characterized. The second model contains only two-body interactions and is unique among typical spin models in that it does not have a mean-field reference wave function. The ground state wave functions from all Hamiltonians in the model have the same 1-electron reduced density matrix; consequently, one-electron theories are largely inapplicable. The superconducting eta-pairing ground states make the model a unique tool for demonstrating the necessary N-representability in highly correlated environments. The second part of this thesis (Ch. 5--6) develops a formalism for modeling materials by solving the full Schrodinger equation. Crystalline-orbital Hartree-Fock provides a set of orbitals and integral tensors for the variational 2-RDM method. We demonstrate that time-reversal symmetry, which is implicitly included in position space electronic structure calculations, must be explicitly included as an N-representability constraint on the 2-RDM when using a momentum space basis. The necessity of these equality constraints is demonstrated by the accurate recovery of the binding energy of two polymers and the

  15. Driving Plasmaspheric Electron Density Simulations During Geomagnetic Storms

    NASA Astrophysics Data System (ADS)

    De Pascuale, S.; Kletzing, C.; Jordanova, V.; Goldstein, J.; Wygant, J. R.; Thaller, S. A.

    2015-12-01

    We test global convection electric field models driving plasmaspheric electron density simulations (RAM-CPL) during geomagnetic storms with in situ measurements provided by the Van Allen Probes (RBSP). RAM-CPL is the cold plasma component of the ring-current atmosphere interactions suite (RAM-SCB) and describes the evolution of plasma density in the magnetic equatorial plane near Earth. Geomagnetic events observed by the RBSP satellites in different magnetic local time (MLT) sectors enable a comparison of local asymmetries in the input electric field and output densities of these simulations. Using a fluid MHD approach, RAM-CPL reproduces core plasmaspheric densities (L<4) to less than 1 order of magnitude difference. Approximately 80% of plasmapause crossings, defined by a low-density threshold, are reproduced to within a mean radial difference of 0.6 L. RAM-CPL, in conjunction with a best-fit driver, can be used in other studies as an asset to predict density conditions in locations distant from RBSP orbits of interest.

  16. Excess electrons in ice: a density functional theory study.

    PubMed

    Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

    2014-02-21

    We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals. PMID:24401958

  17. Electron density fluctuations in a disturbed ionospheric environment

    NASA Astrophysics Data System (ADS)

    Huba, J. D.; Ganguli, G.

    1988-01-01

    Electron density fluctuations in the earth's ionosphere can adversely affect SDIO systems which involve electromagnetic wave propagation, e.g., laser beams. This is particularly true for severely disturbed ionospheric conditions produced by high-altitude nuclear explosions (HANEs). This paper briefly describes, in general terms, the HANE environment and the various plasma instabilities which could generate small-scale electron density irregularities. As an example, an analysis of a single instability, the lower-hybrid-drift instability, which is likely to be excited in the ionosphere following a high altitude burst. Both the linear and nonlinear behavior of this instability are discussed. It is shown how these results can be applied to potential SDIO laser systems in a HANE environment.

  18. Spherical-Harmonic Decomposition for Molecular Recognition in Electron-Density Maps

    PubMed Central

    DiMaio, Frank P.; Soni, Ameet B.; Phillips, George N.; Shavlik, Jude W.

    2008-01-01

    An important problem in high-throughput protein crystallography is constructing a protein model from an electron-density map. DiMaio et al. (2006) describe an automated approach to this otherwise time-consuming process. One important step involves searching the density map for many small protein fragments, or templates. The previous approach uses Fourier convolution to quickly compare some rotation of the template to the entire density map. We propose to instead use the spherical-harmonic decomposition of the template and of some region in the density map. In this new framework, we are able to eliminate areas of the map from the search process if they are unlikely to match to any templates. We design several “first-pass filters” for this elimination task, including one filter which uses a set of rotation-invariant descriptors (derived from the spherical-harmonic decomposition) of a sphere of density to train an accurate classifier. We show our new template-matching method improves accuracy and reduces running time, compared to our previous approach. Protein models constructed using this matching also show significant accuracy improvement. We extend our method to produce a structural-homology detection algorithm that, due to its use of electron-density maps, is more sensitive than sequence-only methods. PMID:19517990

  19. New Data on the Topside Electron Density Distribution

    NASA Technical Reports Server (NTRS)

    Huang, Xue-Qin; Reinisch, Bodo; Bilitza, Dieter; Benson, Robert F.

    2001-01-01

    The existing uncertainties about the electron density profiles in the topside ionosphere, i.e., in the height region from hmF2 to approx. 2000 km, require the search for new data sources. The ISIS and Alouette topside sounder satellites from the sixties to the eighties recorded millions of ionograms and most were not analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. As of November 2001 about 350,000 ionograms have been digitized from the original 7-track analog tapes. These data are available in binary and CDF format from the anonymous ftp site of the National Space Science Data Center. A search site and browse capabilities on CDAWeb assist the scientific usage of these data. All information and access links can be found at http://nssdc.gsfc.nasa.gov/space/isis/isis-status.html. This paper describes the ISIS data restoration effort and shows how the digital ionograms are automatically processed into electron density profiles from satellite orbit altitude (1400 km for ISIS-2) down to the F peak. Because of the large volume of data an automated processing algorithm is imperative. The automatic topside ionogram scaler with true height algorithm TOPIST software developed for this task is successfully scaling approx.70 % of the ionograms. An 'editing process' is available to manually scale the more difficult ionograms. The automated processing of the digitized ISIS ionograms is now underway, producing a much-needed database of topside electron density profiles for ionospheric modeling covering more than one solar cycle. The ISIS data restoration efforts are supported through NASA's Applied Systems and Information Research Program.

  20. Plasma actuator electron density measurement using microwave perturbation method

    SciTech Connect

    Mirhosseini, Farid; Colpitts, Bruce

    2014-07-21

    A cylindrical dielectric barrier discharge plasma under five different pressures is generated in an evacuated glass tube. This plasma volume is located at the center of a rectangular copper waveguide cavity, where the electric field is maximum for the first mode and the magnetic field is very close to zero. The microwave perturbation method is used to measure electron density and plasma frequency for these five pressures. Simulations by a commercial microwave simulator are comparable to the experimental results.

  1. User's Guide: An Enhanced Modified Faraday Cup for the Profiling of the Power Density Distribution in Electron Beams

    SciTech Connect

    Elmer, J W; Teruya, A T; Palmer, T A

    2002-06-01

    This handbook describes the assembly and operation of an enhanced Modified Faraday Cup (MFC) diagnostic device for measuring the power density distribution of high power electron beams used for welding. The most recent version of this diagnostic device, [1] Version 2.0, contains modifications to the hardware components of previous MFC designs.[2] These modifications allow for more complete capture of the electrons and better electrical grounding, thus improving the quality of the acquired data and enabling a more accurate computed tomographic (CT) reconstruction [3,4] of the power density distribution of the electron beam to be performed. [ 5-9

  2. Fe XXI as an electron density diagnostic in solar flares

    NASA Technical Reports Server (NTRS)

    Mason, H. E.; Doschek, G. A.; Feldman, U.; Bhatia, A. K.

    1979-01-01

    Atomic data have been calculated for Fe XXI, and the theoretical intensity ratios for many transitions are tabulated. Fe XXI lines in wavelength regions 1-25 A, 90-200 A, and 300-2500 A are discussed with reference to presently available solar and laboratory spectra. It is found that Fe XXI is an excellent density diagnostic for solar-flare and tokamak plasmas, when densities are in the range from 10 to the 11th to 10 to the 15th per cu cm. The theoretical calculations are applied to flare spectra obtained from OSO 5, and an electron density of less than 10 to the 13th per cu cm is deduced for a temperature of 10,000,000 K. The results are somewhat ambiguous in several cases because of the limited spectral and temporal resolution of these earlier spectrometers. However, the calculations will be important for forthcoming solar projects, such as the Solar Maximum Mission.

  3. Weather Effects on the D-region Electron Density

    NASA Astrophysics Data System (ADS)

    Eccles, V.; Rice, D.; Sojka, J. J.; Hunsucker, R. D.; Raitt, W. J.

    2009-05-01

    Studies of D-region ionization are complicated by the low electron densities and the altitude range involved. The D-region bottom-side densities are less than 100 cm-3 and the D-region altitudes are inaccessible to most in-situ measurements. Available methods, such as sounding rockets and incoherent scatter radar, can provide detailed profiles for specific times and locations, but mesoscale characterization of D-region weather effects is difficult to obtain. Specifically the horizontal structuring of these densities and to which drivers they are most sensitive is unclear. The response of the D-region to solar inputs, background radiation sources, and wind transport from high latitudes needs to be better understood to improve both our understanding and modeling efforts. The Agile beacon monitor network measures signal strength from radio beacons from three important frequency ranges. The measurements in three frequency ranges, VLF (3-30kHz), LF (30-300 kHz), and HF (0.3-30 MHz), cooperatively help define the D region more precisely. The daytime D-region is perhaps best known for absorption of frequencies below 30 MHz. Measurements of radio signal absorption are useful in describing the D-region response to solar flares and the winter absorption anomaly. Description of the D- region bottom-side and nighttime D-region density requires a different methodology. VLF and LF propagation analysis is sensitive to densities in the 0.1 to 10 cm-3 range. Networks of receivers over these frequency ranges provide an approach for observing the horizontal spatial distribution of the lower D-region density. The D-region electron densities may be inferred by interpreting signal levels at VLF, LF, and HF using D-region models and propagation analysis. This paper describes how the model electron density profiles are modified to include weather effects. Variations are observed in day and night data even during the quietest solar conditions; some variations are consistent with

  4. Simulations of Electron Density Perturbations in a Gas Discharge

    NASA Astrophysics Data System (ADS)

    Caplinger, James; Sotnikov, Vladimir; Main, Daniel

    2015-11-01

    Beginning with the idealized case of the Pierce diode, a series of particle-in-cell (PIC) simulations are conducted in order to characterize density perturbations in a laboratory gas discharge. This work is conducted to support future experimental investigations into electromagnetic scattering off of electron density perturbations excited by plasma flows. As a first step, 2D PIC simulations were conducted for the Pierce diode case, which is a simple model that exploits instabilities of a monochromatic electron beam between two grounded electrodes. These results were compared to the standard analytical solution. Departing from this idealized case we will include in the simulations electron-neutral collisions, particle creation from ionization, as well as an electric field generated by biased electrodes. A parameter study of electric field strength and collision frequency will be performed for values approaching the Pierce diode as well as extending to cases of expected laboratory parameters. If we can extract physical density spectra from simulations with parameters approaching experimental values, it may be possible to analyze electromagnetic scattering characteristics.

  5. Cutoff probe using Fourier analysis for electron density measurement

    NASA Astrophysics Data System (ADS)

    Na, Byung-Keun; You, Kwang-Ho; Kim, Dae-Woong; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung

    2012-01-01

    This paper proposes a new method for cutoff probe using a nanosecond impulse generator and an oscilloscope, instead of a network analyzer. The nanosecond impulse generator supplies a radiating signal of broadband frequency spectrum simultaneously without frequency sweeping, while frequency sweeping method is used by a network analyzer in a previous method. The transmission spectrum (S21) was obtained through a Fourier analysis of the transmitted impulse signal detected by the oscilloscope and was used to measure the electron density. The results showed that the transmission frequency spectrum and the electron density obtained with a new method are very close to those obtained with a previous method using a network analyzer. And also, only 15 ns long signal was necessary for spectrum reconstruction. These results were also compared to the Langmuir probe's measurements with satisfactory results. This method is expected to provide not only fast measurement of absolute electron density, but also function in other diagnostic situations where a network analyzer would be used (a hairpin probe and an impedance probe) by replacing the network analyzer with a nanosecond impulse generator and an oscilloscope.

  6. An Overview of Ionospheric Electron Density Variations over Istanbul

    NASA Astrophysics Data System (ADS)

    Kaymaz, Zerefsan; Türk Katircioglu, Filiz; Ceren Moral, Aysegul; Emine Ceren Kalafatoglu Eyiguler, R. A..; Zabotin, Nikolai

    2016-07-01

    This study will present the temporal variations in electron density measured in Istanbul (42, 29) using Dynasonde observations. Dynasonde is a type of ionosonde that can measure the dynamics of the ionosphere. Istanbul Dynasonde was established in October 2012 and collecting data since then. The NeXtYZ software have been used to convert ionospheric signals into ionospheric data. In this study, among 72 outputs of ionospheric parameters, electron density, and critical frequency for F2 layer, and TEC have been studied to reveal the ionospheric variations over Istanbul. Statistics for seasonal, monthly and daily variations were obtained by scanning thorough about two years of ionograms. Four types of temporal variability were determined depending on the season and the time of the day. Gravity waves were detected very clearly in the ionograms at this mid-latitude station. In addition, magnetic substorm signatures on the electron density are clearly noticeable and are seen both positive and negative phases. In this talk we will give an overview of the results based on the first two years of the Dynasonde operation in Istanbul.

  7. Total electron content and F-region electron density distribution near the magnetic equator in India

    NASA Technical Reports Server (NTRS)

    Rastogi, R. G.; Sethia, G.; Chandra, H.; Deshpande, M. R.; Davies, K.; Murthy, B. S.

    1979-01-01

    Total electron content derived from the group delay measurements of ATS-6 radio beacons received at Ootacamund (India) are compared with the electron-density vs height distributions derived from the ionosonde data of the nearby station Kodaikanal. The daily variation of equivalent vertical total electron content does not show the midday bite out which is so prominently present in the corresponding daily variation of the maximum F-region electron density. The topside electron content continues to increase from sunrise to a maximum value around 1500 LT, while the bottomside electron content reaches a maximum value around 0500 LT. Daily variations of these as well as other parameters, e.g. the vertical slab thickness, the bottomside semi-thickness, the height of the F2 peak have been also studied for a geomagnetically quiet and a disturbed day.

  8. Edge Stabilized Ribbon (ESR); Stress, Dislocation Density and Electronic Performance

    NASA Technical Reports Server (NTRS)

    Sachs, E. M.

    1984-01-01

    The edge stabilized ribbon (ESR) silicon ribbon was grown in widths of 1, 2.2 and 4.0 inches at speeds ranging from .6 to 7 in/min, which result in ribbon thicknesses of 5 to 400 microns. One of the primary problems remaining in ESR growth is that of thermally induced mechanical stresses. This problem is manifested as ribbon with a high degree of residual stress or as ribbon with buckled ribbon. Thermal stresses result in a high dislocation density in the grown material, resulting in compromised electronic performance. Improvements in ribbon flatness were accomplished by modification of the ribbon cooling profile. Ribbon flatness and other experimental observations of ESR ribbon are discussed. Laser scanner measurements show a good correlation between diffusion length and dislocation density which indicates that the high dislocation densities are the primary cause of the poor current performance of ESR materials. Dislocation densities were reduced and improved electronic performance resulted. Laser scanner data on new and old material are presented.

  9. New Accurate Oscillator Strengths and Electron Excitation Collision Strengths for N1

    NASA Technical Reports Server (NTRS)

    Tayal, S. S.

    2006-01-01

    The nonorthogonal orbitals technique in a multiconfiguration Hartree-Fock approach is used to calculate oscillator strengths and transition probabilities of N(I) lines. The relativistic effects are allowed by means of Breit-Pauli operators. The length and velocity forms of oscillator strengths show good agreement for most transitions. The B-spline R-matrix with pseudostates approach has been used to calculate electron excitation collision strengths and rates. The nonorthogonal orbitals are used for an accurate description of both target wave functions and the R-matrix basis functions. The 24 spectroscopic bound and autoionizing states together with 15 pseudostates are included in the close-coupling expansion. The collision strengths for transitions between fine-structure levels are calculated by transforming the LS-coupled K-matrices to K-matrices in an intermediate coupling scheme. Thermally averaged collision strengths have been determined by integrating collision strength over a Maxwellian distribution of electron energies over a temperature range suitable for the modeling of astrophysical plasmas. The oscillator strengths and thermally averaged collision strengths are presented for transitions between the fine-structure levels of the 2s(sup 2)p(sup 3) (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0), 2s2p(sup 4) (sup 4)P, 2s(sup 2)2p(sup 2)3s (sup 4)P, and (sup 2)P terms and from these levels to the levels of the 2s(sup 2)2p(sup 2)3p (sup 2)S(sup 0), (sup 4)D(sup 0), (sup 4)P(sup 0), (sup 4)S(sup 0), (sup 2)D(sup 0), (sup 2)P(sup 0),2s(sup 2)2p(sup 2)3s(sup 2)D, 2s(sup 2)2p(sup 2)4s(sup 4)P, (sup 2)P, 2s(sup 2)2p(sup 2)3d(sup 2)P, (sup 4)F,(sup 2)F,(sup 4)P, (sup 4)D, and (sup 2)D terms. Thermally averaged collision strengths are tabulated over a temperature range from 500 to 50,000 K.

  10. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules.

    PubMed

    Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa

    2016-05-10

    Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3. PMID:27058733

  11. A study of density measurements in hypersonic helium tunnels using an electron beam fluorescence technique

    NASA Technical Reports Server (NTRS)

    Honaker, W. C.; Hunter, W. W., Jr.; Woods, W. C.

    1979-01-01

    A series of experiments have been conducted at Langley Research Center to determine the feasibility of using electron-beam fluorescence to measure the free-stream static density of gaseous helium flow over a wide range of conditions. These experiments were conducted in the Langley hypersonic helium tunnel facility and its 3-inch prototype. Measurements were made for a range of stagnation pressures and temperatures and produced free-stream number densities of 1.53 x 10 to the 23rd to 1.25 x 10 to the 24th molecules/cu m and static temperatures from 2 K to 80 K. The results showed the collision quenching cross section to be 4.4 x 10 to the -15th sq cm at 1 K and to have a weak temperature dependence of T to the 1/6. With knowledge of these two values, the free-stream number density can be measured quite accurately.

  12. Electron density power spectrum in the local interstellar medium

    NASA Technical Reports Server (NTRS)

    Armstrong, J. W.; Rickett, B. J.; Spangler, S. R.

    1995-01-01

    Interstellar scintillation (ISS), fluctuations in the amplitude and phase of radio waves caused by scattering in the interstellar medium, is important as a diagnostic of interstellar plasma turbulence. ISS is also of interest because it is noise for other radio astronomical observations. The unifying concern is the power spectrum of the interstellar electron density. Here we use ISS observations through the nearby (less than or approximately =1 kpc) (ISM) to estimate the spectrum. From measurements of angular broadening of pulsars and extragalactic sources, decorrelation bandwidth of pulsars, refractive steering of features in pulsar dynamic spectra, dispersion measured fluctuations of pulsars, and refractive scintillation index measurements, we construct a composite structure function that is approximately power law over 2 x 10(exp 6) m less than scale less than 10(exp 13) m. The data are consistent with the structure function having a logarithmic slope versus baseline less than 2; thus there is a meaningful connection between scales in the radiowave fluctuation field and the scales in the electron density field causing the scattering. The data give an upper limit to the inner scale, l(sub o) less than or approximately 10(exp 8) m and are consistent with much smaller values. We construct a composite electron density spectrum that is approximately power law over at least the approximately = 5 decade wavenumber range 10(exp -13)/m less than wavenumber less than 10(exp -8)/m and that may extend to higher wavenumbers. The average spectral index of electron density over this wavenumber range is approximately = 3.7, very close to the value expected for a Kolmogorov process. The outer scale size, L(sub o), must be greater than or approximately = 10(exp 13) m (determined from dispersion measure fluctuations). When the ISS data are combined with measurements of differential Faraday rotation angle, and gradients in the average electron density, constraints can be put on the

  13. Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions

    NASA Astrophysics Data System (ADS)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc

    2015-09-01

    Many techniques have been developed in the past in order to compute positron lifetimes in materials from first principles. However, there is still a lack of a fast and accurate self-consistent scheme that could handle accurately the forces acting on the ions induced by the presence of the positron. We will show in this paper that we have reached this goal by developing the two-component density functional theory within the projector augmented-wave (PAW) method in the open-source code abinit. This tool offers the accuracy of the all-electron methods with the computational efficiency of the plane-wave ones. We can thus deal with supercells that contain few hundreds to thousands of atoms to study point defects as well as more extended defects clusters. Moreover, using the PAW basis set allows us to use techniques able to, for instance, treat strongly correlated systems or spin-orbit coupling, which are necessary to study heavy elements, such as the actinides or their compounds.

  14. Kinetic and electron-electron energies for convex sums of ground state densities with degeneracies and fractional electron number

    SciTech Connect

    Levy, Mel E-mail: mlevy@tulane.edu; Anderson, James S. M.; Zadeh, Farnaz Heidar; Ayers, Paul W. E-mail: mlevy@tulane.edu

    2014-05-14

    Properties of exact density functionals provide useful constraints for the development of new approximate functionals. This paper focuses on convex sums of ground-level densities. It is observed that the electronic kinetic energy of a convex sum of degenerate ground-level densities is equal to the convex sum of the kinetic energies of the individual degenerate densities. (The same type of relationship holds also for the electron-electron repulsion energy.) This extends a known property of the Levy-Valone Ensemble Constrained-Search and the Lieb Legendre-Transform refomulations of the Hohenberg-Kohn functional to the individual components of the functional. Moreover, we observe that the kinetic and electron-repulsion results also apply to densities with fractional electron number (even if there are no degeneracies), and we close with an analogous point-wise property involving the external potential. Examples where different degenerate states have different kinetic energy and electron-nuclear attraction energy are given; consequently, individual components of the ground state electronic energy can change abruptly when the molecular geometry changes. These discontinuities are predicted to be ubiquitous at conical intersections, complicating the development of universally applicable density-functional approximations.

  15. Observed Variations of O5+ Velocity Distributions with Electron Density

    NASA Astrophysics Data System (ADS)

    Kohl, J. L.; Cranmer, S. R.; Frazin, R. A.; Miralles, M.; Strachan, L.

    2001-05-01

    The Ultraviolet Coronagraph Spectrometer (UVCS) on the SOHO satellite has been used to measure the line profiles of O~VI 103.2 and 103.7 nm versus heliographic height in a variety of coronal holes and streamers during the period from 1996 to 2001. Those observations have been used to derive velocity distributions in the line-of-sight direction, which is typically perpendicular to the apparent magnetic field direction. In the case of polar coronal holes at solar minimum, the electron density is the smallest observed and the most-probable speed is the largest observed reaching values as high as 500 km/s at the largest heights. The O5+ most-probable speed is much larger than the hydrogen speed in those structures. The ratio of O5+ to hydrogen most-probable speeds increases with height. In contrast, the O5+ values are much smaller than those of hydrogen at the base of high-latitude streamers and never reach the hydrogen values at any observed height. The electron density in those structures is much greater than in the solar minimum coronal holes. Other structures have intermediate values of the electron density and O5+ most-probable speeds. In general, the O5+ most-probable speed and its ratio to the hydrogen value seem to decrease with increasing density. This apparent observational correlation may be related to thermalization from higher collision rates or it might be related to the physical process that causes the extreme O5+ perpendicular heating. This work is supported by NASA under Grant NAG5-10093 to the Smithsonian Astrophysical Observatory, by the Italian Space Agency, and by PRODEX (Swiss Contribution).

  16. Equation satisfied by the energy-density functional for electron-electron mutual Coulomb repulsion

    SciTech Connect

    Joubert, Daniel P.

    2011-10-15

    It is shown that the electron-electron mutual Coulomb repulsion energy-density functional V{sub ee}{sup {gamma}}[{rho}] satisfies the equationV{sub ee}{sup {gamma}}[{rho}{sub N}{sup 1}]-V{sub ee}{sup {gamma}}[{rho}{sub N-1}{sup {gamma}}]={integral}d{sup 3}r({delta}V{sub ee}{sup {gamma}}[{rho}{sub N}{sup 1}]/{delta}{rho}{sub N}{sup 1}(r))[{rho}{sub N}{sup 1}(r)-{rho}{sub N-1}{sup {gamma}}(r)], where {rho}{sub N}{sup 1}(r) and {rho}{sub N-1}{sup {gamma}}(r) are N-electron and (N-1)-electron densities determined from the same adiabatic scaled external potential of the N-electron system at coupling strength {gamma}.

  17. Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets.

    PubMed

    Dos Santos, Leonardo H R; Lanza, Arianna; Barton, Alyssa M; Brambleby, Jamie; Blackmore, William J A; Goddard, Paul A; Xiao, Fan; Williams, Robert C; Lancaster, Tom; Pratt, Francis L; Blundell, Stephen J; Singleton, John; Manson, Jamie L; Macchi, Piero

    2016-02-24

    The accurate electron density distribution and magnetic properties of two metal-organic polymeric magnets, the quasi-one-dimensional (1D) Cu(pyz)(NO3)2 and the quasi-two-dimensional (2D) [Cu(pyz)2(NO3)]NO3·H2O, have been investigated by high-resolution single-crystal X-ray diffraction and density functional theory calculations on the whole periodic systems and on selected fragments. Topological analyses, based on quantum theory of atoms in molecules, enabled the characterization of possible magnetic exchange pathways and the establishment of relationships between the electron (charge and spin) densities and the exchange-coupling constants. In both compounds, the experimentally observed antiferromagnetic coupling can be quantitatively explained by the Cu-Cu superexchange pathway mediated by the pyrazine bridging ligands, via a σ-type interaction. From topological analyses of experimental charge-density data, we show for the first time that the pyrazine tilt angle does not play a role in determining the strength of the magnetic interaction. Taken in combination with molecular orbital analysis and spin density calculations, we find a synergistic relationship between spin delocalization and spin polarization mechanisms and that both determine the bulk magnetic behavior of these Cu(II)-pyz coordination polymers. PMID:26811927

  18. Electron Densities and Alkali Atoms in Exoplanet Atmospheres

    NASA Astrophysics Data System (ADS)

    Lavvas, P.; Koskinen, T.; Yelle, R. V.

    2014-11-01

    We describe a detailed study on the properties of alkali atoms in extrasolar giant planets, and specifically focus on their role in generating the atmospheric free electron densities, as well as their impact on the transit depth observations. We focus our study on the case of HD 209458b, and we show that photoionization produces a large electron density in the middle atmosphere that is about two orders of magnitude larger than the density anticipated from thermal ionization. Our purely photochemical calculations, though, result in a much larger transit depth for K than observed for this planet. This result does not change even if the roles of molecular chemistry and excited state chemistry are considered for the alkali atoms. In contrast, the model results for the case of exoplanet XO-2b are in good agreement with the available observations. Given these results we discuss other possible scenarios, such as changes in the elemental abundances, changes in the temperature profiles, and the possible presence of clouds, which could potentially explain the observed HD 209458b alkali properties. We find that most of these scenarios cannot explain the observations, with the exception of a heterogeneous source (i.e., clouds or aerosols) under specific conditions, but we also note the discrepancies among the available observations.

  19. Electron densities and alkali atoms in exoplanet atmospheres

    SciTech Connect

    Lavvas, P.; Koskinen, T.; Yelle, R. V.

    2014-11-20

    We describe a detailed study on the properties of alkali atoms in extrasolar giant planets, and specifically focus on their role in generating the atmospheric free electron densities, as well as their impact on the transit depth observations. We focus our study on the case of HD 209458b, and we show that photoionization produces a large electron density in the middle atmosphere that is about two orders of magnitude larger than the density anticipated from thermal ionization. Our purely photochemical calculations, though, result in a much larger transit depth for K than observed for this planet. This result does not change even if the roles of molecular chemistry and excited state chemistry are considered for the alkali atoms. In contrast, the model results for the case of exoplanet XO-2b are in good agreement with the available observations. Given these results we discuss other possible scenarios, such as changes in the elemental abundances, changes in the temperature profiles, and the possible presence of clouds, which could potentially explain the observed HD 209458b alkali properties. We find that most of these scenarios cannot explain the observations, with the exception of a heterogeneous source (i.e., clouds or aerosols) under specific conditions, but we also note the discrepancies among the available observations.

  20. D-region electron density and effective recombination coefficients during twilight - experimental data and modelling during solar proton events

    NASA Astrophysics Data System (ADS)

    Osepian, A.; Kirkwood, S.; Dalin, P.; Tereschenko, V.

    2009-10-01

    Accurate measurements of electron density in the lower D-region (below 70 km altitude) are rarely made. This applies both with regard to measurements by ground-based facilities and by sounding rockets, and during both quiet conditions and conditions of energetic electron precipitation. Deep penetration into the atmosphere of high-energy solar proton fluxes (during solar proton events, SPE) produces extra ionisation in the whole D-region, including the lower altitudes, which gives favourable conditions for accurate measurements using ground-based facilities. In this study we show that electron densities measured with two ground-based facilities at almost the same latitude but slightly different longitudes, provide a valuable tool for validation of model computations. The two techniques used are incoherent scatter of radio waves (by the EISCAT 224 MHz radar in Tromsø, Norway, 69.6° N, 19.3° E), and partial reflection of radio-waves (by the 2.8 MHz radar near Murmansk, Russia, 69.0° N, 35.7° E). Both radars give accurate electron density values during SPE, from heights 57-60 km and upward with the EISCAT radar and between 55-70 km with the partial reflection technique. Near noon, there is little difference in the solar zenith angle between the two locations and both methods give approximately the same values of electron density at the overlapping heights. During twilight, when the difference in solar zenith angles increases, electron density values diverge. When both radars are in night conditions (solar zenith angle >99°) electron densities at the overlapping altitudes again become equal. We use the joint measurements to validate model computations of the ionospheric parameters f+, λ, αeff and their variations during solar proton events. These parameters are important characteristics of the lower ionosphere structure which cannot be determined by other methods.

  1. Ionospheric mapping functions based on electron density fields

    NASA Astrophysics Data System (ADS)

    Zus, Florian; Deng, Zhiguo; Heise, Stefan; Wickert, Jens

    2016-04-01

    We developed an ionospheric Mapping Function (MF) for the Global Navigation Satellite System (GNSS) which is based on the electron density field of the International Reference Ionosphere (IRI). The station specific MF utilizes a look-up table which contains a set of ray-traced ionospheric delays. Hence, unlike the simple MFs that are currently in use, the developed MF depends on the time, location, elevation and azimuth angle. Ray-bending is taken into account, which implies that the MF depends on the carrier frequency as well. This frequency dependency of the MF can be readily used to examine higher-order ionospheric effects due to ray-bending. We compare the proposed MF with the so-called single layer model MF and find significant differences in particular around the equatorial anomaly. In so-far as the proposed MF is based on a realistic electron density field (IRI) our comparison shows the potential error of the single-layer model MF in practice. We conclude that the developed MF concept might be valuable in the GNSS Total Electron Content estimation. The frequency dependency of the MF can be used to mitigate higher-order ionospheric effects.

  2. Electron density measurements during the NLC-91 campaign

    NASA Technical Reports Server (NTRS)

    Ulwick, J. C.; Kelley, Michael C.; Alcala, C.

    1994-01-01

    A Super Arcas rocket, MISTI B, containing DC and RF probes, was launched as a part of the PMSE (Polar Mesosphere Summer Echoes) Salvo during the NLC-91 (Noctilucent Cloud) campaign to measure electron density irregularities with high spatial resolution. Measurements of large and small scale structures in the electron density were made on rocket ascent and descent at the altitudes of 86.5 and 88.5 +/- 0.5 km corresponding to the two altitudes of strongest backscatter recorded by the nearby CUPRI (Cornell University Portable Radar Interferometer) radar. Power spectra of the fluctuations shows two different structuring and scattering mechanisms exist at altitudes only 1 km apart. Since the rocket apogee was 89 km, the rocket was in the height range 88.5 +/- 0.5 km for 30 seconds giving an unusual measurement of horizontal structure over a distance of 5.5 km. Using the simultaneous DC and RF probe measurements of electron depletions and sharp gradient in the lower layer, the role of aerosols in creating these depletions and gradients is speculated upon.

  3. Automated Processing of ISIS Topside Ionograms into Electron Density Profiles

    NASA Technical Reports Server (NTRS)

    Reinisch, bodo W.; Huang, Xueqin; Bilitza, Dieter; Hills, H. Kent

    2004-01-01

    Modeling of the topside ionosphere has for the most part relied on just a few years of data from topside sounder satellites. The widely used Bent et al. (1972) model, for example, is based on only 50,000 Alouette 1 profiles. The International Reference Ionosphere (IRI) (Bilitza, 1990, 2001) uses an analytical description of the graphs and tables provided by Bent et al. (1972). The Alouette 1, 2 and ISIS 1, 2 topside sounder satellites of the sixties and seventies were ahead of their times in terms of the sheer volume of data obtained and in terms of the computer and software requirements for data analysis. As a result, only a small percentage of the collected topside ionograms was converted into electron density profiles. Recently, a NASA-funded data restoration project has undertaken and is continuing the process of digitizing the Alouette/ISIS ionograms from the analog 7-track tapes. Our project involves the automated processing of these digital ionograms into electron density profiles. The project accomplished a set of important goals that will have a major impact on understanding and modeling of the topside ionosphere: (1) The TOPside Ionogram Scaling and True height inversion (TOPIST) software was developed for the automated scaling and inversion of topside ionograms. (2) The TOPIST software was applied to the over 300,000 ISIS-2 topside ionograms that had been digitized in the fkamework of a separate AISRP project (PI: R.F. Benson). (3) The new TOPIST-produced database of global electron density profiles for the topside ionosphere were made publicly available through NASA s National Space Science Data Center (NSSDC) ftp archive at . (4) Earlier Alouette 1,2 and ISIS 1, 2 data sets of electron density profiles from manual scaling of selected sets of ionograms were converted fiom a highly-compressed binary format into a user-friendly ASCII format and made publicly available through nssdcftp.gsfc.nasa.gov. The new database for the topside

  4. Electron density and electron temperature measurement in a bi-Maxwellian electron distribution using a derivative method of Langmuir probes

    SciTech Connect

    Choi, Ikjin; Chung, ChinWook; Youn Moon, Se

    2013-08-15

    In plasma diagnostics with a single Langmuir probe, the electron temperature T{sub e} is usually obtained from the slope of the logarithm of the electron current or from the electron energy probability functions of current (I)-voltage (V) curve. Recently, Chen [F. F. Chen, Phys. Plasmas 8, 3029 (2001)] suggested a derivative analysis method to obtain T{sub e} by the ratio between the probe current and the derivative of the probe current at a plasma potential where the ion current becomes zero. Based on this method, electron temperatures and electron densities were measured and compared with those from the electron energy distribution function (EEDF) measurement in Maxwellian and bi-Maxwellian electron distribution conditions. In a bi-Maxwellian electron distribution, we found the electron temperature T{sub e} obtained from the method is always lower than the effective temperatures T{sub eff} derived from EEDFs. The theoretical analysis for this is presented.

  5. Deriving large electron temperatures and small electron densities with the Cassini Langmuir probe at Saturn

    NASA Astrophysics Data System (ADS)

    Garnier, Philippe; Wahlund, Jan-Erik; Holmberg, Mika; Lewis, Geraint; Schippers, Patricia; Rochel Grimald, Sandrine; Gurnett, Donald; Coates, Andrew; Dandouras, Iannis; Waite, Hunter

    2014-05-01

    The Langmuir Probes (LPs) are commonly used to investigate the cold plasma characteristics in planetary ionospheres/magnetospheres. The LPs performances are limited to low temperatures (i.e. below 5-10 eV at Saturn) and large densities (above several particles/cm3). A strong sensitivity of the Cassini LP measurements to energetic electrons (hundreds eV) may however be observed at Saturn in the L Shell range L=6-10 RS. These electrons impact the surface of the probe and generate a detectable current of secondary electrons. We investigate the influence of such electrons on the current-voltage (I-V) characteristics (for negative potentials), and manage to reproduce the observations with a reasonable precision through empirical and theoretical methods. Conversely, the modelling allows us to derive useful information about the energetic electrons from the LP observations : some information about their pitch angle anisotropy (if combined with the data from a single CAPS ELS anode), as well as an estimate of the electron temperature (in the range 100-300 eV) and of the electron density (above 0.1 particles/cm3). This enlarges the LP measurements capabilities when the influence of the energetic electrons is large (essentially near L=6-10 RS at Saturn). We finally show that a significant influence of the energetic electrons (larger than the contribution of thermal ions) is also expected in various plasma environments of the Solar System, such as at Jupiter (i.e near Ganymede, Europa, Callisto and Io), or even at Earth (in the plasmasheet, the magnetosheath or in plasma cavities). Large electron temperatures and small electron densities could potentially be derived in these environments, which may be of interest for Langmuir Probes in the Earth magnetosphere or onboard the future JUICE mission at Jupiter.

  6. Charge density waves in strongly correlated electron systems.

    PubMed

    Chen, Chih-Wei; Choe, Jesse; Morosan, E

    2016-08-01

    Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions. The focus is on emergent phenomena that result as CDWs interact with other charge or spin states, such as magnetism and superconductivity. In addition to reviewing the CDW mechanisms in 1D, 2D, and 3D systems, we pay particular attention to the prevalence of this state in two particular classes of compounds, the high temperature superconductors (cuprates) and the layered transition metal dichalcogenides. The possibilities for quantum criticality resulting from the competition between magnetic fluctuations and electronic instabilities (CDW, unconventional superconductivity) are also discussed. PMID:27376547

  7. The electron density in clouds of turbulent interstellar plasma

    NASA Astrophysics Data System (ADS)

    Pynzar', A. V.

    2016-03-01

    The dependence of the emission measure on the dispersion measure due to the Galactic background has been derived for 120 directions in the Galaxy. This analysis has yielded the mean electron density, effective thickness of the electron layer, and the volume filling factor of the clouds of ionized gas along the line of sight. The pulsar J1745-2900, which lies in a direction close to the direction toward the center of the Galaxy, is located at least 100 pc closer to the observer than the source Sgr A* along the line of sight. The scatter-broadened angular size of J1745-2900 is determined by the turbulent medium in the Sagittarius Arm.

  8. Electron temperature and density probe for small aeronomy satellites.

    PubMed

    Oyama, K-I; Hsu, Y W; Jiang, G S; Chen, W H; Cheng, C Z; Fang, H K; Liu, W T

    2015-08-01

    A compact and low power consumption instrument for measuring the electron density and temperature in the ionosphere has been developed by modifying the previously developed Electron Temperature Probe (ETP). A circuit block which controls frequency of the sinusoidal signal is added to the ETP so that the instrument can measure both T(e) in low frequency mode and N(e) in high frequency mode from the floating potential shift of the electrode. The floating potential shift shows a minimum at the upper hybrid resonance frequency (f(UHR)). The instrument which is named "TeNeP" can be used for tiny satellites which do not have enough conductive surface area for conventional DC Langmuir probe measurements. The instrument also eliminates the serious problems associated with the contamination of satellite surface as well as the sensor electrode. PMID:26329217

  9. Charge density waves in strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Chen, Chih-Wei; Choe, Jesse; Morosan, E.

    2016-08-01

    Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions. The focus is on emergent phenomena that result as CDWs interact with other charge or spin states, such as magnetism and superconductivity. In addition to reviewing the CDW mechanisms in 1D, 2D, and 3D systems, we pay particular attention to the prevalence of this state in two particular classes of compounds, the high temperature superconductors (cuprates) and the layered transition metal dichalcogenides. The possibilities for quantum criticality resulting from the competition between magnetic fluctuations and electronic instabilities (CDW, unconventional superconductivity) are also discussed.

  10. Electron temperature and density probe for small aeronomy satellites

    SciTech Connect

    Oyama, K.-I.; Hsu, Y. W.; Jiang, G. S.; Chen, W. H.; Liu, W. T.; Cheng, C. Z.; Fang, H. K.

    2015-08-15

    A compact and low power consumption instrument for measuring the electron density and temperature in the ionosphere has been developed by modifying the previously developed Electron Temperature Probe (ETP). A circuit block which controls frequency of the sinusoidal signal is added to the ETP so that the instrument can measure both T{sub e} in low frequency mode and N{sub e} in high frequency mode from the floating potential shift of the electrode. The floating potential shift shows a minimum at the upper hybrid resonance frequency (f{sub UHR}). The instrument which is named “TeNeP” can be used for tiny satellites which do not have enough conductive surface area for conventional DC Langmuir probe measurements. The instrument also eliminates the serious problems associated with the contamination of satellite surface as well as the sensor electrode.

  11. Equatorial electron energy and number densities in the Jovian magnetosphere

    NASA Technical Reports Server (NTRS)

    Luthey, J. L.

    1972-01-01

    A synchrotron model with a Maxwellian energy distribution of the form e to the (-E/E sub 0) power is used in a comparison with spatially resolved radio interferometric measurements of the Jovian emission. The observations of the decimeter radiation as a function of equatorial distance at 10.4 and 21 cm wavelength were reduced to source emission/cc of source electrons in each of 16 concentric rings. The peak energies for isotropically distributed electrons exceeded the maximum energy for flat orbiting electrons, and the peaks were generally located from 2.25 to 3 Jupiter radii. Beyond 3 radii, the order of magnitude on number density became a sensitive function of pitch angle distribution. The total equatorial intensities at 75 cm wavelength were computed for (E sub 0)(r) and n(r) at different values of B sub 0. The radiative half life for electrons of initial energy E sub 0 in a dipole field was calculated and found to be nearly constant at one year or less for altitudes at and below the position in peak energy.

  12. The effective density of randomly moving electrons and related characteristics of materials with degenerate electron gas

    SciTech Connect

    Palenskis, V.

    2014-04-15

    Interpretation of the conductivity of metals, of superconductors in the normal state and of semiconductors with highly degenerate electron gas remains a significant issue if consideration is based on the classical statistics. This study is addressed to the characterization of the effective density of randomly moving electrons and to the evaluation of carrier diffusion coefficient, mobility, and other parameters by generalization of the widely published experimental results. The generalized expressions have been derived for various kinetic parameters attributed to the non-degenerate and degenerate electron gas, by analyzing a random motion of the single type carriers in homogeneous materials. The values of the most important kinetic parameters for different metals are also systematized and discussed. It has been proved that Einstein's relation between the diffusion coefficient and the drift mobility of electrons is held for any level of degeneracy if the effective density of randomly moving carriers is properly taken into account.

  13. Communication: Investigation of the electron momentum density distribution of nanodiamonds by electron energy-loss spectroscopy.

    PubMed

    Feng, Zhenbao; Yang, Bing; Lin, Yangming; Su, Dangsheng

    2015-12-01

    The electron momentum distribution of detonation nanodiamonds (DND) was investigated by recording electron energy-loss spectra at large momentum transfer in the transmission electron microscope (TEM), which is known as electron Compton scattering from solid (ECOSS). Compton profile of diamond film obtained by ECOSS was found in good agreement with prior photon experimental measurement and theoretical calculation that for bulk diamond. Compared to the diamond film, the valence Compton profile of DND was found to be narrower, which indicates a more delocalization of the ground-state charge density for the latter. Combining with other TEM characterizations such as high-resolution transmission electron spectroscopy, diffraction, and energy dispersive X-ray spectroscopy measurements, ECOSS was shown to be a great potential technique to study ground-state electronic properties of nanomaterials. PMID:26646862

  14. Communication: Investigation of the electron momentum density distribution of nanodiamonds by electron energy-loss spectroscopy

    SciTech Connect

    Feng, Zhenbao; Yang, Bing; Lin, Yangming; Su, Dangsheng

    2015-12-07

    The electron momentum distribution of detonation nanodiamonds (DND) was investigated by recording electron energy-loss spectra at large momentum transfer in the transmission electron microscope (TEM), which is known as electron Compton scattering from solid (ECOSS). Compton profile of diamond film obtained by ECOSS was found in good agreement with prior photon experimental measurement and theoretical calculation that for bulk diamond. Compared to the diamond film, the valence Compton profile of DND was found to be narrower, which indicates a more delocalization of the ground-state charge density for the latter. Combining with other TEM characterizations such as high-resolution transmission electron spectroscopy, diffraction, and energy dispersive X-ray spectroscopy measurements, ECOSS was shown to be a great potential technique to study ground-state electronic properties of nanomaterials.

  15. Noise filtering of scanning-electron-microscope images for accurate analysis of line-edge and line-width roughness

    NASA Astrophysics Data System (ADS)

    Hiraiwa, Atsushi; Nishida, Akio

    2012-10-01

    The control of line-edge or line-width roughness (LER/LWR) is a challenge, especially for future devices that are fabricated using extreme-ultraviolet (EUV) lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate noise filtering prior to analysis. To achieve this, we simulated the SEM images using a Monte Carlo method, and detected line edges in both experimental and theoretical images after noise filtering using new image-analysis software. The validity of this software and these simulations was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with a number N of averaged pixels, with exceptions when N was relatively large, whereupon the variance increased. The optimal N to minimize var(φ) was formulated based on a statistical mechanism of this change. LER/LWR statistics estimated using the crosswise filtering remained unaffected when N was smaller than the aforementioned optimal value, but monotonically changed when N was larger contrary to expectations. This change was possibly caused by an asymmetric scan-signal profile at edges. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed real LER/LWR. As a result, the nominal variance of real LWR, obtained using simple arithmetic, monotonically decreased with a number N of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. Var(φ) in this case decreased in inverse proportion to the square root of N according to the statistical mechanism clarified here. In this way, the noise filtering has a marked effect on the LER/LWR analysis and needs to be appropriately

  16. Measurement of temperature and electrons density distribution of atmospheric arc plasma by moiré deflectometry technique

    NASA Astrophysics Data System (ADS)

    Salimi Meidanshahi, Fatemeh; Madanipour, Khosro; Shokri, Babak

    2013-04-01

    In the present paper, the refractive index, electron density and temperature distribution of atmospheric arc plasmas are measured by moiré deflectometry. The deflection angle of rays passing through the plasma is obtained by moiré fringe analysis. Then by using inverse Abel transform integral for this axisymmetric plasma, the refractive index distribution is obtained in different points of plasma and environment. Considering the relation between plasma temperature and refractive index, the spatial temperature distribution of the arc plasma is evaluated. Also, in contrast to conventional models to obtain electron number density, in which the refractive index of plasmas is approximately assumed equal to the electron refractive index, a model is used for accurate and absolute measurement of the electron density profile. This technique is especially suitable for measuring axially symmetric plasma parameters.

  17. Measurement of free electron density during photon irradiation

    NASA Astrophysics Data System (ADS)

    Barnett, Frank M.

    To disrupt molecules and therefore make them and their accompanying biological cells inactive, it is generally necessary to create more than one ionization within the molecule. This study is to use an electron linear accelerator to generate high energy photons, which then irradiate macroscopic volumes of animal cells in a measurement enclosure. During irradiation the conductivity of the volume will be measured, and at the end of irradiation, the decay of conductivity will be measured as a function of time. In order to obtain accurate timing of the cessation of radiation, a timing device has been constructed. It will be tested prior to the start of the measurements. The purpose of this study is to establish whether photon irradiation delivered in short, high intensity bursts, would be more effective in destroying malignant cells by producing multiple ionization within molecules of the cell.

  18. An accurate global ab initio potential energy surface for the X {sup 1}A{sup '} electronic state of HOBr

    SciTech Connect

    Peterson, Kirk A

    2000-09-15

    A global, analytical potential energy surface for the ground electronic state of HOBr has been determined using highly correlated multireference configuration interaction wave functions and explicit basis set extrapolations of large correlation consistent basis sets. The ab initio data have been fit to an analytical functional form that accurately includes both the HOBr and HBrO minima, as well as all dissociation asymptotes. Small adjustments to this surface are made based on the limited experimental data available and by indirectly taking into account the effects of spin-orbit coupling on the OH+Br dissociation channel. Vibrational energy levels are calculated variationally for both HOBr and HBrO up to the OH+Br dissociation limit using a truncation/recoupling method. The HOBr isomer is calculated to contain 708 bound vibrational energy levels, while the HBrO minimum lies above the OH+Br dissociation limit but is calculated to have 74 ''quasibound,'' localized eigenstates. Infrared intensities for all of these vibrational transitions are also calculated using MRCI dipole moment functions. The assignment of the HOBr states is complicated by strong stretch-bend resonances even at relatively low energies. In contrast to the HOCl case, these state mixings made it particularly difficult to assign the relatively intense OH overtone bands above v{sub 1}=2. The vibrational density of states of HOBr at the OH+Br dissociation limit is determined to be 0.16 states/cm-1. Comparisons to recent work on HOCl using similar methods are made throughout. (c) 2000 American Institute of Physics.

  19. An Accurate Global Ab Initio Potential Energy Surface for the X(1)A' Electronic State of HOBr

    SciTech Connect

    Peterson, Kirk A.

    1999-12-01

    A global, analytical potential energy surface for the ground electronic state of HOBr has been determined using highly correlated multireference configuration interaction wave functions and explicit basis set extrapolations of large correlation consistent basis sets. The ab initio data have been fit to an analytical functional form that accurately includes both the HOBr and HBrO minima, as well as all dissociation asymptotes. Small adjustments to this surface are made based on the limited experimental data available and by indirectly taking into account the effects of spin-orbit coupling on the OH+Br dissociation channel. Vibrational energy levels are calculated variationally for both HOBr and HBrO up to the OH+Br dissociation limit using a truncation-recoupling method. The HOBr isomer is calculated to contain 708 bound vibrational energy levels, while the HBrO minimum lies above the OH+Br dissociation limit but is calculated to have 74 quasibound, localized eigenstates. Infrared intensities for all of these vibrational transitions are also calculated using MRCI dipole moment functions. The assignment of the HOBr states is complicated by strong stretch-bend resonances even at relatively low energies. In contrast to the HOCl case, these state mixings made it particularly difficult to assign the relatively intense OH overtone bands above v1=2. The vibrational density of states of HOBr at the OH+Br dissociation limit is determined to be 0.16 states/cm-1. Comparisons to recent work on HOCl using similar methods are made throughout.

  20. Atomic accuracy models from 4.5 Å cryo-electron microscopy data with density-guided iterative local refinement

    PubMed Central

    Li, Xueming; Brunner, Matthias J.; Xu, Chunfu; Conticello, Vincent; Egelman, Edward; Marlovits, Thomas; Cheng, Yifan; Baker, David

    2015-01-01

    Direct electron detectors have made it possible to generate electron density maps at near atomic resolution using cryo-electron microscopy single particle reconstructions. Critical current questions include how best to build models into these maps, how high quality a map is required to generate an accurate model, and how to cross-validate models in a system independent way. We describe a modeling approach that integrates Monte Carlo optimization with local density guided moves, Rosetta all-atom refinement, and real space B-factor fitting, yielding accurate models from experimental maps for three different systems with resolutions 4.5 Å or higher. We characterize model accuracy as a function of data quality, and present a model validation statistic that correlates with model accuracy over the three test systems. PMID:25707030

  1. Accurate Analysis and Characterization of Silicon Field Effect Transistor-Based Terahertz Wave Detector with Quasi-Plasma Two-Dimensional Electron Gas.

    PubMed

    Kim, Kwan Sung; Ryu, Min Woo; Lee, Jeong Seop; Kim, Kyung Rok

    2016-05-01

    We report the nonresonant plasmonic terahertz (THz) wave detector based on the silicon (Si) field effect transistor (FET) with a technology computer-aided design (TCAD) platform. The plasma wave behavior has been modeled by a quasi-plasma electron box as a two-dimensional electron gas (2DEG) in the channel of the FET. The incoming alternating current (AC) signal as the THz wave radiation can induce the direct-current (DC) voltage difference between the source and drain, which is called the photoresponse. For accurate analysis of the modulation and propagation of the channel electron density as the plasma wave, we have characterized the quasi-plasma 2DEG model with two key parameters, such as quasi-plasma 2DEG length (I(QP)) and density (N(QP)). By using our normalization method, I(QP) and N(QP) is defined exactly as extracting the average point of the electron density. We also investigate the performance enhancement of the plasmonic terahertz wave detector based on Si FET by scaling down the gate oxide thickness (t(ox)), which is a significant parameter of FET-based plasmonic terahertz detector for the channel electron density modulation. According to scaling down t(ox), the responsivity (R(v)) and noise equivalent power (NEP), which are the important performance metrics of the THz wave detector, have been enhanced. The proposed methodologies will provide the advanced physical analysis and structural design platform for developing the plasmonic terahertz detectors operating in nonresonant regime. PMID:27483817

  2. Interchange Stability at Saturn and the role of electron density

    NASA Astrophysics Data System (ADS)

    Hospodarsky, George; Kennelly, Timothy; Thomsen, Michelle; Persoon, Ann; Gurnett, Donald; Kurth, William

    2015-04-01

    Interchange events, where "injections" of hotter, less dense plasma move inward to return the magnetic flux carried outward by the colder, more dense plasma are common in rapidly rotating magnetospheres. The Cassini spacecraft detects these injections on almost every orbit of Saturn that encounters the inner and middle (<15 Rs) magnetosphere. Significant changes often occur in the number of injection events and the location they are detected (L shell) between inbound and outbound passes on a given Cassini orbit. Furthermore, differences are observed between consecutive orbits for the same local time sampling. Similar variations between inbound and outbound passes, and between orbits have been observed in the electron density values measured by Cassini. We examine the relationship between the observed electron plasma density and characteristics of the injection events as detected by the Cassini Plasma Spectrometer (CAPS) and Magnetospheric Imaging Instrument (MIMI) for a series of near equatorial orbits between L of about 4.5 to 10 with the inbound primarily in the midnight sector and the outbound in the noon sector.

  3. Electron densities inferred from plasma wave spectra obtained by the Waves instrument on Van Allen Probes

    NASA Astrophysics Data System (ADS)

    Kurth, W. S.; De Pascuale, S.; Faden, J. B.; Kletzing, C. A.; Hospodarsky, G. B.; Thaller, S.; Wygant, J. R.

    2015-02-01

    The twin Van Allen Probe spacecraft, launched in August 2012, carry identical scientific payloads. The Electric and Magnetic Field Instrument Suite and Integrated Science suite includes a plasma wave instrument (Waves) that measures three magnetic and three electric components of plasma waves in the frequency range of 10 Hz to 12 kHz using triaxial search coils and the Electric Fields and Waves triaxial electric field sensors. The Waves instrument also measures a single electric field component of waves in the frequency range of 10 to 500 kHz. A primary objective of the higher-frequency measurements is the determination of the electron density ne at the spacecraft, primarily inferred from the upper hybrid resonance frequency fuh. Considerable work has gone into developing a process and tools for identifying and digitizing the upper hybrid resonance frequency in order to infer the electron density as an essential parameter for interpreting not only the plasma wave data from the mission but also as input to various magnetospheric models. Good progress has been made in developing algorithms to identify fuh and create a data set of electron densities. However, it is often difficult to interpret the plasma wave spectra during active times to identify fuh and accurately determine ne. In some cases, there is no clear signature of the upper hybrid band, and the low-frequency cutoff of the continuum radiation is used. We describe the expected accuracy of ne and issues in the interpretation of the electrostatic wave spectrum.

  4. Electronic structures and optical properties of TiO2: Improved density-functional-theory investigation

    NASA Astrophysics Data System (ADS)

    Gong, Sai; Liu, Bang-Gui

    2012-05-01

    TiO2 has been recently used to realize high-temperature ferromagnetic semiconductors. In fact, it has been widely used for a long time as white pigment and sunscreen because of its whiteness, high refractive index, and excellent optical properties. However, its electronic structures and the related properties have not been satisfactorily understood. Here, we use Tran and Blaha's modified Becke-Johnson (TB-mBJ) exchange potential (plus a local density approximation correlation potential) within the density functional theory to investigate electronic structures and optical properties of rutile and anatase TiO2. Our comparative calculations show that the energy gaps obtained from mBJ method agree better with the experimental results than that obtained from local density approximation (LDA) and generalized gradient approximation (GGA), in contrast with substantially overestimated values from many-body perturbation (GW) calculations. As for optical dielectric functions (both real and imaginary parts), refractive index, and extinction coefficients as functions of photon energy, our mBJ calculated results are in excellent agreement with the experimental curves. Our further analysis reveals that these excellent improvements are achieved because mBJ potential describes accurately the energy levels of Ti 3d states. These results should be helpful to understand the high temperature ferromagnetism in doped TiO2. This approach can be used as a standard to understand electronic structures and the related properties of such materials as TiO2.

  5. Quantitative imaging of electron density and effective atomic number using phase contrast CT

    NASA Astrophysics Data System (ADS)

    Qi, Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen, Guang-Hong

    2010-05-01

    Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.

  6. Dymalloy: A composite substrate for high power density electronic components

    SciTech Connect

    Kerns, J.A.; Colella, N.J.; Makowiecki, D.; Davidson, H.L.

    1995-06-29

    High power density electronic components such as fast microprocessors and power semiconductors must operate below the maximum rated device junction temperature to ensure reliability. function temperatures are determined by the amount of heat generated and the thermal resistance from junction to the ambient thermal environment. Two of the Largest contributions to this thermal resistance are the die attach interface and the package base. A decrease in these resistances can allow increased component packing density in MCMs, reduction of heat sink volume in tightly packed systems, enable the use of higher performance circuit components, and improve reliability. The substrate for high power density devices is the primary thermal link between the junctions and the heat sink. Present high power multichip modules and single chip packages use substrate materials such as silicon nitride or copper tungsten that have thermal conductivity in the range of 200 W/mK. We have developed Dymalloy, a copper-diamond composite, that has a thermal conductivity of 420 W/mK and an adjustable coefficient of thermal expansion, nominally 5.5 ppm/C at 25 C, compatible with silicon and gallium arsenide. Because of the matched coefficient of thermal expansion it is possible to use low thermal resistance hard die attach methods. Dymalloy is a composite material made using micron size Type I diamond powder that has a published thermal conductivity of 600 to 1000 W/mK in a metal matrix that has a thermal conductivity of 350 W/mK. The region of chemical bonding between the matrix material and diamond is limited to approximately 1000 A to maintain a high effective thermal conductivity for the composite. The material may be fabricated in near net shapes. Besides having exceptional thermal properties, the mechanical properties of this material also make it an attractive candidate as an electronic component substrate material.

  7. Electron delocalization and electron density of small polycyclic aromatic hydrocarbons in singlet excited states.

    PubMed

    Estévez-Fregoso, Mar; Hernández-Trujillo, Jesús

    2016-04-28

    The four lowest singlet electronic states of benzene, the acenes from naphthalene to pentacene, phenanthrene and pyrene were studied by means of theoretical methods. Their vertical excitation energies from the ground electronic states were computed at the CASPT2 approximation. As an attempt to explain the trends observed in the excitation energies, several descriptors based on the electron density were used and the similarity of these molecules with their ground state counterparts was analyzed. It was found that the changes of the topological properties at the C-C bond critical points do not explain the decreasing trends for the excitation energies with the increase of the number of rings, in part because the small changes that take place in the electron density occur above and below the molecular plane. A similarity index based on electron delocalization between quantum topological atoms was defined to compare a molecule in two different electronic states. It was found that, mainly for the acenes, this index goes in line with the excitation energies to the first excited state. Implications of the changes in electron delocalization on the aromatic character of these molecules are also discussed. In general, local aromaticity decreases upon excitation. PMID:26795361

  8. Electron density profiles in the plasmasphere and trough

    NASA Astrophysics Data System (ADS)

    Laakso, H.; Masson, A.

    The plasmasphere is a manifestation of an ionospheric ion outflow that corotates with the Earth's magnetic field. This region has been studied for several decades but we still have lack of good empirical model for it. Since year 1996, the Polar satellite has passed through the inner magnetosphere more than 5,000 times, crossing the plasmapause region more than 15,000 times (sometimes four times per 18-hr orbit). Using the electron densities provided by the EFI experiment, we study statistically the density variation at L = 3-12 shells. With a power law fitting, we determine the plasmapause (PP) location and thickness, and the power law index of density slope in the plasmasphere and trough region. All characteristics reveal strong and interesting variations with MLT and Kp. The average PP location moves from L = 5 to L = 3.5 with increasing Kp. For any Kp, however, the MLT dependence is clear; both dawn- and duskside show particularly interesting activity. The PP thickness decreases with increasing Kp from 0.7 L to 0.1 L. Particularly on the nightside the plasmapause becomes very steep during increasing geomagnetic activity. On the dayside the PP thickness tends to remain always quite large (0.4-0.8 L). The trough power law index k (density is proportional to L-k) shows strong behavior with both MLT and Kp; for instance, in the post-midnight sector k decreases from 5 to 3 with increasing Kp whereas in the pre-midnight sector the change occurs between 4 and 3. Near noon k is 2.5 for all Kp conditions.

  9. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    SciTech Connect

    Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O. |

    1997-09-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}

  10. Using tomography of GPS TEC to routinely determine ionospheric average electron density profiles

    NASA Astrophysics Data System (ADS)

    Yizengaw, E.; Moldwin, M. B.; Dyson, P. L.; Essex, E. A.

    2007-03-01

    This paper introduces a technique that calculates average electron density (Ne) profiles over a wide geographic area of coverage, using tomographic ionospheric Ne profiles. These Ne profiles, which can provide information of the Ne distribution up to global positioning system (GPS) orbiting altitude (with the coordination of space-based GPS tomographic profiles), can be incorporated into the next generation of the international reference ionosphere (IRI) model. An additional advantage of tomography is that it enables accurate modeling of the topside ionosphere. By applying the tomographic reconstruction approach to ground-based GPS slant total electron content (STEC), we calculate 3-h average Ne profiles over a wide region. Since it uses real measurement data, tomographic average Ne profiles describe the ionosphere during quiet and disturbed periods. The computed average Ne profiles are compared with IRI model profiles and average Ne profiles obtained from ground-based ionosondes.

  11. Nanosecond Enhancements of the Atmospheric Electron Density by Extensive Air Showers

    NASA Astrophysics Data System (ADS)

    Rutjes, C.; Camporeale, E.; Ebert, U.; Buitink, S.; Scholten, O.; Trinh, G. T. N.; Witteveen, J.

    2015-12-01

    As is well known a sufficient density of free electrons and strong electric fields are the basic requirements to start any electrical discharge. In the context of thunderstorm discharges it has become clear that in addition droplets and or ice particles are required to enhance the electric field to values above breakdown. In our recent study [1] we have shown that these three ingredients have to interplay to allow for lightning inception, triggered by an extensive air shower event. The extensive air showers are a very stochastic natural phenomenon, creating highly coherent sub-nanosecond enhancements of the atmospheric electron density. Predicting these electron density enhancements accurately one has to take the uncertainty of the input variables into account. For this study we use the initial energy, inclination and altitude of first interaction, which will influence the evolution of the shower significantly. To this end, we use the stochastic collocation method, [2] to post-process our detailed Monte Carlo extensive air shower simulations, done with the CORSIKA [3] software package, which provides an efficient and elegant way to determine the distribution of the atmospheric electron density enhancements. [1] Dubinova, A., Rutjes, C., Ebert, E., Buitink, S., Scholten, O., and Trinh, G. T. N. "Prediction of Lightning Inception by Large Ice Particles and Extensive Air Showers." PRL 115 015002 (2015)[2] G.J.A. Loeven, J.A.S. Witteveen, H. Bijl, Probabilistic collocation: an efficient nonintrusive approach for arbitrarily distributed parametric uncertainties, 45th AIAA Aerospace Sciences Meeting, Reno, Nevada, 2007, AIAA-2007-317[3] Heck, Dieter, et al. CORSIKA: A Monte Carlo code to simulate extensive air showers. No. FZKA-6019. 1998.

  12. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

    NASA Astrophysics Data System (ADS)

    Teale, Andrew M.; Lutnæs, Ola B.; Helgaker, Trygve; Tozer, David J.; Gauss, Jürgen

    2013-01-01

    Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], 10.1063/1.3242081, it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.

  13. Applications of methods beyond density functional theory to the study of correlated electron systems

    NASA Astrophysics Data System (ADS)

    Sims, Hunter Robert

    The difficulty in accurately treating systems in which electron-electron interactions are the dominant physics has plagued condensed matter physics for decades. Currently, there exist many different computational techniques designed to improve upon density functional theory to varying degrees of accuracy. To date, no unified, parameter-free method exists that is guaranteed to yield the correct answer for all materials. Consequently, proper treatment of such systems often requires a combination of several methods, allowing one to check them against one another when their regions of validity overlap and to expand one's reach when a single method cannot reliably describe all of the physics at work. In this dissertation, I present discussion and, when appropriate, brief derivations of several of the most prominent electronic structure methods currently in use---from the local density approximation through LDA+DMFT. I then present several investigations into the electronic and magnetic structure of materials of potential interest for information technology that also illustrate the current state of affairs in computational condensed matter physics. I explore the intersite exchange interactions in CrO2 within density functional theory (with and without Hubbard "+U" corrections) and evaluate these results through analytic and numerical means. I study the dependence of the mysterious magnetization of Fe16N2 on crystal and electronic structure and employ a wide range of techniques in an attempt to bring greater rigor and deeper understanding to the widely-varying reports on this material. In conjunction with others' careful experimental analysis, I provide a picture of the band structure of the magnetic insulator NiFe2O4 that reveals a novel hierarchy in its band gaps and suggests applications in spintronics and possibly other areas. Finally, I employ dynamical mean-field theory to study the behavior of impurity states in elemental semiconductors, using H impurities in Ge as

  14. Density gradient free electron collisionally excited x-ray laser

    DOEpatents

    Campbell, E.M.; Rosen, M.D.

    1984-11-29

    An operational x-ray laser is provided that amplifies 3p-3s transition x-ray radiation along an approximately linear path. The x-ray laser is driven by a high power optical laser. The driving line focused optical laser beam illuminates a free-standing thin foil that may be associated with a substrate for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the x-ray laser gain medium. The x-ray laser may be driven by more than one optical laser beam. The x-ray laser has been successfully demonstrated to function in a series of experimental tests.

  15. Density gradient free electron collisionally excited X-ray laser

    DOEpatents

    Campbell, Edward M.; Rosen, Mordecai D.

    1989-01-01

    An operational X-ray laser (30) is provided that amplifies 3p-3s transition X-ray radiation along an approximately linear path. The X-ray laser (30) is driven by a high power optical laser. The driving line focused optical laser beam (32) illuminates a free-standing thin foil (34) that may be associated with a substrate (36) for improved structural integrity. This illumination produces a generally cylindrically shaped plasma having an essentially uniform electron density and temperature, that exists over a long period of time, and provides the X-ray laser gain medium. The X-ray laser (30) may be driven by more than one optical laser beam (32, 44). The X-ray laser (30) has been successfully demonstrated to function in a series of experimental tests.

  16. Electronic properties of graphene nanoribbons: A density functional investigation

    SciTech Connect

    Kumar, Sandeep Sharma, Hitesh

    2015-05-15

    Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results.

  17. The measurement of electron density in a rocket motor plume

    NASA Astrophysics Data System (ADS)

    Cooper, David A.; Frederick, Robert A.

    1993-06-01

    This paper discusses the development of a diagnostic technique to measure the electron density in a rocket motor plume in order to characterize and rank solid rocket propellants based on their propensity to attenuate the communication signal to a missile. Three techniques were originally investigated as possible low-cost approaches that could be used for plume comparisons as a function of propellant. These approaches consisted of Langmuir probes, electromagnetic coils, and focused microwave probes. The focused microwave probe concept was considered the most appropriate technique to implement for the research to be conducted. The complete design and analysis of a focused microwave probe system operating at 17 GHz was conducted and the selection to determine this operating frequency discussed. Initial estimates of general uncertainty analysis suggest very good results are obtainable using a F-4 lens system and horn diameter of 17 in. for the 17 GHz frequency.

  18. A multichannel interferometer for electron density measurements in COMPASS

    NASA Astrophysics Data System (ADS)

    Edlington, Trevor; Wylde, Richard

    1992-10-01

    A compact seven channel interferometer has been designed and built to measure electron density profiles in the COMPASS (compact assembly) tokamak. Two far-infrared (FIR) laser cavities are optically pumped with a single continuous-wave CO2 laser, generating two similar beams at λ=433 μm with a small, tunable difference frequency (0.5-1.0 MHz). The COMPASS facility incorporates a complex set of poloidal field coils close to the vacuum vessel as well as a versatile set of close coupled ``helical'' resonant magnetic perturbation windings which severely restrict diagnostic access. As a result a novel approach to the optical circuit has been necessary. Wire grid polarizers are used to divide the laser power equally between channels and to overlay probing and local oscillator beams after the probe beams have made a double pass through the plasma. Gaussian beam-mode optics is used to minimize the size of the optical components.

  19. Electronic density fluctuation associated to coherent plasmon excitations

    NASA Astrophysics Data System (ADS)

    Gervasoni, Juana; Segui, Silvina; Arista, Nestor

    2011-10-01

    In this work we analyze, in the frame of the coherent states, the fluctuation of the electronic collective modes associated with the wake potential generated by an external particle of charge Ze. This perturbation is described as coherent states of plasmons spatially localized in an average distance of the order of the velocity of the projectile divided by the plasmon frequency of the material. One of the most important features is that in all the cases, for different trajectories of the external particle, and for different structures of the material, the fluctuations are not negligible. In particular, we observe that due to the importance of the surface in nanostructured materials, the fluctuation of density is very sensitive to their geometry and composition, fact that must have taken into account for the nanodevices designs. In this work we analyze, in the frame of the coherent states, the fluctuation of the electronic collective modes associated with the wake potential generated by an external particle of charge Ze. This perturbation is described as coherent states of plasmons spatially localized in an average distance of the order of the velocity of the projectile divided by the plasmon frequency of the material. One of the most important features is that in all the cases, for different trajectories of the external particle, and for different structures of the material, the fluctuations are not negligible. In particular, we observe that due to the importance of the surface in nanostructured materials, the fluctuation of density is very sensitive to their geometry and composition, fact that must have taken into account for the nanodevices designs. Acknowledgements to CNEA and CONICET, Argentina.

  20. Coherent electron beam density modulator for driving X-ray free electron lasers

    NASA Astrophysics Data System (ADS)

    Novokhatski, A.; Decker, F.-J.; Hettel, B.; Nosochkov, Yu.; Sullivan, M.

    2015-02-01

    We propose a new compact scheme for a Free Electron Laser with more coherent properties for the X-ray beam. Higher FEL performance would be achieved using a train of electron bunches initially accelerated in a linear accelerator. Similar to the RF klystron concept, we propose developing an X-ray FEL which consists of two parts: an X-ray self-seeding electron beam density modulator and an output set of undulators. A density modulator consists of a low-Q X-ray cavity and an undulator, which is placed between the cavity mirrors. We use this undulator as a very high gain amplifier, which compensates the amplitude loss due to monochromatic X-ray reflections from the mirrors. Following the X-ray cavity, the density modulated electron beam is separated from the X-ray beam and then enters the output set of undulators. The frequency spectrum of the final X-ray beam is determined mainly by the bandwidth of the reflected elements in the X-ray cavity.

  1. Accurate electron affinity of Pb and isotope shifts of binding energies of Pb(.).

    PubMed

    Chen, Xiaolin; Ning, Chuangang

    2016-08-28

    Lead (Pb) was the last element of the group IVA whose electron affinity had a low accuracy around 10 meV before the present work. This was due to the generic threshold photodetachment measurement that cannot extent well below 0.5 eV due to the light source limitation. In the present work, the electron affinity of Pb was determined to be 2877.33(13) cm(-1) or 0.356 743(16) eV for the isotope m = 208. The accuracy was improved by a factor of 500 with respect to the previous laser photodetachment electron spectroscopy. Moreover, remarkable isotope shifts of the binding energy of Pb(-) 6p(3) (4)S3/2 - Pb 6p(2) (3)P2 were observed for m = 206, 207, and 208. PMID:27586918

  2. Accurate simulation of the electron cloud in the Fermilab Main Injector with VORPAL

    SciTech Connect

    Lebrun, Paul L.G.; Spentzouris, Panagiotis; Cary, John R.; Stoltz, Peter; Veitzer, Seth A.; /Tech-X, Boulder

    2010-05-01

    Precision simulations of the electron cloud at the Fermilab Main Injector have been studied using the plasma simulation code VORPAL. Fully 3D and self consistent solutions that includes E.M. field maps generated by the cloud and the proton bunches have been obtained, as well detailed distributions of the electron's 6D phase space. We plan to include such maps in the ongoing simulation of the space charge effects in the Main Injector. Simulations of the response of beam position monitors, retarding field analyzers and microwave transmission experiments are ongoing.

  3. A new class of atomic basis functions for accurate electronic structure calculations of molecules

    NASA Astrophysics Data System (ADS)

    Laikov, Dimitri N.

    2005-11-01

    A new general approach is developed for obtaining systematic sequences of atomic single-particle basis sets for use in correlated electronic structure calculations of molecules. All the constituent functions are defined as the solutions of variational problems and are of three types: a minimal Hartree-Fock set, additional functions to represent low-lying excited configurations, and general functions for describing electron correlation. The latter are determined to minimize a functional derived from the closed-shell second-order correlation energy expression. Generally-contracted Gaussian expansions are developed to approximate these general functions in the non-relativistic case and within a scalar-relativistic approximation.

  4. Are In-Bed Electronic Weights Recorded in the Medical Record Accurate?

    PubMed

    Gerl, Heather; Miko, Alexandra; Nelson, Mandy; Godaire, Lori

    2016-01-01

    This study found large discrepancies between in-bed weights recorded in the medical record and carefully obtained standing weights with a calibrated, electronic bedside scale. This discrepancy appears to be related to inadequate bed calibration before patient admission and having excessive linen, clothing, and/or equipment on the bed during weighing by caregivers. PMID:27522846

  5. Measurement of the electron density in a microwave plasma torch at atmospheric pressure

    SciTech Connect

    Zhang Qing; Zhang Guixin; Wang Liming; Wang Xinxin; Wang Shumin; Chen Yan

    2009-11-16

    The electron density in a microwave plasma torch at atmospheric pressure was measured with a Mach-Zehnder interferometer. The electron density is on the order of 10{sup 17}/cm{sup 3}, one order higher than that deduced from the Stark broadening of spectral lines, and increases with the increase in the microwave power. The spatial distribution of the electron density was obtained. The highest electron density locates at the symmetrical axis of the plasma torch and decreases radially. It was found that the electron density fluctuates within a range of 0.3 with the time under the same experimental conditions.

  6. Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory.

    PubMed

    Krisiloff, David B; Krauter, Caroline M; Ricci, Francis J; Carter, Emily A

    2015-11-10

    To treat large molecules with accurate ab initio quantum chemistry, reduced scaling correlated wave function methods are now commonly employed. Optimization of these wave functions in practice requires some approximation of the two-electron integrals. Both Cholesky decomposition (CD) and density fitting (DF) are widely used approaches to approximate these integrals. Here, we compare CD and DF for use in local multireference singles and doubles configuration interaction (LMRSDCI). DF-LMRSDCI provides less accurate total energies than CD-LMRSDCI, but both methods are accurate for energy differences. However, DF-LMRSDCI is significantly less computationally expensive than CD-LMRSDCI on the molecules tested, suggesting that DF-LMRSDCI is an efficient, often sufficiently accurate alternative to our previously reported CD-LMRSDCI method. PMID:26574318

  7. First test of BNL electron beam ion source with high current density electron beam

    SciTech Connect

    Pikin, Alexander Alessi, James G. Beebe, Edward N.; Shornikov, Andrey; Mertzig, Robert; Wenander, Fredrik; Scrivens, Richard

    2015-01-09

    A new electron gun with electrostatic compression has been installed at the Electron Beam Ion Source (EBIS) Test Stand at BNL. This is a collaborative effort by BNL and CERN teams with a common goal to study an EBIS with electron beam current up to 10 A, current density up to 10,000 A/cm{sup 2} and energy more than 50 keV. Intensive and pure beams of heavy highly charged ions with mass-to-charge ratio < 4.5 are requested by many heavy ion research facilities including NASA Space Radiation Laboratory (NSRL) at BNL and HIE-ISOLDE at CERN. With a multiampere electron gun, the EBIS should be capable of delivering highly charged ions for both RHIC facility applications at BNL and for ISOLDE experiments at CERN. Details of the electron gun simulations and design, and the Test EBIS electrostatic and magnetostatic structures with the new electron gun are presented. The experimental results of the electron beam transmission are given.

  8. Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals.

    PubMed

    Benzi, Caterina; Cossi, Maurizio; Barone, Vincenzo

    2005-11-15

    High-level ab initio g and A tensor components have been calculated for PD-tempone and tempo-palmitate (TP) radical spin probes dissolved in n-pentyl and n-hexyl cyanobiphenyl liquid crystals. Solvent effects have been included in the proposed approach by means of the polarizable continuum model, allowing for solvent anisotropy. An in-depth analysis of the electronic structure of probes was performed to choose a suitable model for TP and make the calculations more accessible. Computed magnetic tensor components have been compared with corresponding values measured in the rigid limit. The quality of the results suggests the use of quantum-mechanical data to determine the order parameter of the nematic from experimental electron-spin resonance measurements. PMID:16321115

  9. Dark matter scattering on electrons: Accurate calculations of atomic excitations and implications for the DAMA signal

    NASA Astrophysics Data System (ADS)

    Roberts, B. M.; Dzuba, V. A.; Flambaum, V. V.; Pospelov, M.; Stadnik, Y. V.

    2016-06-01

    We revisit the WIMP-type dark matter scattering on electrons that results in atomic ionization and can manifest itself in a variety of existing direct-detection experiments. Unlike the WIMP-nucleon scattering, where current experiments probe typical interaction strengths much smaller than the Fermi constant, the scattering on electrons requires a much stronger interaction to be detectable, which in turn requires new light force carriers. We account for such new forces explicitly, by introducing a mediator particle with scalar or vector couplings to dark matter and to electrons. We then perform state-of-the-art numerical calculations of atomic ionization relevant to the existing experiments. Our goals are to consistently take into account the atomic physics aspect of the problem (e.g., the relativistic effects, which can be quite significant) and to scan the parameter space—the dark matter mass, the mediator mass, and the effective coupling strength—to see if there is any part of the parameter space that could potentially explain the DAMA modulation signal. While we find that the modulation fraction of all events with energy deposition above 2 keV in NaI can be quite significant, reaching ˜50 %, the relevant parts of the parameter space are excluded by the XENON10 and XENON100 experiments.

  10. Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

    NASA Astrophysics Data System (ADS)

    DePrince, A. Eugene; Mazziotti, David A.

    2010-01-01

    The parametric variational two-electron reduced-density-matrix (2-RDM) method is applied to computing electronic correlation energies of medium-to-large molecular systems by exploiting the spatial locality of electron correlation within the framework of the cluster-in-molecule (CIM) approximation [S. Li et al., J. Comput. Chem. 23, 238 (2002); J. Chem. Phys. 125, 074109 (2006)]. The 2-RDMs of individual molecular fragments within a molecule are determined, and selected portions of these 2-RDMs are recombined to yield an accurate approximation to the correlation energy of the entire molecule. In addition to extending CIM to the parametric 2-RDM method, we (i) suggest a more systematic selection of atomic-orbital domains than that presented in previous CIM studies and (ii) generalize the CIM method for open-shell quantum systems. The resulting method is tested with a series of polyacetylene molecules, water clusters, and diazobenzene derivatives in minimal and nonminimal basis sets. Calculations show that the computational cost of the method scales linearly with system size. We also compute hydrogen-abstraction energies for a series of hydroxyurea derivatives. Abstraction of hydrogen from hydroxyurea is thought to be a key step in its treatment of sickle cell anemia; the design of hydroxyurea derivatives that oxidize more rapidly is one approach to devising more effective treatments.

  11. Upgrading electron temperature and electron density diagnostic diagrams of forbidden line emission

    NASA Astrophysics Data System (ADS)

    Proxauf, B.; Öttl, S.; Kimeswenger, S.

    2014-01-01

    Context. Diagnostic diagrams of forbidden lines have been a useful tool for observers for many decades now. They are used to obtain information on the basic physical properties of thin gaseous nebulae. Some diagnostic diagrams are in wavelength domains that were difficult to apply either due to missing wavelength coverage or the low resolution of older spectrographs. Furthermore, most of the diagrams were calculated using just the species involved as a single atom gas, although several are affected by well-known fluorescence mechanisms as well. Additionally, the atomic data have improved up to the present time. Aims: The aim of this work is to recalculate well-known, but also sparsely used, unnoted diagnostics diagrams. The new diagrams provide observers with modern, easy-to-use recipes for determining electron temperature and densities. Methods: The new diagnostic diagrams were calculated using large grids of parameter space in the photoionization code CLOUDY. For a given basic parameter (e.g., electron density or temperature), the solutions with cooling-heating-equilibrium were chosen to derive the diagnostic diagrams. Empirical numerical functions were fitted to provide formulas usable in, e.g., data reduction pipelines. Results: The resulting diagrams differ significantly from those used up to now and will improve thermodynamic calculations. To our knowledge, detailed, directly applicable fit formulas are given for the first time, leading to the calculation of electron temperature or density from the line ratios.

  12. Pauling bond strength, bond length and electron density distribution

    SciTech Connect

    Gibbs, Gerald V.; Ross, Nancy L.; Cox, David F.; Rosso, Kevin M.; Iversen, Bo B.; Spackman, M. A.

    2014-01-18

    A power law regression equation, = 1.46(<ρ(rc)>/r)-0.19, connecting the average experimental bond lengths, , with the average accumulation of the electron density at the bond critical point, <ρ(rc)>, between bonded metal M and oxygen atoms, determined at ambient conditions for oxide crystals, where r is the row number of the M atom, is similar to the regression equation R(M-O) = 1.39(ρ(rc)/r)-0.21 determined for three perovskite crystals for pressures as high as 80 GPa. The two equations are also comparable with those, = 1.43(/r)-0.21, determined for a large number of oxide crystals at ambient conditions and = 1.39(/r)-0.22, determined for geometry optimized hydroxyacid molecules, that connect the bond lengths to the average Pauling electrostatic bond strength, , for the M-O bonded interactions. On the basis of the correspondence between the two sets of equations connecting ρ(rc) and the Pauling bond strength s with bond length, it appears that Pauling’s simple definition of bond strength closely mimics the accumulation of the electron density between bonded pairs of atoms. The similarity of the expressions for the crystals and molecules is compelling evidence that the M-O bonded interactions for the crystals and molecules 2 containing the same bonded interactions are comparable. Similar expressions, connecting bond lengths and bond strength, have also been found to hold for fluoride, nitride and sulfide molecules and crystals. The Brown-Shannon bond valence, σ, power law expression σ = [R1/(R(M-O)]N that has found wide use in crystal chemistry, is shown to be connected to a more universal expression determined for oxides and the perovskites, <ρ(rc)> = r[(1.41)/]4.76, demonstrating that the bond valence for a bonded interaction is likewise closely connected to the accumulation of the electron density between the bonded atoms. Unlike the Brown-Shannon expression, it is universal in that it holds for the M

  13. Quantum hydrodynamic theory for plasmonics: Impact of the electron density tail

    NASA Astrophysics Data System (ADS)

    Ciracı, Cristian; Della Sala, Fabio

    2016-05-01

    Multiscale plasmonic systems (e.g., extended metallic nanostructures with subnanometer inter-distances) play a key role in the development of next-generation nanophotonic devices. An accurate modeling of the optical interactions in these systems requires an accurate description of both quantum effects and far-field properties. Classical electromagnetism can only describe the latter, while time-dependent density functional theory (TD-DFT) can provide a full first-principles quantum treatment. However, TD-DFT becomes computationally prohibitive for sizes that exceed few nanometers, which are instead very important for most applications. In this article, we introduce a method based on the quantum hydrodynamic theory (QHT) that includes nonlocal contributions of the kinetic energy and the correct asymptotic description of the electron density. We show that our QHT method can predict both plasmon energy and spill-out effects in metal nanoparticles in excellent agreement with TD-DFT predictions, thus allowing reliable and efficient calculations of both quantum and far-field properties in multiscale plasmonic systems.

  14. Electron density and effective atomic number (Zeff) determination through x-ray Moiré deflectometry

    NASA Astrophysics Data System (ADS)

    Valdivia Leiva, Maria Pia; Stutman, Dan; Finkenthal, Michael

    2014-10-01

    Talbot-Lau based Moiré deflectometry is a powerful density diagnostic capable of delivering refraction information and attenuation from a single image, through the accurate detection of X-ray phase-shift and intensity. The technique is able to accurately measure both the real part of the index of refraction δ (directly related to electron density) and the attenuation coefficient μ of an object placed in the x-ray beam. Since the atomic number Z (or Zeff for a composite sample) is proportional to these quantities, an elemental map of the effective atomic number can be obtained with the ratio of the phase and the absorption image. The determination of Zeff from refraction and attenuation measurements with Moiré deflectometry could be of high interest in various fields of HED research such as shocked materials and ICF experiments as Zeff is linked, by definition, to the x-ray absorption properties of a specific material. This work is supported by U.S. DoE/NNSA Grant No. 435 DENA0001835.

  15. Validation of COSMIC radio occultation electron density profiles by incoherent scatter radar data

    NASA Astrophysics Data System (ADS)

    Cherniak, Iurii; Zakharenkova, Irina

    majority of the ionospheric parameters -density and kinetic temperature of electron and main ions, the plasma drift velocity and others. The comparison of RO reveals that usually COSMIC RO profiles are in a rather good agreement with ISR profiles both in the F2 layer peak electron density (NmF2) and the form of profiles. The coincidence of profiles is better in the cases when projection of the ray path of tangent points is closer to the ISR location. It is necessary to note that retrieved electron density profiles should not be interpreted as actual vertical profiles. The geographical location of the ray path tangent points at the top and at the bottom of a profile may differ by several hundred kilometers. So the spatial smearing of data takes place and RO technique represents an image of vertical and horizontal ionospheric structure. That is why the comparison with ground-based data has rather relative character. We derived quantitative parameters to char-acterize the differences of the compared profiles: the peak height difference, the relative peak density difference. Most of the compared profiles agree within error limits, depending on the accuracy of the occultation-and the radar-derived profiles. In general COSMIC RO profiles are in a good agreement with incoherent radar profiles both in the F2 layer peak electron density (NmF2) and the form of the profiles. The coincidence of COSMIC and incoherent radar pro-files is better in the cases when projection of the ray path tangent points is closer to the radar location. COSMIC measurements can be efficiently used to study the topside part of the iono-spheric electron density. To validate the reliability of the COSMIC ionospheric observations it must be done the big work on the analysis and statistical generalization of the huge data array (today the total number of ionospheric occultation is more than 2.300.000), but this technique is a very promising one to retrieve accurate profiles of the ionospheric electron density

  16. The Influence of Energetic Electrons on the Cassini Langmuir Probe at Saturn : Deriving Large Electron Temperatures and Small Electron Densities

    NASA Astrophysics Data System (ADS)

    Garnier, P.; Wahlund, J.; Holmberg, M.; Lewis, G.; Schippers, P.; Thomsen, M. F.; Rochel Grimald, S.; Gurnett, D. A.; Coates, A. J.; Dandouras, I. S.; Waite, J. H.

    2013-12-01

    The Langmuir probes (LPs) are commonly used to investigate the cold plasma characteristics in planetary ionospheres/magnetospheres. The LPs performances are limited to low temperatures (i.e. below 5-10 eV at Saturn) and large densities (above several particles/cm3). A strong sensitivity of the Cassini LP measurements to energetic electrons (hundreds eV) may however be observed at Saturn in the L Shell range L=6-10 RS. These electrons impact the surface of the probe and generate a detectable current of secondary electrons. We investigated the influence of such electrons on the current-voltage (I-V) characteristics (for negative potentials), showing that both the DC level and slope of the I-V curve are modified. The influence of energetic electrons may be interpreted in terms of the critical and anticritical temperatures concept that is important for spacecraft charging studies. Estimations of the maximum secondary yield value for the LP surface are obtained without using laboratory measurements. Empirical and theoretical methods were developed to reproduce the influence of the energetic electrons with a reasonable precision. Conversely, this modelling allows us to derive useful information about the energetic electrons from the LP observations : some information about their pitch angle anisotropy (if combined with the data from a single CAPS ELS anode), as well as an estimate of the electron temperature (in the range 100-300 eV) and of the electron density (above 0.1 particles/cm3). This enlarges the LP measurements capabilities when the influence of the energetic electrons is large (essentially near L=6-10 RS at Saturn). The understanding of this influence may be used for other missions using Langmuir probes, such as the future missions JUICE at Jupiter, BepiColombo at Mercury, or even the probes in the Earth magnetosphere.

  17. Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

    SciTech Connect

    Sarapata, A.; Chabior, M.; Zanette, I.; Pfeiffer, F.; Cozzini, C.; Sperl, J. I.; Bequé, D.; Langner, O.; Coman, J.; Ruiz-Yaniz, M.

    2014-10-15

    Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between a monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.

  18. Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging.

    PubMed

    Sarapata, A; Chabior, M; Cozzini, C; Sperl, J I; Bequé, D; Langner, O; Coman, J; Zanette, I; Ruiz-Yaniz, M; Pfeiffer, F

    2014-10-01

    Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between a monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials. PMID:25362404

  19. Quantitative electron density characterization of soft tissue substitute plastic materials using grating-based x-ray phase-contrast imaging

    NASA Astrophysics Data System (ADS)

    Sarapata, A.; Chabior, M.; Cozzini, C.; Sperl, J. I.; Bequé, D.; Langner, O.; Coman, J.; Zanette, I.; Ruiz-Yaniz, M.; Pfeiffer, F.

    2014-10-01

    Many scientific research areas rely on accurate electron density characterization of various materials. For instance in X-ray optics and radiation therapy, there is a need for a fast and reliable technique to quantitatively characterize samples for electron density. We present how a precise measurement of electron density can be performed using an X-ray phase-contrast grating interferometer in a radiographic mode of a homogenous sample in a controlled geometry. A batch of various plastic materials was characterized quantitatively and compared with calculated results. We found that the measured electron densities closely match theoretical values. The technique yields comparable results between a monochromatic and a polychromatic X-ray source. Measured electron densities can be further used to design dedicated X-ray phase contrast phantoms and the additional information on small angle scattering should be taken into account in order to exclude unsuitable materials.

  20. Communication: An accurate global potential energy surface for the ground electronic state of ozone

    SciTech Connect

    Dawes, Richard E-mail: hguo@unm.edu; Lolur, Phalgun; Li, Anyang; Jiang, Bin; Guo, Hua E-mail: hguo@unm.edu

    2013-11-28

    We report a new full-dimensional and global potential energy surface (PES) for the O + O{sub 2} → O{sub 3} ozone forming reaction based on explicitly correlated multireference configuration interaction (MRCI-F12) data. It extends our previous [R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011)] dynamically weighted multistate MRCI calculations of the asymptotic region which showed the widely found submerged reef along the minimum energy path to be the spurious result of an avoided crossing with an excited state. A spin-orbit correction was added and the PES tends asymptotically to the recently developed long-range electrostatic model of Lepers et al. [J. Chem. Phys. 137, 234305 (2012)]. This PES features: (1) excellent equilibrium structural parameters, (2) good agreement with experimental vibrational levels, (3) accurate dissociation energy, and (4) most-notably, a transition region without a spurious reef. The new PES is expected to allow insight into the still unresolved issues surrounding the kinetics, dynamics, and isotope signature of ozone.

  1. Accurate Diagnosis of Sigmoid Colon Endometriosis by Immunohistochemistry and Transmission Electron Microscopy - A Case Report.

    PubMed

    Constantin, V; Carăp, A; Bobic, S; Pâun, I; Brâtilâ, E; Socea, B; Moroşanu, A-M; Mirancea, N

    2015-01-01

    Endometriosis is described as the presence of functioning endometrial tissue at sites outside the uterus. Up to 15% ofwomen in their reproductive period are affected by this condition. Endometriosis is mostly foundon the uterosacral ligaments, inside the rectovaginalseptum or vagina, in the rectosigmoid area, ovarianfossa, pelvic peritoneum, ureters, and bladder, causinga distortion of the pelvic anatomy. Colonic involvement is rare but is usually found at the level of the rectum or the sigmoid colon. Acute presentation with intestinal obstruction or perforation is rare. While malignant transformation of endometrial lesions is rare, findings of dysplasia on pathology sections can give rise to questions of management. Immunohistochemistry and electron microscopy can help decision making. We present the case of a 38 year old woman with intestinal obstruction caused by sigmoid colon endometriosis with moderate dysplasia in which transmission electron microscopy was used for postoperative diagnosis. Detailed analysis of these cases, while logistically difficult, can prove useful in understanding the etiology and pathophysiology of the disease. PMID:26531796

  2. Accurate Q-Value for the ^{74}Se Double Electron Capture Decay

    SciTech Connect

    Kolhinen, V. S.; Elomaa, V.-V.; Eronen, T.; Hakala, J.; Jokinen, A.; Kortelainen, M.; Suhonen, J.; Aysto, J.

    2010-01-01

    The Q value of the neutrinoless double electron capture (0{nu}ECEC) decay of ^{74}Se was measured by using the JYFLTRAP Penning trap. The determined value is 1209.169(49) keV, which practically excludes the possibility of a complete energy degeneracy with the second 2^{+} state (1204-205(7) keV) of ^{74}Ge in a resoant 0{nu}ECEC decay. We have also computed the associated nuclear matrix element by using a microscopic nuclear model with realistic two-nucleon interactions. The computed matrix element is found to be quite small. The failure of the resonant condition, combined with the small nuclear matrix element and needed p-wave capture, suppresses the decay rate strongly and thus excludes ^{74}Se as a possible candidate to search for resonant 0{nu}ECEC processes.

  3. A revised electronic Hessian for approximate time-dependent density functional theory.

    PubMed

    Ziegler, Tom; Seth, Michael; Krykunov, Mykhaylo; Autschbach, Jochen

    2008-11-14

    Time-dependent density functional theory (TD-DFT) at the generalized gradient level of approximation (GGA) has shown systematic errors in the calculated excitation energies. This is especially the case for energies representing electron transitions between two separated regions of space or between orbitals of different spatial extents. It will be shown that these limitations can be attributed to the electronic ground state Hessian G(GGA). Specifically, we shall demonstrate that the Hessian G(GGA) can be used to describe changes in energy due to small perturbations of the electron density (Deltarho), but it should not be applied to one-electron excitations involving the density rearrangement (Deltarho) of a full electron charge. This is in contrast to Hartree-Fock theory where G(HF) has a trust region that is accurate for both small perturbations and one-electron excitations. The large trust radius of G(HF) can be traced back to the complete cancellation of Coulomb and exchange terms in Hartree-Fock (HF) theory representing self-interaction (complete self-interaction cancellation, CSIC). On the other hand, it is shown that the small trust radius for G(GGA) can be attributed to the fact that CSIC is assumed for GGA in the derivation of G(GGA) although GGA (and many other approximate DFT schemes) exhibits incomplete self-interaction cancellation (ISIC). It is further shown that one can derive a new matrix G(R-DFT) with the same trust region as G(HF) by taking terms due to ISIC properly into account. Further, with TD-DFT based on G(R-DFT), energies for state-to-state transitions represented by a one-electron excitation (psi(i)-->psi(a)) are approximately calculated as DeltaE(ai). Here DeltaE(ai) is the energy difference between the ground state Kohn-Sham Slater determinant and the energy of a Kohn-Sham Slater determinant where psi(i) has been replaced by psi(a). We make use of the new Hessian in two numerical applications involving charge-transfer excitations. It is

  4. A restoration model of distorted electron density in wave-cutoff probe measurement

    SciTech Connect

    Jun, Hyun-Su Lee, Yun-Seong

    2014-02-15

    This study investigates the problem of electron density distortion and how the density can be restored in a wave-cutoff probe. Despite recent plasma diagnostics research using a wave-cutoff probe, the problem of electron density distortion caused by plasma conditions has not been resolved. Experimental results indicate that electron density measured using the wave-cutoff method is highly susceptible to variations in the probe tip gap. This electron density distortion is caused by the bulk plasma disturbance between probe tips, and it must be removed for calculating the absolute electron density. To do this, a detailed analytic model was developed using the power balance equation near probe tips. This model demonstrates the characteristics of plasma distortion in wave-cutoff probe measurement and successfully restored the absolute value of electron density with varying probe tip gaps.

  5. Modeling of free electronic state density in hydrogenic plasmas based on nearest neighbor approximation

    SciTech Connect

    Nishikawa, Takeshi

    2014-07-15

    Most conventional atomic models in a plasma do not treat the effect of the plasma on the free-electron state density. Using a nearest neighbor approximation, the state densities in hydrogenic plasmas for both bound and free electrons were evaluated and the effect of the plasma on the atomic model (especially for the state density of the free electron) was studied. The model evaluates the electron-state densities using the potential distribution formed by the superposition of the Coulomb potentials of two ions. The potential from one ion perturbs the electronic state density on the other. Using this new model, one can evaluate the free-state density without making any ad-hoc assumptions. The resulting contours of the average ionization degree, given as a function of the plasma temperature and density, are shifted slightly to lower temperatures because of the effect of the increasing free-state density.

  6. Exploring the temporally resolved electron density evolution in extreme ultra-violet induced plasmas

    NASA Astrophysics Data System (ADS)

    van der Horst, R. M.; Beckers, J.; Nijdam, S.; Kroesen, G. M. W.

    2014-07-01

    We measured the electron density in an extreme ultra-violet (EUV) induced plasma. This is achieved in a low-pressure argon plasma by using a method called microwave cavity resonance spectroscopy. The measured electron density just after the EUV pulse is 2.6 × 1016 m-3. This is in good agreement with a theoretical prediction from photo-ionization, which yields a density of 4.5 × 1016 m-3. After the EUV pulse the density slightly increases due to electron impact ionization. The plasma (i.e. electron density) decays in tens of microseconds.

  7. Electron density measurement of cesium seeded negative ion source by surface wave probe

    SciTech Connect

    Kisaki, M.; Tsumori, K.; Nakano, H.; Ikeda, K.; Osakabe, M.; Nagaoka, K.; Shibuya, M.; Sato, M.; Sekiguchi, H.; Komada, S.; Kondo, T.; Hayashi, H.; Asano, E.; Takeiri, Y.; Kaneko, O.

    2012-02-15

    Electron density measurements of a large-scaled negative ion source were carried out with a surface wave probe. By comparison of the electron densities determined with the surface wave probe and a Langmuir probe, it was confirmed that the surface wave probe is highly available for diagnostic of the electron density in H{sup -} ion sources. In addition, it was found that the ratio of the electron density to the H{sup -} ion density dramatically decreases with increase of a bias voltage and the H{sup -} ions become dominant negative particles at the bias voltage of more than 6 V.

  8. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    NASA Astrophysics Data System (ADS)

    Zhu, Guo-Zhu; Wang, Lai-Sheng

    2015-12-01

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ- anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ- to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm-1), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ- at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor.

  9. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    SciTech Connect

    Zhu, Guo-Zhu; Wang, Lai-Sheng

    2015-12-14

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ{sup −} anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ{sup −} to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm{sup −1}), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ{sup −} at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor.

  10. Electron densities inferred from plasma wave spectra obtained by the Waves instrument on Van Allen Probes

    PubMed Central

    Kurth, W S; De Pascuale, S; Faden, J B; Kletzing, C A; Hospodarsky, G B; Thaller, S; Wygant, J R

    2015-01-01

    The twin Van Allen Probe spacecraft, launched in August 2012, carry identical scientific payloads. The Electric and Magnetic Field Instrument Suite and Integrated Science suite includes a plasma wave instrument (Waves) that measures three magnetic and three electric components of plasma waves in the frequency range of 10 Hz to 12 kHz using triaxial search coils and the Electric Fields and Waves triaxial electric field sensors. The Waves instrument also measures a single electric field component of waves in the frequency range of 10 to 500 kHz. A primary objective of the higher-frequency measurements is the determination of the electron density ne at the spacecraft, primarily inferred from the upper hybrid resonance frequency fuh. Considerable work has gone into developing a process and tools for identifying and digitizing the upper hybrid resonance frequency in order to infer the electron density as an essential parameter for interpreting not only the plasma wave data from the mission but also as input to various magnetospheric models. Good progress has been made in developing algorithms to identify fuh and create a data set of electron densities. However, it is often difficult to interpret the plasma wave spectra during active times to identify fuh and accurately determine ne. In some cases, there is no clear signature of the upper hybrid band, and the low-frequency cutoff of the continuum radiation is used. We describe the expected accuracy of ne and issues in the interpretation of the electrostatic wave spectrum. PMID:26167442

  11. Device and method for electron beam heating of a high density plasma

    DOEpatents

    Thode, L.E.

    A device and method for relativistic electron beam heating of a high density plasma in a small localized region are described. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10/sup 17/ to 10/sup 20/.

  12. Accurate modeling of SiPM detectors coupled to FE electronics for timing performance analysis

    NASA Astrophysics Data System (ADS)

    Ciciriello, F.; Corsi, F.; Licciulli, F.; Marzocca, C.; Matarrese, G.; Del Guerra, A.; Bisogni, M. G.

    2013-08-01

    It has already been shown how the shape of the current pulse produced by a SiPM in response to an incident photon is sensibly affected by the characteristics of the front-end electronics (FEE) used to read out the detector. When the application requires to approach the best theoretical time performance of the detection system, the influence of all the parasitics associated to the coupling SiPM-FEE can play a relevant role and must be adequately modeled. In particular, it has been reported that the shape of the current pulse is affected by the parasitic inductance of the wiring connection between SiPM and FEE. In this contribution, we extend the validity of a previously presented SiPM model to account for the wiring inductance. Various combinations of the main performance parameters of the FEE (input resistance and bandwidth) have been simulated in order to evaluate their influence on the time accuracy of the detection system, when the time pick-off of each single event is extracted by means of a leading edge discriminator (LED) technique.

  13. Density dependence of the conduction-band energy {ital V}{sub 0} of excess electrons in fluid xenon

    SciTech Connect

    Frongillo, Y.; Plenkiewicz, B.; Jay-Gerin, J.

    1996-05-01

    The ground-state energy {ital V}{sub 0} (relative to vacuum) of quasifree excess electrons in fluid xenon is calculated as a function of fluid density {ital n}. The calculations are performed within the framework of the Wigner-Seitz mean-field approximation for nonpolar fluids, using an accurate atomic pseudopotential to model the excess electron-xenon interaction. The calculated values of {ital V}{sub 0}({ital n}) are compared to experimental data and with other theoretical results. {copyright} {ital 1996 The American Physical Society.}

  14. Creation of an Accurate Algorithm to Detect Snellen Best Documented Visual Acuity from Ophthalmology Electronic Health Record Notes

    PubMed Central

    French, Dustin D; Gill, Manjot; Mitchell, Christopher; Jackson, Kathryn; Kho, Abel; Bryar, Paul J

    2016-01-01

    Background Visual acuity is the primary measure used in ophthalmology to determine how well a patient can see. Visual acuity for a single eye may be recorded in multiple ways for a single patient visit (eg, Snellen vs. Jäger units vs. font print size), and be recorded for either distance or near vision. Capturing the best documented visual acuity (BDVA) of each eye in an individual patient visit is an important step for making electronic ophthalmology clinical notes useful in research. Objective Currently, there is limited methodology for capturing BDVA in an efficient and accurate manner from electronic health record (EHR) notes. We developed an algorithm to detect BDVA for right and left eyes from defined fields within electronic ophthalmology clinical notes. Methods We designed an algorithm to detect the BDVA from defined fields within 295,218 ophthalmology clinical notes with visual acuity data present. About 5668 unique responses were identified and an algorithm was developed to map all of the unique responses to a structured list of Snellen visual acuities. Results Visual acuity was captured from a total of 295,218 ophthalmology clinical notes during the study dates. The algorithm identified all visual acuities in the defined visual acuity section for each eye and returned a single BDVA for each eye. A clinician chart review of 100 random patient notes showed a 99% accuracy detecting BDVA from these records and 1% observed error. Conclusions Our algorithm successfully captures best documented Snellen distance visual acuity from ophthalmology clinical notes and transforms a variety of inputs into a structured Snellen equivalent list. Our work, to the best of our knowledge, represents the first attempt at capturing visual acuity accurately from large numbers of electronic ophthalmology notes. Use of this algorithm can benefit research groups interested in assessing visual acuity for patient centered outcome. All codes used for this study are currently

  15. Electron density dependence of impedance probe plasma potential measurements

    NASA Astrophysics Data System (ADS)

    Walker, D. N.; Blackwell, D. D.; Amatucci, W. E.

    2015-08-01

    In earlier works, we used spheres of various sizes as impedance probes in demonstrating a method of determining plasma potential, φp, when the probe radius is much larger than the Debye length, λD. The basis of the method in those works [Walker et al., Phys. Plasmas 13, 032108 (2006); ibid. 15, 123506 (2008); ibid. 17, 113503 (2010)] relies on applying a small amplitude signal of fixed frequency to a probe in a plasma and, through network analyzer-based measurements, determining the complex reflection coefficient, Γ, for varying probe bias, Vb. The frequency range of the applied signal is restricted to avoid sheath resonant effects and ion contributions such that ωpi ≪ ω ≪ ωpe, where ωpi is the ion plasma frequency and ωpe is the electron plasma frequency. For a given frequency and applied bias, both Re(Zac) and Im(Zac) are available from Γ. When Re(Zac) is plotted versus Vb, a minimum predicted by theory occurs at φp [Walker et al., Phys. Plasmas 17, 113503 (2010)]. In addition, Im(Zac) appears at, or very near, a maximum at φp. As ne decreases and the sheath expands, the minimum becomes harder to discern. The purpose of this work is to demonstrate that when using network analyzer-based measurements, Γ itself and Im(Zac) and their derivatives are useful as accompanying indicators to Re(Zac) in these difficult cases. We note the difficulties encountered by the most commonly used plasma diagnostic, the Langmuir probe. Spherical probe data is mainly used in this work, although we present limited data for a cylinder and a disk. To demonstrate the effect of lowered density as a function of probe geometry, we compare the cylinder and disk using only the indicator Re(Zac).

  16. Talbot-Lau X-ray Deflectometer electron density diagnostic for laser and pulsed power high energy density plasma experiments

    DOE PAGESBeta

    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Mileham, C.; Begishev, I.; Theobald, W.; Bromage, J.; Regan, S. P.; Klein, S. R.; Munoz-Cordoves, G.; et al

    2016-04-21

    Talbot-Lau X-ray Deflectometry has been developed as an electron density diagnostic for High Energy Density plasmas. The technique can deliver x-ray refraction, attenuation, elemental composition, and scatter information from a single Moiré image. An 8 keV Talbot-Lau interferometer was deployed using laser and x-pinch backlighters. Grating survival and electron density mapping was demonstrated for 25-29 J, 8-30 ps laser pulses using copper foil targets. Moire pattern formation and grating survival was also observed using a copper x-pinch driven at 400 kA, ~1 kA/ns. Lastly, these results demonstrate the potential of TXD as an electron density diagnostic for HED plasmas.

  17. Possible cause of enhancement of electron temperature in high electron density region in the dayside ionosphere

    NASA Astrophysics Data System (ADS)

    Kakinami, Yoshihiro; Watanabe, Shigeto

    2016-07-01

    When neutral atmosphere is ionized by solar EUV, energetic electrons named photoelectrons are emitted. The photoelectrons are primary heat source of electrons in the ionosphere in the daytime. The heating rate of electron by photoelectron is proportion to 0.97 power of electron density (Ne) while the heated electron is cooled through the Column collision with ions, the rate of which rate is square of Ne. Therefore, electron temperature (Te) decreases and approach ion temperature (Ti) with increase of Ne. Ions are also cooled through the collision with neutral spices. Finally, these temperatures (Te, Ti and Tn) show very similar values in high Ne region. However, Te enhancement with increase of Ne is found in the satellite observation at 600 km in the daytime ionosphere [Kakinami et al., 2011]. Similar Ti variation is also found around the magnetic dip equator [Kakinami et al., 2014]. One possible cause of the enhancement of Te is enhacement of Tn with increase Ne because both Ne and Tn increase with increase of solar irradiance flux, F10.7 [Lei et al., 2007]. However, since such the enhancements of Te are seen in any F10.7, it is hard to explain the phenomenon. In this paper, we present correlation between Te (Ti) and Ne obtained by the Incoherent Scatter radar at Jicamarca. The similar correlation, namely positive correlation of Te (Ti) with Ne in high Ne region are found above 300 km. Using the observations and Tn and neutral density calculated with MSIS, the Column collision cooling with ions, and inelastic collision cooling with neutral spices for electron are shown. The heat conduction along the magnetic field line is also estimated by using IRI model. Using these information, we discuss possible cause of the enhancement of Te in the high Ne region. References Kakinami et al. (2011), J. Geophys. Res., doi:10.1029/2011JA016905. Kakinami et al. (2014), J. Geophys. Res., 119, doi:10.1002/2014JA020302. Lei et al.(2007), J. Geophys. Res., doi:10.1029/2006JA012041.

  18. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    NASA Astrophysics Data System (ADS)

    Man-Hong, Zhang

    2016-05-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. Project supported by the National Natural Science Foundation of China (Grant No. 61176080).

  19. Loop Mediated Isothermal Amplification (LAMP) Accurately Detects Malaria DNA from Filter Paper Blood Samples of Low Density Parasitaemias

    PubMed Central

    González, Iveth J.; Polley, Spencer D.; Bell, David; Shakely, Delér; Msellem, Mwinyi I.; Björkman, Anders; Mårtensson, Andreas

    2014-01-01

    Background Loop mediated isothermal amplification (LAMP) provides an opportunity for improved, field-friendly detection of malaria infections in endemic areas. However data on the diagnostic accuracy of LAMP for active case detection, particularly low-density parasitaemias, are lacking. We therefore evaluated the performance of a new LAMP kit compared with PCR using DNA from filter paper blood spots. Methods and Findings Samples from 865 fever patients and 465 asymptomatic individuals collected in Zanzibar were analysed for Pan (all species) and Pf (P. falciparum) DNA with the Loopamp MALARIA Pan/Pf kit. Samples were amplified at 65°C for 40 minutes in a real-time turbidimeter and results were compared with nested PCR. Samples with discordant results between LAMP and nested PCR were analysed with real-time PCR. The real-time PCR corrected nested PCR result was defined as gold standard. Among the 117 (13.5%) PCR detected P. falciparum infections from fever patients (mean parasite density 7491/µL, range 6–782,400) 115, 115 and 111 were positive by Pan-LAMP, Pf-LAMP and nested PCR, respectively. The sensitivities were 98.3% (95%CI 94–99.8) for both Pan and Pf-LAMP. Among the 54 (11.6%) PCR positive samples from asymptomatic individuals (mean parasite density 10/µL, range 0–4972) Pf-LAMP had a sensitivity of 92.7% (95%CI 80.1–98.5) for detection of the 41 P. falciparum infections. Pan-LAMP had sensitivities of 97% (95%CI 84.2–99.9) and 76.9% (95%CI 46.2–95) for detection of P. falciparum and P. malariae, respectively. The specificities for both Pan and Pf-LAMP were 100% (95%CI 99.1–100) in both study groups. Conclusion Both components of the Loopamp MALARIA Pan/Pf detection kit revealed high diagnostic accuracy for parasite detection among fever patients and importantly also among asymptomatic individuals of low parasite densities from minute blood volumes preserved on filter paper. These data support LAMPs potential role for improved detection of low-density

  20. Ligand identification using electron-density map correlations

    SciTech Connect

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

    2007-01-01

    An automated ligand-fitting procedure is applied to (F{sub o} − F{sub c})exp(iϕ{sub c}) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F{sub o} − F{sub c})exp(iϕ{sub c}) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule.

  1. Reconstructed three-dimensional electron momentum density in lithium: A Compton scattering study

    NASA Astrophysics Data System (ADS)

    Tanaka, Yoshikazu; Sakurai, Y.; Stewart, A. T.; Shiotani, N.; Mijnarends, P. E.; Kaprzyk, S.; Bansil, A.

    2001-01-01

    The three-dimensional electron momentum density ρ(p) in Li is reconstructed via a direct Fourier transform method which is free from functional assumptions concerning the shape of ρ(p). For this purpose, 12 high-resolution Compton profiles are measured, and corresponding highly accurate computations carried out within the band theory framework. Extensive comparisons between the ρ(p)'s reconstructed from the theoretical and experimental profiles with each other and with the true (without reconstruction) underlying computed ρ(p) are used to gain insight into the accuracy of our procedures, and to delineate the effects of various parameters (filtering, resolution, etc.) on the reconstructed ρ(p). The propagation of errors is considered in detail, and a general formula appropriate for the present direct Fourier method is derived. The experimental ρ(p) (in comparison to the theoretical results) shows a substantially more smeared out break at the Fermi momentum pf, and a shift of spectral weight from below to above pf, clearly indicating the importance of electron correlation effects beyond the local-density approximation for a proper description of the ground-state momentum density. The question of deducing Fermi-surface radii in terms of the position of the inflection point in the slope of ρ(p) in the presence of finite resolution is examined at length. The experimental Fermi surface and its asphericity is in good overall accord with theoretical predictions, except that band theory predicts a bulging of the Fermi surface along the [110] direction, which is greater than seen in the measurements; however, our analysis suggests that the set of 12 directions used in the present experiments may not be optimal (in number or orientations) for observing this rather localized Fermi-surface feature.

  2. Electron density dependence of impedance probe plasma potential measurements

    SciTech Connect

    Walker, D. N.; Blackwell, D. D.; Amatucci, W. E.

    2015-08-15

    In earlier works, we used spheres of various sizes as impedance probes in demonstrating a method of determining plasma potential, φ{sub p}, when the probe radius is much larger than the Debye length, λ{sub D}. The basis of the method in those works [Walker et al., Phys. Plasmas 13, 032108 (2006); ibid. 15, 123506 (2008); ibid. 17, 113503 (2010)] relies on applying a small amplitude signal of fixed frequency to a probe in a plasma and, through network analyzer-based measurements, determining the complex reflection coefficient, Γ, for varying probe bias, V{sub b}. The frequency range of the applied signal is restricted to avoid sheath resonant effects and ion contributions such that ω{sub pi} ≪ ω ≪ ω{sub pe}, where ω{sub pi} is the ion plasma frequency and ω{sub pe} is the electron plasma frequency. For a given frequency and applied bias, both Re(Z{sub ac}) and Im(Z{sub ac}) are available from Γ. When Re(Z{sub ac}) is plotted versus V{sub b}, a minimum predicted by theory occurs at φ{sub p} [Walker et al., Phys. Plasmas 17, 113503 (2010)]. In addition, Im(Z{sub ac}) appears at, or very near, a maximum at φ{sub p}. As n{sub e} decreases and the sheath expands, the minimum becomes harder to discern. The purpose of this work is to demonstrate that when using network analyzer-based measurements, Γ itself and Im(Z{sub ac}) and their derivatives are useful as accompanying indicators to Re(Z{sub ac}) in these difficult cases. We note the difficulties encountered by the most commonly used plasma diagnostic, the Langmuir probe. Spherical probe data is mainly used in this work, although we present limited data for a cylinder and a disk. To demonstrate the effect of lowered density as a function of probe geometry, we compare the cylinder and disk using only the indicator Re(Z{sub ac})

  3. Density-functional theory study of gramicidin A ion channel geometry and electronic properties

    PubMed Central

    Todorović, Milica; Bowler, David R.; Gillan, Michael J.; Miyazaki, Tsuyoshi

    2013-01-01

    Understanding the mechanisms underlying ion channel function from the atomic-scale requires accurate ab initio modelling as well as careful experiments. Here, we present a density functional theory (DFT) study of the ion channel gramicidin A (gA), whose inner pore conducts only monovalent cations and whose conductance has been shown to depend on the side chains of the amino acids in the channel. We investigate the ground state geometry and electronic properties of the channel in vacuum, focusing on their dependence on the side chains of the amino acids. We find that the side chains affect the ground state geometry, while the electrostatic potential of the pore is independent of the side chains. This study is also in preparation for a full, linear scaling DFT study of gA in a lipid bilayer with surrounding water. We demonstrate that linear scaling DFT methods can accurately model the system with reasonable computational cost. Linear scaling DFT allows ab initio calculations with 10 000–100 000 atoms and beyond, and will be an important new tool for biomolecular simulations. PMID:24068174

  4. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    NASA Astrophysics Data System (ADS)

    Xu, Zhongnan; Joshi, Yogesh V.; Raman, Sumathy; Kitchin, John R.

    2015-04-01

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  5. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    SciTech Connect

    Xu, Zhongnan; Kitchin, John R.; Joshi, Yogesh V.; Raman, Sumathy

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  6. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.

    PubMed

    De Proft, F; Van Alsenoy, C; Peeters, A; Langenaeker, W; Geerlings, P

    2002-09-01

    In the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density, constructed by superimposing the isolated atom electron densities placed on the positions the atoms have in the molecule. A maximal conservation of the information of the isolated atoms in the atoms-in-molecules is thereby secured. Atomic charges, atomic dipole moments, and Fukui functions resulting from the Hirshfeld partitioning of the electron density are computed for a large series of molecules. In a representative set of organic and hypervalent molecules, they are compared with other commonly used population analysis methods. The expected bond polarities are recovered, but the charges are much smaller compared to other methods. Condensed Fukui functions for a large number of molecules, undergoing an electrophilic or a nucleophilic attack, are computed and compared with the HOMO and LUMO densities, integrated over the Hirshfeld atoms in molecules. PMID:12116389

  7. Measurements of electron density profiles using an angular filter refractometer

    SciTech Connect

    Haberberger, D. Ivancic, S.; Hu, S. X.; Boni, R.; Barczys, M.; Craxton, R. S.; Froula, D. H.

    2014-05-15

    A novel diagnostic technique, angular filter refractometry (AFR), has been developed to characterize high-density, long-scale-length plasmas relevant to high-energy-density physics experiments. AFR measures plasma densities up to 10{sup 21} cm{sup −3} with a 263-nm probe laser and is used to study the plasma expansion from CH foil and spherical targets that are irradiated with ∼9 kJ of ultraviolet (351-nm) laser energy in a 2-ns pulse. The data elucidate the temporal evolution of the plasma profile for the CH planar targets and the dependence of the plasma profile on target radius for CH spheres.

  8. Toward Accurate Reaction Energetics for Molecular Line Growth at Surface: Quantum Monte Carlo and Density Functional Theory Calculations

    SciTech Connect

    Kanai, Y; Takeuchi, N

    2009-10-14

    We revisit the molecular line growth mechanism of styrene on the hydrogenated Si(001) 2x1 surface. In particular, we investigate the energetics of the radical chain reaction mechanism by means of diffusion quantum Monte Carlo (QMC) and density functional theory (DFT) calculations. For the exchange correlation (XC) functional we use the non-empirical generalized-gradient approximation (GGA) and meta-GGA. We find that the QMC result also predicts the intra dimer-row growth of the molecular line over the inter dimer-row growth, supporting the conclusion based on DFT results. However, the absolute magnitudes of the adsorption and reaction energies, and the heights of the energy barriers differ considerably between the QMC and DFT with the GGA/meta-GGA XC functionals.

  9. High-energy-density electron beam from interaction of two successive laser pulses with subcritical-density plasma

    NASA Astrophysics Data System (ADS)

    Wang, J. W.; Yu, W.; Yu, M. Y.; Xu, H.; Ju, J. J.; Luan, S. X.; Murakami, M.; Zepf, M.; Rykovanov, S.

    2016-02-01

    It is shown by particle-in-cell simulations that a narrow electron beam with high energy and charge density can be generated in a subcritical-density plasma by two consecutive laser pulses. Although the first laser pulse dissipates rapidly, the second pulse can propagate for a long distance in the thin wake channel created by the first pulse and can further accelerate the preaccelerated electrons therein. Given that the second pulse also self-focuses, the resulting electron beam has a narrow waist and high charge and energy densities. Such beams are useful for enhancing the target-back space-charge field in target normal sheath acceleration of ions and bremsstrahlung sources, among others.

  10. A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?

    PubMed

    Loco, Daniele; Jurinovich, Sandro; Di Bari, Lorenzo; Mennucci, Benedetta

    2016-01-14

    We present and discuss a simple and fast computational approach to the calculation of electronic circular dichroism spectra of nucleic acids. It is based on a exciton model in which the couplings are obtained in terms of the full transition-charge distributions, as resulting from TDDFT methods applied on the individual nucleobases. We validated the method on two systems, a DNA G-quadruplex and a RNA β-hairpin whose solution structures have been accurately determined by means of NMR. We have shown that the different characteristics of composition and structure of the two systems can lead to quite important differences in the dependence of the accuracy of the simulation on the excitonic parameters. The accurate reproduction of the CD spectra together with their interpretation in terms of the excitonic composition suggest that this method may lend itself as a general computational tool to both predict the spectra of hypothetic structures and define clear relationships between structural and ECD properties. PMID:26646952

  11. Compensation method for obtaining accurate, sub-micrometer displacement measurements of immersed specimens using electronic speckle interferometry

    PubMed Central

    Fazio, Massimo A.; Bruno, Luigi; Reynaud, Juan F.; Poggialini, Andrea; Downs, J. Crawford

    2012-01-01

    We proposed and validated a compensation method that accounts for the optical distortion inherent in measuring displacements on specimens immersed in aqueous solution. A spherically-shaped rubber specimen was mounted and pressurized on a custom apparatus, with the resulting surface displacements recorded using electronic speckle pattern interferometry (ESPI). Point-to-point light direction computation is achieved by a ray-tracing strategy coupled with customized B-spline-based analytical representation of the specimen shape. The compensation method reduced the mean magnitude of the displacement error induced by the optical distortion from 35% to 3%, and ESPI displacement measurement repeatability showed a mean variance of 16 nm at the 95% confidence level for immersed specimens. The ESPI interferometer and numerical data analysis procedure presented herein provide reliable, accurate, and repeatable measurement of sub-micrometer deformations obtained from pressurization tests of spherically-shaped specimens immersed in aqueous salt solution. This method can be used to quantify small deformations in biological tissue samples under load, while maintaining the hydration necessary to ensure accurate material property assessment. PMID:22435090

  12. The density matrix functional approach to electron correlation: dynamic and nondynamic correlation along the full dissociation coordinate.

    PubMed

    Mentel, Ł M; van Meer, R; Gritsenko, O V; Baerends, E J

    2014-06-01

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH(+), and Li2 molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark. PMID:24907988

  13. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    NASA Astrophysics Data System (ADS)

    Mentel, Ł. M.; van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2014-06-01

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH+, and Li2 molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  14. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    SciTech Connect

    Mentel, Ł. M.; Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-06-07

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  15. Reconstructive approaches to one- and two-electron density matrix theory

    NASA Astrophysics Data System (ADS)

    Herbert, John Michael

    Novel computational methods for electronic structure theory are explored, in which the fundamental variable is either the one- or the two-electron reduced density matrix (1- or 2-RDM), rather than the electronic wavefunction. A unifying theme among these methods is density matrix reconstruction, that is, decoupling approximations that express higher-order density matrices as functionals of lower-order ones. On the 2-RDM side, a connected (extensive) version of the Contracted Schrodinger Equation (CSE) is developed, in which the basic unknowns are the RDM cumulants through order four. Reconstruction functionals that neglect the 3- and 4-RDM cumulants are examined and revealed to be significantly less accurate than suggested by previous minimal-basis results. Exact 3-RDM cumulants for some four-electron systems are calculated and found to be comparable in importance to unconnected products of lower-order cumulants. Decoupling approximations for the 3- and 4-RDM cumulants are developed based upon a renormalized, diagrammatic perturbation theory for the three- and four-particle Green's functions, in which the effective, pairwise interaction is extracted from the two-particle cumulant. Diagram rules suitable for both the time-dependent and time-independent versions of this perturbation theory are derived. Reconstructive approaches to natural orbital (1-RDM) functional theory are also examined, wherein the 2-RDM is parametrized in terms of the natural orbitals and their (generally fractional) occupancies. It is demonstrated, at the theorem level, that proposed "corrected Hartree" and "corrected Hartree-Fock" natural orbital functionals necessarily violate positivity of the 2-RDM, which is closely related to their failure to respect antisymmetry. Calculations demonstrate that negative eigenvalues of the 2-RDM are associated with a large, stabilizing (but ultimately spurious) contribution to the energy. Nevertheless, a partially self-interaction-corrected version of the

  16. Actinide electronic structure based on the Dirac equation and density functional theory

    NASA Astrophysics Data System (ADS)

    Wills, John M.; Mattsson, Ann E.

    2013-03-01

    Density functional theory (DFT) provides a formally predictive basis for predicting the structural properties of actinides. Although available approximations to the exchange/correlation functional provide accurate predictions for many materials, they fail qualitatively and sometimes quantitatively when applied to actinides. Major contributors to this deficiency are an inadequate treatment of confinement physics and an incomplete treatment of relativity in the underlying equations. The development of a functional correctly incorporating confinement physics with a proper treatment of relativity would provide definitive, internally consistent predictions of actinide properties. To enable the development of such a functional and quantify the predictions of currently available functionals, we have developed an efficient first-principles electronic structure method based on the Dirac equation. Results are compared with current methods, and the implications for relativistic density functionals discussed. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  17. Applying artificial neural network to the short-term prediction of electron density structure using GPS occultation data

    NASA Astrophysics Data System (ADS)

    Zeng, Zhen; Hu, Xiong; Zhang, Xunjie

    2002-05-01

    Artificial neural network (ANN) is used for assimilating of GPS ionospheric occulted data in order to take full advantage of the abundant GPS occulted data. A feedforward, full-connected network is chosen based on the back-propagation algorithm. Universal time, latitude, longitude, height, Kp index, and F10.7 solar flux are chosen as the input vectors of the network while the electron density as the output vectors. The GPS occultation data on May 24th, 1996 were taken as training samples to train an ANN, and then the well-trained ANN was used to predict the electron density on 25th. Comparison of the predicted results and observed data demonstrated that ANN is a promising method in assimilating the GPS occulted data to establish the ionospheric weather prediction model. Furthermore, the accurate and abundant observations are essential for ensuring the good performance of ANN.

  18. A density functional study of the electronic structure and spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes.

    PubMed

    Drew, Simon C; Young, Charles G; Hanson, Graeme R

    2007-04-01

    The electron paramagnetic resonance spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes based upon the tris(pyrazolyl)borate ligand, together with their molybdenyl analogues, are calculated using density functional theory. The electronic g matrix and 95Mo hyperfine matrix are calculated as second-order response properties from the coupled-perturbed Kohn-Sham equations. The scalar relativistic zero-order regular approximation (ZORA) is used with an all-electron basis and an accurate mean-field spin-orbit operator which includes all one- and two-electron terms. The principal values and relative orientations of the g and A interaction matrices obtained from the experimental spectra in a previous EPR study are compared with those obtained from unrestricted Kohn-Sham calculations at the BP86 and B3LYP level, and the latter are found to be in good quantitative agreement. A quasi-restricted approach is used to analyze the influence of the various molecular orbitals on g and A. In all complexes the ground state magnetic orbital is dX2-Y2-based and the orientation of the A matrix is directly related to the orientation of this orbital. The largest single contribution to the orientation of the g matrix arises from the spin-orbit coupling of the dYZ-based lowest-unoccupied molecular orbital into the ground state. A number of smaller, cumulative charge-transfer contributions augment the d-d contributions. A comparison of the theoretical EPR parameters obtained using both crystallographic and gas-phase geometry-optimized structures of Tp*MoO(bdt) (Tp* = hydrotris(3,5-dimethylpyrazol-1-yl)borate, bdt = 1,2-benzenedithiolate) suggests a correspondence between the metal-dithiolate fold angle and the angle of noncoincidence between g and A. PMID:17305330

  19. Parameterization of an interfacial force field for accurate representation of peptide adsorption free energy on high-density polyethylene

    PubMed Central

    Abramyan, Tigran M.; Snyder, James A.; Yancey, Jeremy A.; Thyparambil, Aby A.; Wei, Yang; Stuart, Steven J.; Latour, Robert A.

    2015-01-01

    Interfacial force field (IFF) parameters for use with the CHARMM force field have been developed for interactions between peptides and high-density polyethylene (HDPE). Parameterization of the IFF was performed to achieve agreement between experimental and calculated adsorption free energies of small TGTG–X–GTGT host–guest peptides (T = threonine, G = glycine, and X = variable amino-acid residue) on HDPE, with ±0.5 kcal/mol agreement. This IFF parameter set consists of tuned nonbonded parameters (i.e., partial charges and Lennard–Jones parameters) for use with an in-house-modified CHARMM molecular dynamic program that enables the use of an independent set of force field parameters to control molecular behavior at a solid–liquid interface. The R correlation coefficient between the simulated and experimental peptide adsorption free energies increased from 0.00 for the standard CHARMM force field parameters to 0.88 for the tuned IFF parameters. Subsequent studies are planned to apply the tuned IFF parameter set for the simulation of protein adsorption behavior on an HDPE surface for comparison with experimental values of adsorbed protein orientation and conformation. PMID:25818122

  20. Electron density distribution in the organic superconductor (TMTSF)/sub 2/AsF/sub 6/

    SciTech Connect

    Wudl, F.; Nalewajek, D.; Troup, J.M.; Extine, M.W.

    1983-10-28

    Excellent crystals of (TMTSF)/sub 2/AsF/sub 6/ (TMTSF, tetramethyltetraselenafulvalene) were employed to obtain x-ray diffraction data for a determination of the electron density distribution in this organic superconductor. Electron density was observed between molecules in a stack of donors of an organic metal and between certain interstack selenium atoms of these donors.

  1. Concept for using laser beams to measure electron density in plasmas

    NASA Technical Reports Server (NTRS)

    Longo, S. E.

    1966-01-01

    Concept is proposed for using laser beams as a means of measuring electron density at various points in flame or plasma exhausts. Measurement of the electron density is obtained by detecting reflected waves in the plasma that were activated by the laser.

  2. Synopsis of D- and E-region electron densities during the energy budget campaign

    NASA Technical Reports Server (NTRS)

    Friedrich, M.; Baker, K. D.; Brekke, A.; Dickinson, P. H. G.; Dumbs, A.; Grandal, B.; Thrane, E. V.; Smith, L. G.; Torkar, K. M.

    1982-01-01

    Electron density profiles from ground-based and rocket-borne measurements conducted at three sites in northern Scandinavia under various degrees of geophysical disturbances are presented. These data are checked against an instantaneous picture of the ionospheric absorption obtained via the dense riometer network. A map of the riometer absorption and measured electron densities over Scandinavia is given.

  3. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    SciTech Connect

    Hedegård, Erik Donovan Knecht, Stefan; Reiher, Markus; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  4. The forbidden S II electron density distribution over the planetary nebula NGC 7009

    NASA Astrophysics Data System (ADS)

    Meaburn, J.; Walsh, J. R.

    1981-08-01

    Electron densities have been measured from [S ii] 6716/6731 A line ratios for a grid of points over the surface of the planetary nebula NGC 7009 using a photon counting detector. The radial dependence of the electron density has been modelled, and the relationship provides possible evidence that the planetary nebula shell is driven by a strong stellar wind

  5. Materials for high-density electronic packaging and interconnection

    NASA Technical Reports Server (NTRS)

    1990-01-01

    Electronic packaging and interconnections are the elements that today limit the ultimate performance of advanced electronic systems. Materials in use today and those becoming available are critically examined to ascertain what actions are needed for U.S. industry to compete favorably in the world market for advanced electronics. Materials and processes are discussed in terms of the final properties achievable and systems design compatibility. Weak points in the domestic industrial capability, including technical, industrial philosophy, and political, are identified. Recommendations are presented for actions that could help U.S. industry regain its former leadership position in advanced semiconductor systems production.

  6. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    NASA Astrophysics Data System (ADS)

    van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.

  7. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    SciTech Connect

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω{sub α} and oscillator strengths f{sub α} for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω{sub α}(R) curves along the bond dissociation coordinate R for the molecules LiH, Li{sub 2}, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate.

  8. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems.

    PubMed

    van Meer, R; Gritsenko, O V; Baerends, E J

    2014-01-14

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ωα and oscillator strengths fα for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ωα(R) curves along the bond dissociation coordinate R for the molecules LiH, Li2, and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate. PMID:24437859

  9. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods

    NASA Astrophysics Data System (ADS)

    Kapil, V.; VandeVondele, J.; Ceriotti, M.

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats.

  10. Electron-pair densities in position and momentum spaces for multi-determinant wavefunctions

    NASA Astrophysics Data System (ADS)

    Koga, Toshikatsu; Matsuyama, Hisashi

    1998-09-01

    The electronic intracule (relative motion) and extracule (centre-of-mass motion) densities are electron-pair densities which characterize the motion of a pair of electrons in atoms and molecules. A unified method is presented for the evaluation of these electron-pair densities in both position and momentum spaces for wavefunctions expressed as linear combinations of Slater determinants. Detailed expressions are developed for atomic systems where angular integrations can be performed analytically. Interesting relations between atomic intracule and extracule densities and between their moments are discussed. An illustrative application of the results is given for the 0953-4075/31/17/005/img1 and 0953-4075/31/17/005/img2 states of the helium atom, and the first calculations are reported for the singlet-triplet differences in the extracule densities and in the momentum-space intracule density.

  11. Measurement of electron density by Stark broadening in an ablative pulsed plasma thruster

    SciTech Connect

    Liu Feng; Nie Zongfu; Xu Xu; Zhou Qianhong; Li Linsen; Liang Rongqing

    2008-09-15

    Electron density was measured by Stark broadening in an ablative pulsed plasma thruster. The asymmetrical deconvolution is used to obtain Stark broadening. The result shows that the electron density in the discharge channel is 2.534x10{sup 22} m{sup -3} when the discharge energy is 5 J and the measured electron temperature is 18 000 K, and it is in excellent agreement with other experimental and theoretical data. The electron density in the discharge channel increases very minimally with increasing discharge energy.

  12. Device and method for electron beam heating of a high density plasma

    DOEpatents

    Thode, Lester E.

    1981-01-01

    A device and method for relativistic electron beam heating of a high density plasma in a small localized region. A relativistic electron beam generator produces a high voltage electron beam which propagates along a vacuum drift tube and is modulated to initiate electron bunching within the beam. The beam is then directed through a low density gas chamber which provides isolation between the vacuum modulator and the relativistic electron beam target. The relativistic beam is then applied to a high density target plasma which typically comprises DT, DD, hydrogen boron or similar thermonuclear gas at a density of 10.sup.17 to 10.sup.20 electrons per cubic centimeter. The target plasma is ionized prior to application of the electron beam by means of a laser or other preionization source. Utilizing a relativistic electron beam with an individual particle energy exceeding 3 MeV, classical scattering by relativistic electrons passing through isolation foils is negligible. As a result, relativistic streaming instabilities are initiated within the high density target plasma causing the relativistic electron beam to efficiently deposit its energy into a small localized region within the high density plasma target.

  13. High density electronic circuit and process for making

    DOEpatents

    Morgan, William P.

    1999-01-01

    High density circuits with posts that protrude beyond one surface of a substrate to provide easy mounting of devices such as integrated circuits. The posts also provide stress relief to accommodate differential thermal expansion. The process allows high interconnect density with fewer alignment restrictions and less wasted circuit area than previous processes. The resulting substrates can be test platforms for die testing and for multi-chip module substrate testing. The test platform can contain active components and emulate realistic operational conditions, replacing shorts/opens net testing.

  14. High density electronic circuit and process for making

    DOEpatents

    Morgan, W.P.

    1999-06-29

    High density circuits with posts that protrude beyond one surface of a substrate to provide easy mounting of devices such as integrated circuits are disclosed. The posts also provide stress relief to accommodate differential thermal expansion. The process allows high interconnect density with fewer alignment restrictions and less wasted circuit area than previous processes. The resulting substrates can be test platforms for die testing and for multi-chip module substrate testing. The test platform can contain active components and emulate realistic operational conditions, replacing shorts/opens net testing. 8 figs.

  15. Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

    SciTech Connect

    Maurer, Simon A.; Clin, Lucien; Ochsenfeld, Christian

    2014-06-14

    Our recently developed QQR-type integral screening is introduced in our Cholesky-decomposed pseudo-densities Møller-Plesset perturbation theory of second order (CDD-MP2) method. We use the resolution-of-the-identity (RI) approximation in combination with efficient integral transformations employing sparse matrix multiplications. The RI-CDD-MP2 method shows an asymptotic cubic scaling behavior with system size and a small prefactor that results in an early crossover to conventional methods for both small and large basis sets. We also explore the use of local fitting approximations which allow to further reduce the scaling behavior for very large systems. The reliability of our method is demonstrated on test sets for interaction and reaction energies of medium sized systems and on a diverse selection from our own benchmark set for total energies of larger systems. Timings on DNA systems show that fast calculations for systems with more than 500 atoms are feasible using a single processor core. Parallelization extends the range of accessible system sizes on one computing node with multiple cores to more than 1000 atoms in a double-zeta basis and more than 500 atoms in a triple-zeta basis.

  16. Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods.

    PubMed

    Ratcliff, Laura E; Grisanti, Luca; Genovese, Luigi; Deutsch, Thierry; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang; Beljonne, David; Cornil, Jérôme

    2015-05-12

    A fast and accurate scheme has been developed to evaluate two key molecular parameters (on-site energies and transfer integrals) that govern charge transport in organic supramolecular architecture devices. The scheme is based on a constrained density functional theory (CDFT) approach implemented in the linear-scaling BigDFT code that exploits a wavelet basis set. The method has been applied to model disordered structures generated by force-field simulations. The role of the environment on the transport parameters has been taken into account by building large clusters around the active molecules involved in the charge transfer. PMID:26574411

  17. Longitudinal and Hemispheric Variations of Nighttime E-Layer Electron Density in the Auroral Zone

    NASA Astrophysics Data System (ADS)

    Luan, X.; Wang, W.; Dou, X.; Burns, A. G.; Yue, X.

    2014-12-01

    The longitudinal patterns of nighttime E layer electron density in the auroral zone are analyzed in both hemispheres using COSMIC observation under quiet and solar minimum conditions. These l patterns are compared with the variations of particle precipitating energy flux from TIMED/GUVI under similar geophysical conditions, and also the solar radiation source of the auroral E layer are discussed. Our main conclusions are: (1) the nighttime maximum E-layer electron density presents pronounced longitudinal variations in the auroral zone, which depends on seasons and hemispheres. In local winter of both hemispheres and in northern equinox, maximum electron density is located in most western sectors within magnetic longitudes of 120-360°E. In local summer of both hemispheres and in southern equinox, greater the electron density occurs in a wide longitudinal sector centered at 0°E. (2) Hemispheric asymmetry occurs in auroral E layer electron density in all seasons, including equinox. In local winter, the maximum density of the northern hemisphere is much higher than that of southern hemisphere. In equinox, the longitudinal patterns of the electron density are out of phase between the two hemispheres. (3) The effects of the auroral precipitation are dominant in building the E layer electron density in the auroral zone for all seasons, except in southern summer in sector of 300-90°E MLON, where strong solar radiation takes place.

  18. Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

    SciTech Connect

    Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

    2011-11-15

    Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N{sub 2} improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.

  19. Electron Temperature and Density Variation Due To Temporal Evolution of Nano Particle Growth in RF Silane Plasma

    SciTech Connect

    Chai, K. B.; Seon, C. R.; Choe, W.; Park, S.; Chung, C. W.

    2008-09-07

    Nano particles, generated in various processing plasmas, have been extensively studied for applications in the fabrication of microelectronics devices. However, studies to find the relation between the particle parameters (particle size and density) and the plasma parameters (electron temperature and density) have been limited because of the availability of the appropriate diagnostic method. The utilization of Langmuir probes are limited in many cases due to the probe tip contamination and the presence of abundant negative ions and particles. In this work, measurements of electron temperature and ion density were performed in rf silane plasmas using a floating probe, which allows an accurate measurement even under harsh plasma environments. The size and density of nano particles were measured by the laser light scattering and the laser extinction method at various gas pressures. It was found that the temporal evolution of the particle growth played a significant role in changing the plasma parameters due to the electron and ion fluxes to the particles. The relation between the plasma parameters and the particle parameters was described by a power balance equation including the power loss to the particle surface.

  20. Simulation of electron beam from two strip electron guns and control of power density by rotation of gun

    NASA Astrophysics Data System (ADS)

    Sahu, G. K.; Baruah, S.; Thakur, K. B.

    2012-11-01

    Electron beam is preferably used for large scale evaporation of refractory materials. Material evaporation from a long and narrow source providing a well collimated wedge shaped atomic beam has applications in isotopic purification of metals relevant to nuclear industry. The electron beam from an electron gun with strip type filament provides a linear heating source. However, the high power density of the electron beam can lead to turbulence of the melt pool and undesirable splashing of molten metal. For obtaining quiet surface evaporation, the linear electron beam is generally scanned along its length. To further reduce the power density to maintain quiet evaporation the width of the vapour source can be controlled by rotating the electron gun on its plane, thereby scanning an inclined beam over the molten pool. The rotation of gun has further advantages. When multiple strip type electron guns are used for scaling up evaporation length, a dark zone appears between two beams due to physical separation of adjacent guns. This dark zone can be reduced by rotating the gun and thereby bringing two adjacent beams closer. The paper presented here provides the simulation results of the electron beam trajectory and incident power density originating from two strip electron guns by using in-house developed code. The effect of electron gun rotation on the electron beam trajectory and power density is studied. The simulation result is experimentally verified with the image of molten pool and heat affected zone taken after experiment. This technique can be gainfully utilized in controlling the time averaged power density of the electron beam and obtaining quiet evaporation from the metal molten pool.

  1. Double-hybrid density functional theory for excited electronic states of molecules

    NASA Astrophysics Data System (ADS)

    Grimme, Stefan; Neese, Frank

    2007-10-01

    Double-hybrid density functionals are based on a mixing of standard generalized gradient approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and a perturbative second-order correlation part (PT2) that is obtained from the Kohn-Sham (GGA) orbitals and eigenvalues. This virtual orbital-dependent functional (dubbed B2PLYP) contains only two empirical parameters that describe the mixture of HF and GGA exchange (ax) and of the PT2 and GGA correlation (ac), respectively. Extensive testing has recently demonstrated the outstanding accuracy of this approach for various ground state problems in general chemistry applications. The method is extended here without any further empirical adjustments to electronically excited states in the framework of time-dependent density functional theory (TD-DFT) or the closely related Tamm-Dancoff approximation (TDA-DFT). In complete analogy to the ground state treatment, a scaled second-order perturbation correction to configuration interaction with singles (CIS(D)) wave functions developed some years ago by Head-Gordon et al. [Chem. Phys. Lett. 219, 21 (1994)] is computed on the basis of density functional data and added to the TD(A)-DFT/GGA excitation energy. The method is implemented by applying the resolution of the identity approximation and the efficiency of the code is discussed. Extensive tests for a wide variety of molecules and excited states (of singlet, triplet, and doublet multiplicities) including electronic spectra are presented. In general, rather accurate excitation energies (deviations from reference data typically <0.2eV) are obtained that are mostly better than those from standard functionals. Still, systematic errors are obtained for Rydberg (too low on average by about 0.3eV) and charge-transfer transitions but due to the relatively large ax parameter (0.53), B2PLYP outperforms most other functionals in this respect. Compared to conventional HF-based CIS(D), the method is more robust in

  2. Quantification of the error induced on Langmuir probe determined electron temperature and density due to an RF plasma potential

    NASA Astrophysics Data System (ADS)

    Kafle, Nischal; Donovan, David; Martin, Elijah

    2015-11-01

    An RF plasma potential can significantly effect the IV characteristic of a Langmuir probe if not properly compensated. A substantial research effort in the low temperature plasma community has been carried out to determine this effect and how to achieve the required compensation for accurate measurements. However, quantification of the error induced on the extracted electron temperature and density from an uncompensated Langmuir probe due to an RF plasma potential has not been explored. The research presented is the first attempt to quantify this error in terms of RF plasma potential magnitude, electron temperature, and electron density. The Langmuir probe IV characteristic was simulated using empirical formulas fitted to the Laframboise simulation results. The RF effected IV characteristic was simulated by adding a sinusoidal variation to the plasma potential and computing the time average numerically. The error induced on the electron temperature and density was determined by fitting the RF effected IV characteristic to the empirical formulas representing the standard Laframboise simulation results. Experimental results indicating the accuracy of this quantification will be presented.

  3. High-energy-density electron jet generation from an opening gold cone filled with near-critical-density plasma

    SciTech Connect

    Yu, T. P. Shao, F. Q.; Zou, D. B.; Ge, Z. Y.; Zhang, G. B.; Wang, W. Q.; Li, X. H.; Liu, J. X.; Ouyang, J. M.; Yu, W.; Luan, S. X.; Wang, J. W.; Wong, A. Y.

    2015-01-14

    By using two-dimensional particle-in-cell simulations, we propose a scheme for strong coupling of a petawatt laser with an opening gold cone filled with near-critical-density plasmas. When relevant parameters are properly chosen, most laser energy can be fully deposited inside the cone with only 10% leaving the tip opening. Due to the asymmetric ponderomotive acceleration by the strongly decayed laser pulse, high-energy-density electrons with net laser energy gain are accumulated inside the cone, which then stream out of the tip opening continuously, like a jet. The jet electrons are fully relativistic, with speeds around 0.98−0.998 c and densities at 10{sup 20}/cm{sup 3} level. The jet can keep for a long time over 200 fs, which may have diverse applications in practice.

  4. Role of density gradient driven trapped electron mode turbulence in the H-mode inner core with electron heating

    NASA Astrophysics Data System (ADS)

    Ernst, D. R.; Burrell, K. H.; Guttenfelder, W.; Rhodes, T. L.; Dimits, A. M.; Bravenec, R.; Grierson, B. A.; Holland, C.; Lohr, J.; Marinoni, A.; McKee, G. R.; Petty, C. C.; Rost, J. C.; Schmitz, L.; Wang, G.; Zemedkun, S.; Zeng, L.

    2016-05-01

    A series of DIII-D [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] low torque quiescent H-mode experiments show that density gradient driven trapped electron mode (DGTEM) turbulence dominates the inner core of H-mode plasmas during strong electron cyclotron heating (ECH). Adding 3.4 MW ECH doubles Te/Ti from 0.5 to 1.0, which halves the linear DGTEM critical density gradient, locally reducing density peaking, while transport in all channels displays extreme stiffness in the density gradient. This suggests that fusion α-heating may degrade inner core confinement in H-mode plasmas with moderate density peaking and low collisionality, with equal electron and ion temperatures, key conditions expected in burning plasmas. Gyrokinetic simulations using GYRO [J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] (and GENE [Jenko et al., Phys. Plasmas 7, 1904 (2000)]) closely match not only particle, energy, and momentum fluxes but also density fluctuation spectra from Doppler backscattering (DBS), with and without ECH. Inner core DBS density fluctuations display discrete frequencies with adjacent toroidal mode numbers, which we identify as DGTEMs. GS2 [Dorland et al., Phys. Rev. Lett. 85, 5579 (2000)] predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q0>qmin>1 .

  5. Limitation of secondary electron multiplier non-linearity on accurate U-Th isotopic determination by MC-ICP-MS

    NASA Astrophysics Data System (ADS)

    Shen, C.; Wu, C.; Gallet, S.; Cheng, H.; Edwards, R.; Hsieh, Y.; Lin, K.

    2008-12-01

    Contemporary multicollector-inductively coupled plasma mass spectrometry (MC-ICP-MS) with discrete dynode secondary electron multipliers (SEMs) can offer U-Th isotopic determinations with subpermil-permil- level precision in femtogram quantities. However, accurate isotopic measurement requires fully understanding SEM mass and intensity biases. In additional to dead-time effect, Richter et al (2001, Int. J. Mass Spectrom., 206, 105-127) reported a nonlinearity on SEMs produced by ETP and MasCom for count rates > 20 thousand counts per second (cps). We evaluated the possible biases for ion beams of 500- 1,600,000 cps on a latest MasCom SEM, SEV TE-Z/17, with more effective ion optical acceptance area (>50%) and better peak shape than previous models, used in a MC-ICP-MS, Thermo Fisher NEPTUNE. With the retarding potential quadruple lens (RPQ) turned off, ion beam intensity can be biased by only dead- time effect, which can be precisely corrected online or offline. With the RPQ on, two additional biases, an exponential-like increase of ion beam intensity from 100-100,000 s cps and an apparent dead-time effect (-2 to 2 ns) at high count rates, are observed. They are likely caused by the slightly defocused ions with a wide kinetic energy spread of ~5 eV, 10 times worse than that with thermal source, passing through the RPQ lens to the SEM, which is installed behind the focal plane. Fortunately, the two biases, which are stable during the daily measurements with the same settings of inlet system, source lenses, zoom optics, and RPQ, can be corrected effectively offline to earn accurate U-Th isotopic measurement.

  6. Electron acceleration by laser wakefield and x-ray emission at moderate intensity and density in long plasmas

    SciTech Connect

    Ferrari, H. E.; Lifschitz, A. F.; Maynard, G.; Cros, B.

    2011-08-15

    The dynamics of electron acceleration by laser wakefield and the associated x-rays emission in long plasmas are numerically investigated for parameters close to the threshold of laser self-focusing. The plasma length is set by the use of dielectric capillary tubes that confine the gas and the laser energy. Electrons self-injection and acceleration to the 170 MeVs are obtained for densities as low as 5 x 10{sup 18} cm{sup -3} and a moderate input intensity (0.77 x 10{sup 18} W/cm{sup 2}). The associated x-ray emission at the exit of the capillary tube is shown to be an accurate diagnostic of the electrons self-injection and acceleration process.

  7. Decay of the electron number density in the nitrogen afterglow using a hairpin resonator probe

    NASA Astrophysics Data System (ADS)

    Siefert, Nicholas S.; Ganguly, Biswa N.; Sands, Brian L.; Hebner, Greg A.

    2006-08-01

    A hairpin resonator was used to measure the electron number density in the afterglow of a nitrogen glow discharge (p=0.25-0.75Torr). Electron number densities were measured using a time-dependent approach similar to the approach used by Spencer et al. [J. Phys. D 20, 923 (1987)]. The decay time of the electron number density was used to determine the electron temperature in the afterglow, assuming a loss of electrons via ambipolar diffusion to the walls. The electron temperature in the near afterglow remained between 0.4 and 0.6eV, depending on pressure. This confirms the work by Guerra et al. [IEEE Trans. Plasma. Sci. 31, 542 (2003)], who demonstrated experimentally and numerically that the electron temperature stays significantly above room temperature via superelastic collisions with highly vibrationally excited ground state molecules and metastables, such as AΣu+3.

  8. Accurate characterization and understanding of interface trap density trends between atomic layer deposited dielectrics and AlGaN/GaN with bonding constraint theory

    SciTech Connect

    Ramanan, Narayanan; Lee, Bongmook; Misra, Veena

    2015-06-15

    Many dielectrics have been proposed for the gate stack or passivation of AlGaN/GaN based metal oxide semiconductor heterojunction field effect transistors, to reduce gate leakage and current collapse, both for power and RF applications. Atomic Layer Deposition (ALD) is preferred for dielectric deposition as it provides uniform, conformal, and high quality films with precise monolayer control of film thickness. Identification of the optimum ALD dielectric for the gate stack or passivation requires a critical investigation of traps created at the dielectric/AlGaN interface. In this work, a pulsed-IV traps characterization method has been used for accurate characterization of interface traps with a variety of ALD dielectrics. High-k dielectrics (HfO{sub 2}, HfAlO, and Al{sub 2}O{sub 3}) are found to host a high density of interface traps with AlGaN. In contrast, ALD SiO{sub 2} shows the lowest interface trap density (<2 × 10{sup 12 }cm{sup −2}) after annealing above 600 °C in N{sub 2} for 60 s. The trend in observed trap densities is subsequently explained with bonding constraint theory, which predicts a high density of interface traps due to a higher coordination state and bond strain in high-k dielectrics.

  9. Calibrating the High Density Magnetic Port within Tissue Expanders to Achieve more Accurate Dose Calculations for Postmastectomy Patients with Immediate Breast Reconstruction

    NASA Astrophysics Data System (ADS)

    Jones, Jasmine; Zhang, Rui; Heins, David; Castle, Katherine

    In postmastectomy radiotherapy, an increasing number of patients have tissue expanders inserted subpectorally when receiving immediate breast reconstruction. These tissue expanders are composed of silicone and are inflated with saline through an internal metallic port; this serves the purpose of stretching the muscle and skin tissue over time, in order to house a permanent implant. The issue with administering radiation therapy in the presence of a tissue expander is that the port's magnetic core can potentially perturb the dose delivered to the Planning Target Volume, causing significant artifacts in CT images. Several studies have explored this problem, and suggest that density corrections must be accounted for in treatment planning. However, very few studies accurately calibrated commercial TP systems for the high density material used in the port, and no studies employed fusion imaging to yield a more accurate contour of the port in treatment planning. We compared depth dose values in the water phantom between measurement and TPS calculations, and we were able to overcome some of the inhomogeneities presented by the image artifact by fusing the KVCT and MVCT images of the tissue expander together, resulting in a more precise comparison of dose calculations at discrete locations. We expect this method to be pivotal in the quantification of dose distribution in the PTV. Research funded by the LS-AMP Award.

  10. Electron density measurement of inductively coupled plasmas by terahertz time-domain spectroscopy (THz-TDS)

    SciTech Connect

    Ando, Ayumi; Kurose, Tomoko; Kitano, Katsuhisa; Hamaguchi, Satoshi; Reymond, Vivien; Kitahara, Hideaki; Takano, Keisuke; Hangyo, Masanori; Tani, Masahiko

    2011-10-01

    The electron densities of argon inductively coupled plasmas were measured by terahertz time-domain spectroscopy (THz-TDS). At a low pressure, the electron densities were also measured with a Langmuir-type double probe and the validity of THz-TDS electron-density measurement in a plasma has been corroborated. As the input radio-frequency (RF) power increases, the plasma density and gas temperature increase, which makes the probe measurement less reliable or even impossible, due to the large heat load to the probe surface. On the contrary, the THz-TDS measurement is unaffected by the gas temperature and becomes more reliable due to the higher electron density at higher input power for plasma generation.

  11. Depth profile characterization technique for electron density in GaN films by infrared reflectance spectroscopy

    NASA Astrophysics Data System (ADS)

    Kamijoh, Takaaki; Ma, Bei; Morita, Ken; Ishitani, Yoshihiro

    2016-05-01

    Infrared reflectance spectroscopy is a noncontact measurement method for carrier density and mobility. In this article, the model determination procedure of layer-type nonuniform electron distribution is investigated, since the spectrum fitting hitherto has been conducted on the basis of a multilayer model defined in advance. A simplified case of a high-electron-density GaN layer embedded in a GaN matrix is mainly studied. The following procedure is found to be applicable. The first step is the determination of the high-density layer position in the vicinity of the surface, in the middle region, or in the vicinity of the interface. This is followed by the specification of the sheet electron density and the layer thickness of the high-density region. It is found that this procedure is also applicable to the characterization of two-dimensional electron gases in the vicinity of AlGaN/GaN heterointerfaces.

  12. Electron-electron cusp condition and asymptotic behavior for the Pauli potential in pair density functional theory.

    PubMed

    Nagy, A; Amovilli, C

    2008-03-21

    In the ground state, the pair density n can be determined by solving a single auxiliary equation of a two-particle problem. Electron-electron cusp condition and asymptotic behavior for the Pauli potential of the effective potential of the two-particle equation are presented. PMID:18361562

  13. Electron-positron momentum density in TTF-TCNQ

    NASA Astrophysics Data System (ADS)

    Ishibashi, Shoji; Manuel, Alfred A.; Hoffmann, Ludger; Bechgaard, Klaus

    1997-01-01

    We present measurements of the positron two-dimensional angular correlation of annihilation radiation (2D-ACAR) in TTF-TCNQ. We report also theoretical simulations of the 2D-ACAR in which the electron wave functions were expressed as TTF or TCNQ molecular orbitals obtained from self-consistent quantum chemical calculations. The positron wave function was calculated taking the charge transfer from TTF to TCNQ as a parameter. The best agreement with the experiment is obtained for a charge transfer of 0.7 electrons from the TTF to the TCNQ molecules. This is larger than the value of 0.55 obtained from a study of the Kohn anomaly. We investigate also the shape and position of the Fermi surface and conclude that a simple planar Fermi surface is consistent with our measurements.

  14. Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods.

    PubMed

    Fosso-Tande, Jacob; Nguyen, Truong-Son; Gidofalvi, Gergely; DePrince, A Eugene

    2016-05-10

    A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated using configuration-interaction-driven methods. Density fitting or Cholesky decomposition approximations to the electron repulsion integral tensor allow for the simultaneous optimization of large numbers of external orbitals. We have tested the implementation by evaluating singlet-triplet energy gaps in the linear polyacene series and two dinitrene biradical compounds. For the acene series, we report computations that involve active spaces consisting of as many as 50 electrons in 50 orbitals and the simultaneous optimization of 1892 orbitals. For the dinitrene compounds, we find that the singlet-triplet gaps obtained from v2RDM-driven CASSCF with partial three-electron N-representability conditions agree with those obtained from configuration-interaction-driven approaches to within one-third of 1 kcal mol(-1). When enforcing only the two-electron N-representability conditions, v2RDM-driven CASSCF yields less accurate singlet-triplet energy gaps in these systems, but the quality of the results is still far superior to those obtained from standard single-reference approaches. PMID:27065086

  15. Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

    NASA Astrophysics Data System (ADS)

    Neese, Frank; Wennmohs, Frank; Hansen, Andreas

    2009-03-01

    Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have been popular in the 1970s and 1980s and have yielded excellent results for small molecules. Recently, interest in CEPA and CPF methods has been renewed. It has been shown that these methods lead to competitive thermochemical, kinetic, and structural predictions. They greatly surpass second order Møller-Plesset and popular density functional theory based approaches in accuracy and are intermediate in quality between CCSD and CCSD(T) in extended benchmark studies. In this work an efficient production level implementation of the closed shell CEPA and CPF methods is reported that can be applied to medium sized molecules in the range of 50-100 atoms and up to about 2000 basis functions. The internal space is spanned by localized internal orbitals. The external space is greatly compressed through the method of pair natural orbitals (PNOs) that was also introduced by the pioneers of the CEPA approaches. Our implementation also makes extended use of density fitting (or resolution of the identity) techniques in order to speed up the laborious integral transformations. The method is called local pair natural orbital CEPA (LPNO-CEPA) (LPNO-CPF). The implementation is centered around the concepts of electron pairs and matrix operations. Altogether three cutoff parameters are introduced that control the size of the significant pair list, the average number of PNOs per electron pair, and the number of contributing basis functions per PNO. With the conservatively chosen default values of these thresholds, the method recovers about 99.8% of the canonical correlation energy. This translates to absolute deviations from the canonical result of only a few kcal mol-1. Extended numerical test calculations demonstrate that LPNO-CEPA (LPNO-CPF) has essentially the same accuracy as parent CEPA (CPF) methods for thermochemistry, kinetics, weak interactions, and potential energy surfaces but is up to 500

  16. Statistical Averages of F-Layer Electron Density, Electron Temperature and Ion Temperature Over Millstone Hill

    NASA Astrophysics Data System (ADS)

    Zhang, S.; Holt, J. M.; Goncharenko, L.

    2001-12-01

    All Millstone Hill incoherent scatter radar data collected since 1978 are available through the Madrigal Database at MIT Haystack Observatory. A set of empirical models for basic and derived incoherent scatter parameters, including electron density Ne, electron and ion temperatures Te and Ti, electric field and parallel ion drift is being developed from this extensive dataset. Such models of the average behavior of key ionosphere-thermosphere (IT) parameters, based on long term accumulated data, are important for space weather studies not only in terms of quantitative descriptions of the IT system but also in terms of clarifying several outstanding scientific problems. This paper presents Ne, Te and Ti averages in the ionospheric F-layer from which local empirical models can be generated. We sort every parameter measured locally into bins. The binning parameters are local time (0000-2400 LT), the day of year (season), and altitude (150-1000 km). Each data point belongs to a certain bin and has corresponding solar flux index F107 and geomagnetic index Ap. For each bin, a multiple regression is performed for a function including (1) the constant term, (2) linear effect terms of F107 and (3) Ap, and (4) the F107 and Ap cross effect term, to give a set of fitting coefficients, such that our model of bin averages is keyed to F107 and Ap. The deviations of actual data from the model represent the remaining day-to-day variability. We will present the data distribution of each bin and discuss the main features of our averages and models.

  17. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics

    NASA Astrophysics Data System (ADS)

    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Theobald, W.; Mileham, C.; Begishev, I. A.; Bromage, J.; Regan, S. P.

    2016-02-01

    X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 1023 cm-3 in a low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. The 50 ± 15 μm spatial resolution achieved across the full field of view was found to be limited by the x-ray source-size, similar to conventional radiography.

  18. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics

    DOE PAGESBeta

    Valdivia, M. P.; Stutman, D.; Stoeckl, C.; Theobald, W.; Mileham, C.; Begishev, I. A.; Bromage, J.; Regan, S. P.

    2016-02-10

    X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 1023 cm₋3 in amore » low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. We found the 50 ± 15 μm spatial resolution achieved across the full field of view was limited by the x-ray source-size, similar to conventional radiography.« less

  19. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics.

    PubMed

    Valdivia, M P; Stutman, D; Stoeckl, C; Theobald, W; Mileham, C; Begishev, I A; Bromage, J; Regan, S P

    2016-02-01

    X-ray phase-contrast techniques can measure electron density gradients in high-energy-density plasmas through refraction induced phase shifts. An 8 keV Talbot-Lau interferometer consisting of free standing ultrathin gratings was deployed at an ultra-short, high-intensity laser system using K-shell emission from a 1-30 J, 8 ps laser pulse focused on thin Cu foil targets. Grating survival was demonstrated for 30 J, 8 ps laser pulses. The first x-ray deflectometry images obtained under laser backlighting showed up to 25% image contrast and thus enabled detection of electron areal density gradients with a maximum value of 8.1 ± 0.5 × 10(23) cm(-3) in a low-Z millimeter sized sample. An electron density profile was obtained from refraction measurements with an error of <8%. The 50 ± 15 μm spatial resolution achieved across the full field of view was found to be limited by the x-ray source-size, similar to conventional radiography. PMID:26931847

  20. High-Altitude High-Latitude Electron-Density and Magnetic-Field Enhancements Observed during Magnetic Storms - Including the Storm of 17 April 2002

    NASA Technical Reports Server (NTRS)

    Benson, Robert F.; Bilitza, Dieter; Grebowsky, Joseph M.; Truhlik, Vladimir; Wang, Yongli; Reinisch, Bodo W.

    2009-01-01

    In addition to the spectacular remote measurements from the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE) satellite [Burch, Space Sci. Rev., 2003], the Radio Plasma Imager (RPI) on IMAGE had the capability of making accurate magnetospheric local electron-density and magnetic-field determinations in addition to obtaining remote electron-density profiles [Reinisch et al., GRL, 2001; Benson et al., JGR, 2003]. These determinations were made using interleaved passive and active modes of operation of the RPI; the former were used to produce dynamic spectra and the latter to produce plasmagrams during active sounding. The plasmagrams of particular interest in this investigation were produced during the apogee (8 RE) portion of the IMAGE orbit when the RPI often operated in a high-resolution mode (300 Hz frequency steps) designed for accurate frequency measurements of sounder-stimulated plasma resonances. Here we present examples from 2001 and 2002, when the IMAGE apogee was at high latitudes, of large increase the electron density and magnetic-field intensity (relative to quiet control conditions) during magnetic storms. During the 17 April 2002 storm, the electron density increased by about a factor of 4 and the magnetic-field intensity increased by nearly a factor of 2. During the much larger storm of 31 March 2001, the RPI data presented in Osherovich et al. [2007] indicates that the electron density increased by about a factor of 10.

  1. [Determination of electron density in atmospheric pressure radio frequency dielectric barrier discharges by Stark broadening].

    PubMed

    Li, Sen; Liu, Zhong-wei; Chen, Qiang; Liu, Fu-ping; Wang, Zheng-duo; Yang, Li-zhen

    2012-01-01

    The use of high frequency power to generate plasma at atmospheric pressure is a relatively new development. An apparatus of atmospheric pressure radio frequency dielectric barrier discharge was constructed. Plasma emission based measurement of electron density in discharge columns from Stark broadening Ar is discribed. The spacial profile of electron density was studied. In the middle of the discharge column, as the input power increases from 138 to 248 W, the electron density rises from 4.038 x 10(21) m(-3) to 4.75 x 10(21) m(-3). PMID:22497121

  2. Numerical solution for Nagumo's equation for the electron density in photorefractive materials

    NASA Astrophysics Data System (ADS)

    Magaña, Fernando

    2005-03-01

    We study the distribution of the electron density in a photorefractive material, using a set of nonlinear partial differential equations, that describes the physical response of photorefractive systems under inhomogeneous ilumination based on the band transport model, proposed by Kukhtarev et al. (Ferroelectrics, vol. 22, 949 (1979)). Assuming that the electron density only depends of x coordinate and taking a constant external electric field E in the same x coordinate we find that the electron density obeys a Nagumo's equation whose solution is soliton type.

  3. Wavefront-sensor-based electron density measurements for laser-plasma accelerators

    SciTech Connect

    Plateau, Guillaume; Matlis, Nicholas; Geddes, Cameron; Gonsalves, Anthony; Shiraishi, Satomi; Lin, Chen; van Mourik, Reinier; Leemans, Wim

    2010-02-20

    Characterization of the electron density in laser produced plasmas is presented using direct wavefront analysis of a probe laser beam. The performance of a laser-driven plasma-wakefield accelerator depends on the plasma wavelength, hence on the electron density. Density measurements using a conventional folded-wave interferometer and using a commercial wavefront sensor are compared for different regimes of the laser-plasma accelerator. It is shown that direct wavefront measurements agree with interferometric measurements and, because of the robustness of the compact commercial device, have greater phase sensitivity, straightforward analysis, improving shot-to-shot plasma-density diagnostics.

  4. Simultaneous measurement of core electron temperature and density fluctuations during electron cyclotron heating on DIII-D

    SciTech Connect

    White, A. E.; Schmitz, L.; Peebles, W. A.; Rhodes, T. L.; Carter, T. A.; McKee, G. R.; Shafer, M. W.; Staebler, G. M.; Burrell, K. H.; DeBoo, J. C.; Prater, R.

    2010-02-15

    New measurements show that long-wavelength (k{sub t}hetarho{sub s}<0.5) electron temperature fluctuations can play an important role in determining electron thermal transport in low-confinement mode (L-mode) tokamak plasmas. In neutral beam-heated L-mode tokamak plasmas, electron thermal transport and the amplitude of long-wavelength electron temperature fluctuations both increase in cases where local electron cyclotron heating (ECH) is used to modify the plasma profiles. In contrast, the amplitude of simultaneously measured long-wavelength density fluctuations does not significantly increase. Linear stability analysis indicates that the ratio of the trapped electron mode (TEM) to ion temperature gradient (ITG) mode growth rates increases in the cases with ECH. The increased importance of the TEM drive relative to the ITG mode drive in the cases with ECH may be associated with the increases in electron thermal transport and electron temperature fluctuations.

  5. An improved inversion for FORMOSAT-3/COSMIC ionosphere electron density profiles

    NASA Astrophysics Data System (ADS)

    Pedatella, N. M.; Yue, X.; Schreiner, W. S.

    2015-10-01

    An improved method to retrieve electron density profiles from Global Positioning System (GPS) radio occultation (RO) data is presented and applied to Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC) observations. The improved inversion uses a monthly grid of COSMIC F region peak densities (NmF2), which are obtained via the standard Abel inversion, to aid the Abel inversion by providing information on the horizontal gradients in the ionosphere. This lessens the impact of ionospheric gradients on the retrieval of GPS RO electron density profiles, reducing the dominant error source in the standard Abel inversion. Results are presented that demonstrate the NmF2 aided retrieval significantly improves the quality of the COSMIC electron density profiles. Improvements are most notable at E region altitudes, where the improved inversion reduces the artificial plasma cave that is generated by the Abel inversion spherical symmetry assumption at low latitudes during the daytime. Occurrence of unphysical negative electron densities at E region altitudes is also reduced. Furthermore, the NmF2 aided inversion has a positive impact at F region altitudes, where it results in a more distinct equatorial ionization anomaly. COSMIC electron density profiles inverted using our new approach are currently available through the University Corporation for Atmospheric Research COSMIC Data Analysis and Archive Center. Owing to the significant improvement in the results, COSMIC data users are encouraged to use electron density profiles based on the improved inversion rather than those inverted by the standard Abel inversion.

  6. Superheavy Element Chemistry by Relativistic Density Functional Theory Electronic Structure Modeling

    NASA Astrophysics Data System (ADS)

    Zaitsevskii, A. V.; Polyaev, A. V.; Demidov, Yu. A.; Mosyagin, N. S.; Lomachuk, Yu. V.; Titov, A. V.

    2015-06-01

    Two-component density functional theory in its non-collinear formulation combined with the accurate relativistic electronic structure model defined by shape-consistent small-core pseudopotentials (PP/RDFT) provides a robust basis of efficient computational schemes for predicting energetic and structural properties of complex polyatomic systems including superheavy elements (SHEs). Because of the exceptional role of thermochromatography in the experiments on the "chemical" identification of SHEs with atomic numbers Z ≥ 112, we focus on the description of the adsorption of single SHE atoms on the surfaces of solids through cluster modeling of adsorption complexes. In some cases our results differ significantly from those of previous theoretical studies. The results of systematic comparative studies on chemical bonding in simple molecules of binary compounds of SHEs and their nearest homologs with most common light elements, obtained at the PP/RDFT level and visualized through the "chemical graphs", provide the understanding of the general chemistry of SHEs which at present cannot be derived from the experimental data. These results are used to discuss the main trends in changing chemical properties of the elements in the given group of the periodic table and demonstrate the specificity of SHEs.

  7. Electron density characterization by use of a broadband x-ray-compatible wave-front sensor.

    PubMed

    Baker, K L; Brase, J; Kartz, M; Olivier, S S; Sawvel, B; Tucker, J

    2003-02-01

    The use of a Hartmann wave-front sensor to accurately measure the line-integrated electron density gradients formed in laser-produced and z-pinch plasma experiments is examined. This wave-front sensor may be used with a soft-x-ray laser as well as with incoherent line emission at multikilovolt x-ray energies. This diagnostic is significantly easier to use than interferometery and moiré deflectometry, both of which have been demonstrated with soft-x-ray lasers. This scheme is experimentally demonstrated in the visible region by use of a Shack-Hartmann wave-front sensor and a liquid-crystal spatial light modulator to simulate a phase profile that could occur when an x-ray probe passes through a plasma. The merits of using a Hartmann sensor include a wide dynamic range, broadband or low-coherence-length light capability, high x-ray efficiency, two-dimensional gradient determination, multiplexing capability, and experimental simplicity. Hartmann sensors could also be utilized for wavelength testing of extreme-ultraviolet lithography components and x-ray phase imaging of biological specimens. PMID:12656314

  8. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems.

    PubMed

    Sun, Jianwei; Perdew, John P; Yang, Zenghui; Peng, Haowei

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound. PMID:27208927

  9. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  10. High Energy Density Science with Ultrarelativistic Electron Beams

    NASA Astrophysics Data System (ADS)

    Joshi, Chan

    2001-10-01

    An intense, high-energy electron or positron beam can have focused intensities rivaling those of today's most powerful lasers. For example, the 5 ps (FWHM), 50 GeV beam at the Stanford Linear Accelerator Center at 1 kA and focused to a 3 micron rms spot size gives intensities of > 10^20 W/cm^2 at a repetition rate of 10 Hz. Unlike a ps or fs laser pulse, the particle beam can readily bore through several mm of steel due to the rigidity of its flux component. However, the same particle beam can be manipulated quite strongly by a plasma that is a million times less dense than air! This is because of the incredibly strong collective fields induced in the plasma by the Coulomb force of the beam. The collective fields in turn react back onto the beam leading to many clearly-observable phenomena. The beam can be: (1) deflected leading focusing, defocusing, or even steering of the beam; (2) undulated causing the emission of spontaneous betatron x-ray radiation and; (3) accelerated or de-accelerated by the plasma fields. Using the 28.5 GeV electron and positron beams from the SLAC linac we have carried out a series of experiments that demonstrate clearly the above mentioned effects. The results are compared with theoretical predictions and 3D, one-to-one PIC code simulations using the code OSIRIS. These phenomena may have practical application in future technologies including optical elements in particle beam lines, synchrotron light sources, and ultra-high gradient accelerators.

  11. High energy density plasma science with an ultrarelativistic electron beam

    NASA Astrophysics Data System (ADS)

    Joshi, C.; Blue, B.; Clayton, C. E.; Dodd, E.; Huang, C.; Marsh, K. A.; Mori, W. B.; Wang, S.; Hogan, M. J.; O'Connell, C.; Siemann, R.; Watz, D.; Muggli, P.; Katsouleas, T.; Lee, S.

    2002-05-01

    An intense, high-energy electron or positron beam can have focused intensities rivaling those of today's most powerful laser beams. For example, the 5 ps (full-width, half-maximum), 50 GeV beam at the Stanford Linear Accelerator Center (SLAC) at 1 kA and focused to a 3 micron rms spot size gives intensities of >1020 W/cm-2 at a repetition rate of >10 Hz. Unlike a ps or fs laser pulse which interacts with the surface of a solid target, the particle beam can readily tunnel through tens of cm of steel. However, the same particle beam can be manipulated quite effectively by a plasma that is a million times less dense than air! This is because of the incredibly strong collective fields induced in the plasma by the Coulomb force of the beam. The collective fields in turn react back onto the beam leading to many clearly observable phenomena. The beam paraticles can be: (1) Deflected leading to focusing, defocusing, or even steering of the beam; (2) undulated causing the emission of spontaneous betatron x-ray radiation and; (3) accelerated or decelerated by the plasma fields. Using the 28.5 GeV electron beam from the SLAC linac a series of experiments have been carried out that demonstrate clearly many of the above mentioned effects. The results can be compared with theoretical predictions and with two-dimensional and three-dimensional, one-to-one, particle-in-cell code simulations. These phenomena may have practical applications in future technologies including optical elements in particle beam lines, synchrotron light sources, and ultrahigh gradient accelerators.

  12. Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.

    PubMed

    Hickstein, Daniel D; Cole, Jacqueline M; Turner, Michael J; Jayatilaka, Dylan

    2013-08-14

    The rational design of next-generation optical materials requires an understanding of the connection between molecular structure and the solid-state optical properties of a material. A fundamental challenge is to utilize the accurate structural information provided by X-ray diffraction to explain the properties of a crystal. For years, the multipole refinement has been the workhorse technique for transforming high-resolution X-ray diffraction datasets into the detailed electron density distribution of crystalline material. However, the electron density alone is not sufficient for a reliable calculation of the nonlinear optical properties of a material. Recently, the X-ray constrained wavefunction refinement has emerged as a viable alternative to the multipole refinement, offering several potential advantages, including the calculation of a wide range of physical properties and seeding the refinement process with a physically reasonable starting point. In this study, we apply both the multipole refinement and the X-ray constrained wavefunction technique to four molecules with promising nonlinear optical properties and diverse structural motifs. In general, both techniques obtain comparable figures of merit and generate largely similar electron densities, demonstrating the wide applicability of the X-ray constrained wavefunction method. However, there are some systematic differences between the electron densities generated by each technique. Importantly, we find that the electron density generated using the X-ray constrained wavefunction method is dependent on the exact location of the nuclei. The X-ray constrained wavefunction refinement makes smaller changes to the wavefunction when coordinates from the Hartree-Fock-based Hirshfeld atom refinement are employed rather than coordinates from the multipole refinement, suggesting that coordinates from the Hirshfeld atom refinement allow the X-ray constrained wavefunction method to produce more accurate wavefunctions. We

  13. Modeling electron density distributions from X-ray diffraction to derive optical properties: Constrained wavefunction versus multipole refinement

    NASA Astrophysics Data System (ADS)

    Hickstein, Daniel D.; Cole, Jacqueline M.; Turner, Michael J.; Jayatilaka, Dylan

    2013-08-01

    The rational design of next-generation optical materials requires an understanding of the connection between molecular structure and the solid-state optical properties of a material. A fundamental challenge is to utilize the accurate structural information provided by X-ray diffraction to explain the properties of a crystal. For years, the multipole refinement has been the workhorse technique for transforming high-resolution X-ray diffraction datasets into the detailed electron density distribution of crystalline material. However, the electron density alone is not sufficient for a reliable calculation of the nonlinear optical properties of a material. Recently, the X-ray constrained wavefunction refinement has emerged as a viable alternative to the multipole refinement, offering several potential advantages, including the calculation of a wide range of physical properties and seeding the refinement process with a physically reasonable starting point. In this study, we apply both the multipole refinement and the X-ray constrained wavefunction technique to four molecules with promising nonlinear optical properties and diverse structural motifs. In general, both techniques obtain comparable figures of merit and generate largely similar electron densities, demonstrating the wide applicability of the X-ray constrained wavefunction method. However, there are some systematic differences between the electron densities generated by each technique. Importantly, we find that the electron density generated using the X-ray constrained wavefunction method is dependent on the exact location of the nuclei. The X-ray constrained wavefunction refinement makes smaller changes to the wavefunction when coordinates from the Hartree-Fock-based Hirshfeld atom refinement are employed rather than coordinates from the multipole refinement, suggesting that coordinates from the Hirshfeld atom refinement allow the X-ray constrained wavefunction method to produce more accurate wavefunctions. We

  14. Lowest Π-Π* electronic transitions in linear and two-dimensional polycyclic aromatic hydrocarbons: enhanced electron density edge effect

    NASA Astrophysics Data System (ADS)

    Yadav, Amarjeet; Mishra, P. C.

    2014-04-01

    Polycyclic aromatic hydrocarbons (PAHs) form an important class of molecules as they are ubiquitous, pollute air and cause severe health problems. Lowest vertical π-π* singlet-singlet or triplet-triplet excitation energies and corresponding oscillator strengths were studied for several linear and two-dimensional PAHs employing time-dependent density functional theory. Excited-state electron density, molecular electrostatic potential (MEP) and spin density distributions in the PAHs, along with ground-state chemical hardness, were also studied. It has been found that, generally, excitation energies and oscillator strengths decrease with increase in PAH size, and excitation energies and chemical hardness are strongly linearly correlated. Enhanced electron density edge effect, which was found to occur in the ground states of the molecules, continues to hold in their excited states also. A strong similarity between the ground and π-π* excited-state MEP maps suggests that σ electrons are the main contributors to the enhanced electron density at the edges. Due to their strong electronic absorption transitions in the visible and infrared regions, the PAHs can be used for harnessing solar energy efficiently.

  15. Time-dependent density-functional tight-binding method with the third-order expansion of electron density

    SciTech Connect

    Nishimoto, Yoshio

    2015-09-07

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well.

  16. Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

    PubMed

    Nishimoto, Yoshio

    2015-09-01

    We develop a formalism for the calculation of excitation energies and excited state gradients for the self-consistent-charge density-functional tight-binding method with the third-order contributions of a Taylor series of the density functional theory energy with respect to the fluctuation of electron density (time-dependent density-functional tight-binding (TD-DFTB3)). The formulation of the excitation energy is based on the existing time-dependent density functional theory and the older TD-DFTB2 formulae. The analytical gradient is computed by solving Z-vector equations, and it requires one to calculate the third-order derivative of the total energy with respect to density matrix elements due to the inclusion of the third-order contributions. The comparison of adiabatic excitation energies for selected small and medium-size molecules using the TD-DFTB2 and TD-DFTB3 methods shows that the inclusion of the third-order contributions does not affect excitation energies significantly. A different set of parameters, which are optimized for DFTB3, slightly improves the prediction of adiabatic excitation energies statistically. The application of TD-DFTB for the prediction of absorption and fluorescence energies of cresyl violet demonstrates that TD-DFTB3 reproduced the experimental fluorescence energy quite well. PMID:26342360

  17. Automated determination of electron density from electric field measurements on the Van Allen Probes spacecraft

    NASA Astrophysics Data System (ADS)

    Zhelavskaya, Irina; Kurth, William; Spasojevic, Maria; Shprits, Yuri

    2016-07-01

    We present the Neural-network-based Upper-hybrid Resonance Determination (NURD) algorithm for automatic inference of the electron number density from plasma wave measurements made onboard NASA's Van Allen Probes mission. A feedforward neural network is developed to determine the upper hybrid resonance frequency, f_{uhr}, from electric field measurements, which is then used to calculate the electron number density. In previous missions, the plasma resonance bands were manually identified, and there have been few attempts to do robust, routine automated detections. We describe the design and implementation of the algorithm and perform an initial analysis of the resulting electron number density distribution obtained by applying NURD to 2.5 years of data collected with the EMFISIS instrumentation suite of the Van Allen Probes mission. Densities obtained by NURD are compared to those obtained by another recently developed automated technique and also to an existing empirical plasmasphere and trough density model.

  18. Electron Density Measurements in UV-Preionized XeCl and CO2 Laser Gas Mixtures

    NASA Astrophysics Data System (ADS)

    Takagi, Shigeyuki; Sato, Saburo; Goto, Tatsumi

    1989-11-01

    A Langmuir probe technique has been used to measure electron densities and temperatures in UV-preionized XeCl excimer and CO2 laser gas mixtures in a laser tube. For this experiment, only pin electrodes (preionization sparks) were operated with no discharge between the main electrodes. The measured electron densities were about 108 cm-3 in both the excimer and CO2 laser gases, compared with 1010 cm-3 in pure He gas. The electron density was found to increase due to the proximity of the main electrodes. The coefficients of absorption for excimer and CO2 laser gas were obtained from the characteristics of the electron densities vs the distance from the UV source. Based on the absorption coefficient for XeCl, 0.9 cm-1 atm-1, we propose pin-electrode arrangements for spatially uniform preionization.

  19. The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine

    NASA Astrophysics Data System (ADS)

    Overgaard, J.; Hibbs, D. E.

    2004-09-01

    A multipole description of the electron-density distribution in the two polymorphs of famotidine is given. The electrostatic potential shown on the molecular surfaces provides additional information on molecular reactivity.

  20. High energy density capacitors for power electronic applications using nano-structure multilayer technology

    SciTech Connect

    Barbee, T.W. Jr.; Johnson, G.W.

    1995-09-01

    Power electronics applications are currently limited by capacitor size and performance. Only incremental improvements are anticipated in existing capacitor technologies, while significant performance advances are required in energy density and overall performance to meet the technical needs of the applications which are important for U.S. economic competitiveness. One application, the Power Electronic Building Block (PEBB), promises a second electronics revolution in power electronic design. High energy density capacitors with excellent electrical thermal and mechanical performance represent an enabling technology in the PEBB concept. We propose a continuing program to research and develop LLNL`s nano-structure multilayer technologies for making high voltage, high energy density capacitors. Our controlled deposition techniques are capable of synthesizing extraordinarily smooth sub-micron thick layers of dielectric and conductor materials. We have demonstrated that, with this technology, high voltage capacitors with an order of magnitude improvement in energy density are achievable.

  1. Self-Energy Correction to Momentum-Density Distribution of Positron-Electron Pairs

    NASA Astrophysics Data System (ADS)

    Tang, Z.; Nagai, Y.; Inoue, K.; Toyama, T.; Chiba, T.; Saito, M.; Hasegawa, M.

    2005-03-01

    Positron two-dimensional angular correlation of annihilation radiation (2D ACAR), i.e., the 2D projection of the electron momentum densities sampled by positron, in Si is employed to verify the prediction of the density functional theory within the local-density approximation (LDA). Carefully conducted test shows that the LDA introduces small but definite discrepancies to the 2D-ACAR anisotropies. Self-energy calculation using the GW method indicates that density-fluctuation contributes anisotropic momentum-density correction and thus improves the agreement between theory and experiment. These results provide valuable annotations to the arguments concerning the accuracy and validity of the LDA and GW schemes.

  2. Acceleration of high charge density electron beams in the SLAC linac

    SciTech Connect

    Sheppard, J.C.; Clendenin, J.E.; Jobe, R.K.; Lueth, V.G.; Millich, A.; Ross, M.C.; Seeman, J.T.; Stiening, R.F.

    1984-01-01

    The SLAC Linear Collider (SLC) will require both electron and positron beams of very high charge density and low emittance to be accelerated to about 50 GeV in the SLAC 3-km linac. The linac is in the process of being improved to meet this requirement. The program to accelerate an electron beam of high charge density through the first third of the SLC linac is described and the experimental results are discussed. 7 references, 5 figures.

  3. Measuring the electron density, temperature, and electronegativity in electron beam-generated plasmas produced in argon/SF6 mixtures

    NASA Astrophysics Data System (ADS)

    Boris, D. R.; Fernsler, R. F.; Walton, S. G.

    2015-04-01

    This paper presents measurements of electron density (ne0), electron temperature (Te), and electronegativity (α) in electron beam-generated plasmas produced in mixtures of argon and SF6 using Langmuir probes and plasma resonance spectroscopy. Langmuir probe measurements are analyzed using a model capable of handling multi-component plasmas with both positive and negative ions. Verification of the model is provided through plasma frequency resonance measurements of ne0. The results suggest a simple approach to ascertaining α in negative-ion-containing plasmas using Langmuir probes alone. In addition, modest amounts of SF6 are shown to produce sharp increases in both Te and α in electron beam generated plasmas.

  4. Mapping neutral, ion, and electron number densities within laser-ablated plasma plumes

    NASA Astrophysics Data System (ADS)

    Weaver, I.; Doyle, Liam A.; Martin, G. W.; Riley, Dave; Lamb, M. J.; Graham, William G.; Morrow, Tom; Lewis, Ciaran L. S.

    1998-05-01

    Spatially and temporally varying neutral, ion and electron number densities have been mapped out within laser ablated plasma plumes expanding into vacuum. Ablation of a magnesium target was performed using a KrF laser, 30 ns pulse duration and 248 nm wavelength. During the initial stage of plasma expansion (t electron number densities, for laser power densities on target in the range 1.3 - 3.0 X 108 W/cm2. Later in the plasma expansion (t equals 1 microsecond(s) ) simultaneous absorption and laser induced fluorescence spectroscopy has been used to determine 3D neutral and ion number densities, for a power density equal to 6.7 X 107 W/cm2. Two distinct regions within the plume were identified. One is a fast component (approximately 106 cm-1) consisting of ions and neutrals with maximum number densities observed to be approximately 30 and 4 X 1012 cm-3 respectively, and the second consists of slow moving neutral material at a number density of up to 1015 cm-3. Additionally a Langmuir probe has been used to obtain ion and electron number densities at very late times in the plasma expansion (1 microsecond(s) density on target equal to 6 X 108 W/cm2. Two regions within the plume with different velocities were observed. Within a fast component (approximately 3 X 106 cms-1) electron and ion number densities of the order 5 X 1012 cm-3 were observed and within the second slower component (approximately 106 cms-1) electron and ion number densities of the order 1 - 2 X 1013 cm-3 were determined.

  5. An Accurate Quartic Force Field, Fundamental Frequencies, and Binding Energy for the High Energy Density Material T(d)N4

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Martin, Jan M. L.; Kwak, Dochan (Technical Monitor)

    2002-01-01

    The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all N-14 and N-15 isotopomers of the high energy density material T(sub d)N(sub 4). The computed fundamental frequencies show beyond doubt that the bands observed in a matrix isolation experiment by Radziszewski and coworkers are not due to different isotopomers of T(sub d)N(sub 4). The most sophisticated thermochemical calculations to date yield a N(sub 4) -> 2N(sub 2) heat of reaction of 182.22 +/- 0.5 kcal/mol at 0 K (180.64 +/- 0.5 at 298 K). It is hoped that the data reported herein will aid in the ultimate detection of T(sub d)N(sub 4).

  6. Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30

    NASA Astrophysics Data System (ADS)

    Adidharma, Hertanto; Tan, Sugata P.

    2016-07-01

    Canonical Monte Carlo simulations on face-centered cubic (FCC) and hexagonal closed packed (HCP) Lennard-Jones (LJ) solids are conducted at very low temperatures (0.10 ≤ T∗ ≤ 1.20) and high densities (0.96 ≤ ρ∗ ≤ 1.30). A simple and robust method is introduced to determine whether or not the cutoff distance used in the simulation is large enough to provide accurate thermodynamic properties, which enables us to distinguish the properties of FCC from that of HCP LJ solids with confidence, despite their close similarities. Free-energy expressions derived from the simulation results are also proposed, not only to describe the properties of those individual structures but also the FCC-liquid, FCC-vapor, and FCC-HCP solid phase equilibria.

  7. Determination of accurate electron chiral asymmetries in fenchone and camphor in the VUV range: sensitivity to isomerism and enantiomeric purity.

    PubMed

    Nahon, Laurent; Nag, Lipsa; Garcia, Gustavo A; Myrgorodska, Iuliia; Meierhenrich, Uwe; Beaulieu, Samuel; Wanie, Vincent; Blanchet, Valérie; Géneaux, Romain; Powis, Ivan

    2016-05-14

    Photoelectron circular dichroism (PECD) manifests itself as an intense forward/backward asymmetry in the angular distribution of photoelectrons produced from randomly-oriented enantiomers by photoionization with circularly-polarized light (CPL). As a sensitive probe of both photoionization dynamics and of the chiral molecular potential, PECD attracts much interest especially with the recent performance of related experiments with visible and VUV laser sources. Here we report, by use of quasi-perfect CPL VUV synchrotron radiation and using a double imaging photoelectron/photoion coincidence (i(2)PEPICO) spectrometer, new and very accurate values of the corresponding asymmetries on showcase chiral isomers: camphor and fenchone. These data have additionally been normalized to the absolute enantiopurity of the sample as measured by a chromatographic technique. They can therefore be used as benchmarking data for new PECD experiments, as well as for theoretical models. In particular we found, especially for the outermost orbital of both molecules, a good agreement with CMS-Xα PECD modeling over the whole VUV range. We also report a spectacular sensitivity of PECD to isomerism for slow electrons, showing large and opposite asymmetries when comparing R-camphor to R-fenchone (respectively -10% and +16% around 10 eV). In the course of this study, we could also assess the analytical potential of PECD. Indeed, the accuracy of the data we provide are such that limited departure from perfect enantiopurity in the sample we purchased could be detected and estimated in excellent agreement with the analysis performed in parallel via a chromatographic technique, establishing a new standard of accuracy, in the ±1% range, for enantiomeric excess measurement via PECD. The i(2)PEPICO technique allows correlating PECD measurements to specific parent ion masses, which would allow its application to analysis of complex mixtures. PMID:27095534

  8. The first in situ electron temperature and density measurements of the Martian nightside ionosphere

    NASA Astrophysics Data System (ADS)

    Fowler, C. M.; Andersson, L.; Ergun, R. E.; Morooka, M.; Delory, G.; Andrews, D. J.; Lillis, Robert J.; McEnulty, T.; Weber, T. D.; Chamandy, T. M.; Eriksson, A. I.; Mitchell, D. L.; Mazelle, C.; Jakosky, B. M.

    2015-11-01

    The first in situ nightside electron density and temperature profiles at Mars are presented as functions of altitude and local time (LT) from the Langmuir Probe and Waves (LPW) instrument on board the Mars Atmosphere and Volatile EvolutioN (MAVEN) mission spacecraft. LPW is able to measure densities as low as ˜100 cm-3, a factor of up to 10 or greater improvement over previous measurements. Above 200 km, near-vertical density profiles of a few hundred cubic centimeters were observed for almost all nightside LT, with the lowest densities and highest temperatures observed postmidnight. Density peaks of a few thousand cubic centimeters were observed below 200 km at all nightside LT. The lowest temperatures were observed below 180 km and approach the neutral atmospheric temperature. One-dimensional modeling demonstrates that precipitating electrons were able to sustain the observed nightside ionospheric densities below 200 km.

  9. Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

    NASA Astrophysics Data System (ADS)

    van Dam, Hubertus J. J.

    2016-05-01

    Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractional occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Finally, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.

  10. Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices

    DOE PAGESBeta

    Hubertus J. J. van Dam

    2016-05-23

    Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of noninteracting particles, is the workhorse of the theory. The particular form of the Kohn-Sham wave function admits only idempotent one-electron density matrices whereas wave functions of correlated electrons in post-Hartree-Fock methods invariably have fractional occupation numbers. Here we show that by generalizing the orbital concept and introducing a suitable dot product as well as a probability density, a noninteracting system can be chosen that can represent the one-electron density matrix of any system, even one with fractionalmore » occupation numbers. This fictitious system ensures that the exact electron density is accessible within density functional theory. It can also serve as the basis for reduced density matrix functional theory. Moreover, to aid the analysis of the results the orbitals may be assigned energies from a mean-field Hamiltonian. This produces energy levels that are akin to Hartree-Fock orbital energies such that conventional analyses based on Koopmans' theorem are available. Lastly, this system is convenient in formalisms that depend on creation and annihilation operators as they are trivially applied to single-determinant wave functions.« less

  11. Temporal-spatial modeling of electron density enhancement due to successive lightning strokes

    NASA Astrophysics Data System (ADS)

    Lay, Erin H.; Rodger, Craig J.; Holzworth, Robert H.; Cho, Mengu; Thomas, Jeremy N.

    2010-11-01

    We report results on the temporal-spatial modeling of electron density enhancement due to successive lightning strokes. Stroke rates based on World-Wide Lightning Location Network measurements are used as input to an axisymmetric Finite Difference Time Domain model that describes the effect of lightning electromagnetic pulses (EMP) on the ionosphere. Each successive EMP pulse interacts with a modified background ionosphere due to the previous pulses, resulting in a nonlinear electron density perturbation over time that eventually reaches a limiting value. The qualitative ionospheric response to successive EMPs is presented in 2-D, axisymmetric space. Results from this study show that the nonlinear electron density perturbations due to successive lightning strokes must be taken into account and varies with altitude. The limiting maximum electron density is reached earlier in time for higher altitudes, and the most significant effect occurs at 88 km. The limiting modeled electron density profile in the 83-91 km altitude range does not depend on the initial electron density.

  12. Localized electron heating and downstream density rise in expanding helicon plasma

    NASA Astrophysics Data System (ADS)

    Ghosh, Soumen; Barada, Kshitish; Chattopadhyay, Prabal; Ghosh, Joydeep; Bora, Dhiraj

    2015-11-01

    Localized electron heating and downstream density rise have been observed in presence of diverging magnetic fields in a linear expanding helicon plasma system. Axial wave field measurement shows the presence of damped helicon waves with standing wave character folded into it even at low densities (1016 m-3) . Helicon wavelength is just about twice the antenna length and the phase velocity (vp) is almost equal to the speed required for electron impact ionization. Observations advocate the Landau damping heating by the helicon waves, particularly in our low density plasma. Electron heating, confined away from the antenna centre, strongly indicates a source of local power absorption, occurring due to damped helicon waves. Further downstream from the location of electron heating, a density peak is observed. Location of both electron heating and density peaking can be varied by changing the axial magnetic field topology. A comprehensive discussion regarding the cause behind both the localized electron heating and downstream density rise will be discussed in this presentation.

  13. Analysis of the enhanced negative correlation between electron density and electron temperature related to earthquakes

    NASA Astrophysics Data System (ADS)

    Shen, X. H.; Zhang, X.; Liu, J.; Zhao, S. F.; Yuan, G. P.

    2015-04-01

    Ionospheric perturbations in plasma parameters have been observed before large earthquakes, but the correlation between different parameters has been less studied in previous research. The present study is focused on the relationship between electron density (Ne) and temperature (Te) observed by the DEMETER (Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions) satellite during local nighttime, in which a positive correlation has been revealed near the equator and a weak correlation at mid- and low latitudes over both hemispheres. Based on this normal background analysis, the negative correlation with the lowest percent in all Ne and Te points is studied before and after large earthquakes at mid- and low latitudes. The multiparameter observations exhibited typical synchronous disturbances before the Chile M8.8 earthquake in 2010 and the Pu'er M6.4 in 2007, and Te varied inversely with Ne over the epicentral areas. Moreover, statistical analysis has been done by selecting the orbits at a distance of 1000 km and ±7 days before and after the global earthquakes. Enhanced negative correlation coefficients lower than -0.5 between Ne and Te are found in 42% of points to be connected with earthquakes. The correlation median values at different seismic levels show a clear decrease with earthquakes larger than 7. Finally, the electric-field-coupling model is discussed; furthermore, a digital simulation has been carried out by SAMI2 (Sami2 is Another Model of the Ionosphere), which illustrates that the external electric field in the ionosphere can strengthen the negative correlation in Ne and Te at a lower latitude relative to the disturbed source due to the effects of the geomagnetic field. Although seismic activity is not the only source to cause the inverse Ne-Te variations, the present results demonstrate one possibly useful tool in seismo-electromagnetic anomaly differentiation, and a comprehensive analysis with multiple parameters helps to

  14. Density Gradient Stabilization of Electron Temperature Gradient Driven Turbulence in a Spherical Tokamak

    SciTech Connect

    Ren, Y; Mazzucato, E; Guttenfelder, W; Bell, R E; Domier, C W; LeBlanc, B P; Lee, K C; Luhmann Jr, N C; Smith, D R

    2011-03-21

    In this letter we report the first clear experimental observation of density gradient stabilization of electron temperature gradient driven turbulence in a fusion plasma. It is observed that longer wavelength modes, k⊥ρs ≤10, are most stabilized by density gradient, and the stabilization is accompanied by about a factor of two decrease in the plasma effective thermal diffusivity.

  15. Density gradient stabilization of electron temperature gradient driven turbulence in a spherical tokamak.

    PubMed

    Ren, Y; Kaye, S M; Mazzucato, E; Guttenfelder, W; Bell, R E; Domier, C W; LeBlanc, B P; Lee, K C; Luhmann, N C; Smith, D R; Yuh, H

    2011-04-22

    In this Letter we report the first clear experimental observation of density gradient stabilization of electron temperature gradient driven turbulence in a fusion plasma. It is observed that longer wavelength modes, k(⊥)ρ(s) ≲ 10, are most stabilized by density gradient, and the stabilization is accompanied by about a factor of 2 decrease in the plasma effective thermal diffusivity. PMID:21599377

  16. Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

    PubMed Central

    Putz, Mihai V.

    2009-01-01

    The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

  17. Chemical bonding in view of electron charge density and kinetic energy density descriptors.

    PubMed

    Jacobsen, Heiko

    2009-05-01

    Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. PMID:19090572

  18. Thermodiffusion of high-density electron-hole plasmas in semiconductors

    SciTech Connect

    Mahler, G.; Maier, G.; Forchel, A.; Laurich, B.; Sanwald, H.; Schmid, W.

    1981-12-21

    The spatial distributions of temperature and density in electron-hole plasmas in surface-excited semiconductors are investigated with use of linear irreversible thermodynamics and a microscopic plasma theory. Above a certain threshold the density distribution is dominated by a characteristic density, which increases with temperature. Experimental results for Ge, unstressed Si, and Si under high uniaxial stress are in agreement with the theory.

  19. A new method for determining the plasma electron density using optical frequency comb interferometer

    SciTech Connect

    Arakawa, Hiroyuki Tojo, Hiroshi; Sasao, Hajime; Kawano, Yasunori; Itami, Kiyoshi

    2014-04-15

    A new method of plasma electron density measurement using interferometric phases (fractional fringes) of an optical frequency comb interferometer is proposed. Using the characteristics of the optical frequency comb laser, high density measurement can be achieved without fringe counting errors. Simulations show that the short wavelength and wide wavelength range of the laser source and low noise in interferometric phases measurements are effective to reduce ambiguity of measured density.

  20. Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods.

    PubMed

    Kapil, V; VandeVondele, J; Ceriotti, M

    2016-02-01

    The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the nuclei, the cost is still prohibitive when combined with advanced electronic structure methods. Here we present how multiple time step integrators can be combined with ring-polymer contraction techniques (effectively, multiple time stepping in imaginary time) to reduce virtually to zero the overhead of modelling nuclear quantum effects, while describing inter-atomic forces at high levels of electronic structure theory. This is demonstrated for a combination of MP2 and semi-local DFT applied to the Zundel cation. The approach can be seamlessly combined with other methods to reduce the computational cost of path integral calculations, such as high-order factorizations of the Boltzmann operator or generalized Langevin equation thermostats. PMID:26851912

  1. Electron density measurements in a pulse-repetitive microwave discharge in air

    SciTech Connect

    Nikolic, M.; Popovic, S.; Vuskovic, L.; Herring, G. C.; Exton, R. J.

    2011-12-01

    We have developed a technique for absolute measurements of electron density in pulse-repetitive microwave discharges in air. The technique is based on the time-resolved absolute intensity of a nitrogen spectral band belonging to the Second Positive System, the kinetic model and the detailed particle balance of the N{sub 2}C{sup 3}{Pi}{sub u} ({nu} = 0) state. This new approach bridges the gap between two existing electron density measurement methods (Langmuir probe and Stark broadening). The electron density is obtained from the time-dependent rate equation for the population of N{sub 2}C{sup 3}{Pi}{sub u} ({nu} = 0) using recorded waveforms of the absolute C{sup 3}{Pi}{sub u}{yields}B{sup 3}{Pi}{sub g} (0-0) band intensity, the forward and reflected microwave power density. Measured electron density waveforms using numerical and approximated analytical methods are presented for the case of pulse repetitive planar surface microwave discharge at the aperture of a horn antenna covered with alumina ceramic plate. The discharge was generated in air at 11.8 Torr with a X-band microwave generator using 3.5 {mu}s microwave pulses at peak power of 210 kW. In this case, we were able to time resolve the electron density within a single 3.5 {mu}s pulse. We obtained (9.0 {+-} 0.6) x 10{sup 13} cm{sup -3} for the peak and (5.0 {+-} 0.6) x 10{sup 13} cm{sup -3} for the pulse-average electron density. The technique presents a convenient, non-intrusive diagnostic method for local, time-defined measurements of electron density in short duration discharges near atmospheric pressures.

  2. Generation of High-Density Electrons Based on Plasma Grating Induced Bragg Diffraction in Air

    SciTech Connect

    Shi Liping; Li Wenxue; Wang Yongdong; Lu Xin; Ding Liang'en; Zeng Heping

    2011-08-26

    Efficient nonlinear Bragg diffraction was observed as an intense infrared femtosecond pulse was focused on a plasma grating induced by interference between two ultraviolet femtosecond laser pulses in air. The preformed electrons inside the plasma grating were accelerated by subsequent intense infrared laser pulses, inducing further collisional ionization and significantly enhancing the local electron density.

  3. Cross Comparison of Electron Density and Electron Temperature Observations from the DICE CubeSat Langmuir Probes and the Millstone Hill Incoherent Scatter Radar.

    NASA Astrophysics Data System (ADS)

    Swenson, C.; Erickson, P. J.; Crowley, G.; Pilinski, M.; Barjatya, A.; Fish, C. S.

    2014-12-01

    The Dynamic Ionosphere CubeSat Experiment (DICE) consists of two identical 1.5U CubeSats deployed simultaneously from a single P-POD (Poly Picosatellite Orbital Deployer) into the same orbit. Several observational campaigns were planned between the DICE CubeSats and the mid-latitude Millstone Hill Incoherent Scatter Radar (ISR) in order to calibrate the DICE measurements of electron density and electron temperature. In this presentation, we compare in-situ observations from the Dynamic Ionosphere CubeSat Experiment (DICE) and from the Millstone Hill ISR. Both measurements are cross-calibrated against an assimilative model of the global ionospheric electron density. The electron density and electron temperature were obtained for three Millstone Hill DICE overflights (2013-03-12, 2013-03-15, 2013-03-17). We compare the data during quiet and geomagnetically disturbed conditions and find evidence of an storm enhanced density (SED) plume in the topside ionosphere on 2013-03-17 at 19? UTC. During this disturbed interval, American longitude sector high density plasma was convected near 15 SLT towards the noontime cusp. DICE was selected for flight under the NSF "CubeSat-based Science Mission for Space Weather and Atmospheric Research" program. The DICE twin satellites were launched on a Delta II rocket on October 28, 2011. The satellites are flying in a "leader-follower" formation in an elliptical orbit which ranges from 820 to 400 km in altitude. Each satellite carries a fixed-bias DC Langmuir Probe (DCP) to measure in-situ ionospheric plasma densities and a science grade magnetometer to measure DC and AC geomagnetic fields. The purpose of these measurements was to permit accurate identification of storm-time features such as the SED bulge and plume. The mission team combines expertise from ASTRA, Utah State University/Space Dynamics Laboratory (USU/SDL), and Embry-Riddle Aeronautical University. In this paper we present a comparison of data from DICE and Millstone Hill

  4. The topological features of the intracule density of the uniform electron gas

    NASA Astrophysics Data System (ADS)

    Fradera, X.; Sarasola, C.; Ugalde, J. M.; Boyd, R. J.

    1999-05-01

    The Laplacian of the self-consistent-field radial intracule density of the uniform electron gas has been analyzed. It reaches its absolute maximum at the electron-electron coalescence point with a value of 0.3 ρ2, where ρ is the electron charge density. Then, it decreases as the interlectronic distance increases and has an attenuated oscillatory decay at larger distances. Further examination of this function yields an onion-like representation of the spatial structure of the uniform electron gas from the viewpoint of an arbitrary reference electron. Our calculations demonstrate that the radius of the first layer is 13.069 rs and the remaining layers obey a simple relationship with respect to the layer number with a separation of 6.065 rs between adjacent layers.

  5. Role of Density Gradient Driven Trapped Electron Modes in the H-Mode Inner Core with Electron Heating

    NASA Astrophysics Data System (ADS)

    Ernst, D.

    2015-11-01

    We present new experiments and nonlinear gyrokinetic simulations showing that density gradient driven TEM (DGTEM) turbulence dominates the inner core of H-Mode plasmas during strong electron heating. Thus α-heating may degrade inner core confinement in H-Mode plasmas with moderate density peaking. These DIII-D low torque quiescent H-mode experiments were designed to study DGTEM turbulence. Gyrokinetic simulations using GYRO (and GENE) closely match not only particle, energy, and momentum fluxes, but also density fluctuation spectra, with and without ECH. Adding 3.4 MW ECH doubles Te /Ti from 0.5 to 1.0, which halves the linear TEM critical density gradient, locally flattening the density profile. Density fluctuations from Doppler backscattering (DBS) intensify near ρ = 0.3 during ECH, displaying a band of coherent fluctuations with adjacent toroidal mode numbers. GYRO closely reproduces the DBS spectrum and its change in shape and intensity with ECH, identifying these as coherent TEMs. Prior to ECH, parallel flow shear lowers the effective nonlinear DGTEM critical density gradient 50%, but is negligible during ECH, when transport displays extreme stiffness in the density gradient. GS2 predictions show the DGTEM can be suppressed, to avoid degradation with electron heating, by broadening the current density profile to attain q0 >qmin > 1 . A related experiment in the same regime varied the electron temperature gradient in the outer half-radius (ρ ~ 0 . 65) using ECH, revealing spatially coherent 2D mode structures in the Te fluctuations measured by ECE imaging. Fourier analysis with modulated ECH finds a threshold in Te profile stiffness. Supported by the US DOE under DE-FC02-08ER54966 and DE-FC02-04ER54698.

  6. Influence of DE3 tide on the equinoctial asymmetry of the zonal mean ionospheric electron density

    NASA Astrophysics Data System (ADS)

    Ren, Zhipeng; Wan, Weixing; Xiong, Jiangang; Liu, Libo

    2014-12-01

    Through respectively adding September DE3 tide and March DE3 tide at the low boundary of Global Coupled Ionosphere-Thermosphere-Electrodynamics Model, Institute of Geology and Geophysics, Chinese Academy of Sciences (GCITEM-IGGCAS), we simulate the influence of DE3 tide on the equinoctial asymmetry of the zonal mean ionospheric electron density. The influence of DE3 tide on the equinoctial asymmetry of the zonal mean electron density varies with latitude, altitude, and solar activity level. Compared with the density driven by the September DE3 tide, the March DE3 tide mainly decreases the lower ionospheric zonal mean electron density and mainly increases the electron density at higher ionosphere. In the low-latitude ionosphere, DE3 tide drives an equatorial ionization anomaly (EIA) structure at higher ionosphere in the relative difference of zonal mean electron density, which suggests that DE3 tide affects the longitudinal mean equatorial vertical E × B plasma drifts. Although the lower ionospheric equinoctial asymmetry driven by DE3 tide mainly decreases with the increase of solar activity, the asymmetry at higher ionosphere mainly increases with solar activity. However, EIA in equinoctial asymmetry mainly decreases with the increase of solar activity.

  7. Dispersion relations of electron density fluctuations in a Hall thruster plasma, observed by collective light scattering

    SciTech Connect

    Tsikata, S.; Pisarev, V.; Gresillon, D. M.; Lemoine, N.

    2009-03-15

    Kinetic models and numerical simulations of E-vectorxB-vector plasma discharges predict microfluctuations at the scales of the electron cyclotron drift radius and the ion plasma frequency. With the help of a specially designed collective scattering device, the first experimental observations of small-scale electron density fluctuations inside the plasma volume are obtained, and observed in the expected ranges of spatial and time scales. The anisotropy, dispersion relations, form factor, amplitude, and spatial distribution of these electron density fluctuations are described and compared to theoretical expectations.

  8. Reorientation of the Stripe Phase of 2D Electrons by a Minute Density Modulation

    NASA Astrophysics Data System (ADS)

    Mueed, M. A.; Hossain, Md. Shafayat; Pfeiffer, L. N.; West, K. W.; Baldwin, K. W.; Shayegan, M.

    2016-08-01

    Interacting two-dimensional electrons confined in a GaAs quantum well exhibit isotropic transport when the Fermi level resides in the first excited (N =1 ) Landau level. Adding an in-plane magnetic field (B||) typically leads to an anisotropic, stripelike (nematic) phase of electrons with the stripes oriented perpendicular to the B|| direction. Our experimental data reveal how a periodic density modulation, induced by a surface strain grating from strips of negative electron-beam resist, competes against the B||-induced orientational order of the stripe phase. Even a minute (<0.25 %) density modulation is sufficient to reorient the stripes along the direction of the surface grating.

  9. To What Extent are "Atoms in Molecules" Structures of Hydrocarbons Reproducible from the Promolecule Electron Densities?

    PubMed

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-03-24

    The "atoms in molecules" structures of 225 unsubstituted hydrocarbons are derived from both the optimized and the promolecule electron densities. A comparative analysis demonstrates that the molecular graphs derived from these two types of electron densities at the same geometry are equivalent for almost 90 % of the hydrocarbons containing the same number and types of critical points. For the remaining 10 % of molecules, it is demonstrated that by inducing small perturbations, through the variation of the used basis set or slight changes in the used geometry, the emerging molecular graphs from both densities are also equivalent. Interestingly, the (3, -1) critical point between two "non-bonded" hydrogen atoms, which triggered "H-H bonding" controversy is also observed in the promolecule densities of certain hydrocarbons. Evidently, the topology of the electron density is not dictated by chemical bonds or strong interactions and deformations induced by the interactions of atoms in molecules have a quite marginal role, virtually null, in shaping the general traits of the topology of molecular electron densities of the studied hydrocarbons, whereas the key factor is the underlying atomic densities. PMID:26914604

  10. Measurement of power density distribution and beam waist simulation for electron beam

    NASA Astrophysics Data System (ADS)

    Shen, Chunlong; Peng, Yong; Wang, Kehong; Zhou, Qi

    2013-02-01

    The study aims to measure the power density distribution of the electron beam (EB) for further estimating its characteristics. A compact device combining deflection signal controller and current signal acquisition circuit of the EB was built. A software modelling framework was developed to investigate structural parameters of the electron beam. With an iterative algorithm, the functional relationship between the electron beam power and its power density was solved and the corresponding contour map of power density distribution was plotted through isoline tracking approach. The power density distribution of various layers of cross-section beam was reconstructed for beam volume by direct volume rendering technique. The further simulation of beam waist with all-known marching cubes algorithm reveals the evolution of spatial appearance and geometry measurement principle was explained in detail. The study provides an evaluation of promising to replace the traditional idea of EB spatial characteristics.

  11. Analysis of hydrogen-bond interaction potentials from the electron density: Integration of NCI regions

    PubMed Central

    Contreras-García, Julia; Yang, Weitao; Johnson, Erin R.

    2013-01-01

    Hydrogen bonds are of crucial relevance to many problems in chemistry biology and materials science. The recently-developed NCI (Non-Covalent Interactions) index enables real-space visualization of both attractive (van der Waals and hydrogen-bonding) and repulsive (steric) interactions based on properties of the electron density It is thus an optimal index to describe the interplay of stabilizing and de-stabilizing contributions that determine stable minima on hydrogen-bonding potential-energy surfaces (PESs). In the framework of density-functional theory energetics are completely determined by the electron density Consequently NCI will be shown to allow quantitative treatment of hydrogen-bond energetics. The evolution of NCI regions along a PES follows a well-behaved pattern which, upon integration of the electron density is capable of mimicking conventional hydrogen-bond interatomic potentials. PMID:21786796

  12. Effect of q-nonextensive parameter and saturation time on electron density steepening in electron-positron-ion plasmas

    SciTech Connect

    Hashemzadeh, M.

    2015-11-15

    The effect of q-nonextensive parameter and saturation time on the electron density steepening in electron-positron-ion plasmas is studied by particle in cell method. Phase space diagrams show that the size of the holes, and consequently, the number of trapped particles strongly depends on the q-parameter and saturation time. Furthermore, the mechanism of the instability and exchange of energy between electron-positron and electric field is explained by the profiles of the energy density. Moreover, it is found that the q-parameter, saturation time, and electron and positron velocities affect the nonlinear evolution of the electron density which leads to the steepening of its structure. The q-nonextensive parameter or degree of nonextensivity is the relation between temperature gradient and potential energy of the system. Therefore, the deviation of q-parameter from unity indicates the degree of inhomogeneity of temperature or deviation from equilibrium. Finally, using the kinetic theory, a generalized q-dispersion relation is presented for electron-positron-ion plasma systems. It is found that the simulation results in the linear regime are in good agreement with the growth rate results obtained by the kinetic theory.

  13. The evolution of electron density and temperature distributions in the topside ionosphere during magnetic storms

    NASA Technical Reports Server (NTRS)

    Cole, K. D.; Findlay, J. A.

    1974-01-01

    The latitudinal distributions of electron density and temperature during geomagnetic storms in the mid-latitude topside ionosphere are observed to change in a manner than can be related to the evolution of ring current particle populations. The region of auroral precipitation is characterized by correlated increases in electron temperature and density. Equatorwards of this region, there is a broad belt of elevated electron temperatures and depressed electron densities which is usually much broader than any stable auroral red arc distinguishable from the ground, but which is nevertheless the same basic physical phenomenon. The changes of position of this belt can be related to prior bursts of geomagnetic activity and injection of ring current particles into the magnetosphere.

  14. Photochemical response of the nighttime mesosphere to electric field heating—Onset of electron density enhancements

    NASA Astrophysics Data System (ADS)

    Kotovsky, D. A.; Moore, R. C.

    2016-05-01

    Onsets of electron density enhancements in the upper nighttime mesosphere produced by electric field heating of electrons are examined using a photochemical model that accounts for 29 dynamic species via a set of 156 reactions. Physical mechanisms are identified which result in electron density enhancements that continuously increase for up to several seconds after electric field heating, establishing the conditions under which early VLF scattering is either "fast" (<20 ms) or slower (>20 ms, including "slow," ≥500 ms). During heating, O- ions are produced by heterolysis, e- + O2 → e- + O- + O+, and dissociative attachment, e-+ O2 → O- + O. Following heating, a significant proportion of O- ions associatively detach with molecular oxygen, O- + O2 → O3 + e-, and atomic oxygen, O- + O → O2 + e-. If enough O- ions are produced during heating such that O- detachment exceeds electron loss (predominantly attachment, e- + O3 → O2- + O, and/or electron-ion recombination), electron densities will continue to increase after heating has ended. Consequently, the total risetime of electron density enhancements produced by electric field heating is controlled by the duration of the electric field heating and (in some cases) the effects of O- detachment following heating.

  15. Ray tracing technique for global 3-D modeling of ionospheric electron density using GNSS measurements

    NASA Astrophysics Data System (ADS)

    Alizadeh, Mohamad Mahdi; Schuh, Harald; Schmidt, Michael

    2015-06-01

    For space geodetic techniques, operating in microwave band, ionosphere is a dispersive medium; thus, signals traveling through this medium are in the first approximation, affected proportional to the inverse of the square of their frequencies. This effect allows gaining information about the parameters of the ionosphere in terms of total electron content (TEC) or the electron density (Ne). Making use of this phenomenon, space geodetic techniques have turned into a capable tool for studying the ionosphere in the last decades. Up to now, two-dimensional (2-D) models of Vertical TEC (VTEC) have been widely developed and used by different communities; however, due to the fact that these models provide information about the integral of the whole electron content along the vertical or slant raypath, these maps are not useful when information about the ionosphere at different altitude is required. This paper presents a recent study which aims at developing a global 3-D model of the electron density, using measurements from Global Navigation Satellite Systems and by applying the ray tracing technique to the upper atmosphere. The developed modeling approach represents the horizontal variations of the electron density, with two sets of spherical harmonic expansions of degree and order 15. The height dependency of the electron density is represented by a multilayered Chapman profile function for the bottomside and topside ionosphere, and an appropriate model for the plasmasphere. In addition to the geodetic applications of the developed models, within this study, the 3-D models of electron density can include geophysical parameters like maximum electron density and its corresponding height. High-resolution modeling of these parameters allows an improved geophysical interpretation, which is essential in all studies of the upper atmosphere, space weather, and for the solar-terrestrial environment.

  16. Effect of crosslink density on some properties of electron beam-irradiated styrene-butadiene rubber

    NASA Astrophysics Data System (ADS)

    Wang, Qingguo; Wang, Fenlan; Cheng, Kuo

    2009-11-01

    Crosslink densities of electron beam (EB)-irradiated styrene-butadiene rubber (SBR) samples were measured by using a novel magnetic resonance crosslink density spectrometer (MRCDS). With 1,1,1-trimethylolpropane triacrylate (TMPTA) loading increasing, the crosslink density of EB-irradiated SBR increases up to a certain level, and then decreases in the irradiation dose range 50-200 kGy. Tensile strength, elongation at break, thermal stability and pyrolysis products of the EB-irradiated SBR samples with different crosslink densities were also studied in this paper.

  17. Distribution of E/N and N/e/ in a cross-flow electric discharge laser. [electric field to neutral gas density and electron number density

    NASA Technical Reports Server (NTRS)

    Dunning, J. W., Jr.; Lancashire, R. B.; Manista, E. J.

    1976-01-01

    Measurements have been conducted of the effect of the convection of ions and electrons on the discharge characteristics in a large scale laser. The results are presented for one particular distribution of ballast resistance. Values of electric field, current density, input power density, ratio of electric field to neutral gas density (E/N), and electron number density were calculated on the basis of measurements of the discharge properties. In a number of graphs, the E/N ratio, current density, power density, and electron density are plotted as a function of row number (downstream position) with total discharge current and gas velocity as parameters. From the dependence of the current distribution on the total current, it appears that the electron production in the first two rows significantly affects the current flowing in the succeeding rows.

  18. Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

    NASA Astrophysics Data System (ADS)

    Naima, Boubegra; Abdelkader, Chouaih; Mokhtaria, Drissi; Fodil, Hamzaoui

    2014-01-01

    The 4,4 dimethyl amino cyano biphenyl crystal (DMACB) is characterized by its nonlinear activity. The intra molecular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor (cyano) and electro-donor (di-methyl-amino) groups. An accurate electron density distribution around the molecule has been calculated based on a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo K α radiation to sin(β)/λ = 1.24 Å-1. The integrated intensities of 13796 reflections were measured and reduced to 6501 independent reflections with I >= 3σ(I). The crystal structure was refined using the experimental model of Hansen and Coppens (1978). The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. In this article, we present the thermal motion and the structural analysis obtained from the least-square refinement based on F2 and the electron density distribution obtained from the multipolar model.

  19. Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densities

    NASA Astrophysics Data System (ADS)

    Gori-Giorgi, Paola; Perdew, John P.

    2002-10-01

    We construct analytic formulas that represent the coupling-constant-averaged pair distribution function gxc(rs,ζ,kFu) of a three-dimensional nonrelativistic ground-state electron gas constrained to a uniform density with density parameter rs=(9π/4)1/3/kF and relative spin polarization ζ over the whole range 0∞) oscillations averaged out. The pair distribution function gxc at the physical coupling constant is then given by differentiation with respect to rs. Our formulas are constructed using only known theoretical constraints plus the correlation energy ɛc(rs,ζ), and accurately reproduce the gxc of the quantum Monte Carlo method and of the fluctuation-dissipation theorem with the Richardson-Ashcroft dynamical local-field factor. Our gxc is correct even in the high-density (rs-->0) and low-density (rs-->∞) limits. When the spin resolution of ɛc into ↑↑, ↓↓, and ↑↓ contributions is known, as it is in the high- and low-density limits, our formulas also yield the spin resolution of gxc. Because of these features, our formulas may be useful for the construction of density functionals for nonuniform systems. We also analyze the kinetic energy of correlation into contributions from density fluctuations of various wave vectors. The exchange and long-range correlation parts of our gxc(rs,ζ,kFu)-1 are analytically Fourier transformable, so that the static structure factor Sxc(rs,ζ,k/kF) is easily evaluated.

  20. Decay of Bloch oscillations in the charge-density-wave ordered phase of an all electronic charge density wave state

    NASA Astrophysics Data System (ADS)

    Matveev, Oleg; Shvaika, Andrij; Devereaux, Thomas; Freericks, James

    The charge-density-wave phase of the Falicov-Kimball model displays a number of anomalous behavior including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field. Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for this nonlinear response. We examine both the current and the order parameter of the conduction electrons as the ordered system is driven by a dc electric field. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv, Ukraine.

  1. Uniform electron gases. II. The generalized local density approximation in one dimension

    SciTech Connect

    Loos, Pierre-François Ball, Caleb J.; Gill, Peter M. W.

    2014-05-14

    We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius r{sub s} and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, it is also exact for finite uniform electron gases on spheres. We present an explicit gLDA functional for the correlation energy of electrons that are confined to a one-dimensional space and compare its accuracy with LDA, second- and third-order Møller-Plesset perturbation energies, and exact calculations for a variety of inhomogeneous systems.

  2. Electron density and temperature of gas-temperature-dependent cryoplasma jet

    SciTech Connect

    Noma, Yuri; Hyuk Choi, Jai; Muneoka, Hitoshi; Terashima, Kazuo

    2011-03-01

    A microsize cryoplasma jet was developed and analyzed at plasma gas temperatures ranging from room temperature down to 5 K. Experimental results obtained from optical emission spectroscopy and current-voltage measurements indicate that the average electron density and electron temperature of the cryoplasma jet depend on the gas temperature. In particular, the electron temperature in the cryoplasma starts to decrease rapidly near 60 K from about 13 eV at 60 K to 2 eV at 5 K, while the electron density increases from about 10{sup 9} to approximately 10{sup 12} cm{sup -3} from room temperature to 5 K. This phenomenon induces an increase in the Coulomb interaction between electrons, which can be explained by the virial equation of state.

  3. Electron density modulation in an asymmetric bipolar pulsed dc magnetron discharge

    SciTech Connect

    Karkari, S. K.; Ellingboe, A. R.; Gaman, C.; Swindells, I.; Bradley, J. W.

    2007-09-15

    This paper investigates the spatial and temporal variation in plasma electron density over a region between 5 and 10 cm above the race-track region of a pulsed magnetron sputtering target. The pulse operation is performed using an asymmetric bipolar pulsed dc power supply, which provides a sequence of large negative ''on-phase'' voltage (-350 V) and a small positive ''reverse-phase'' voltage (+10 V) for 55% of the pulse duration (10 {mu}s). The electron density is measured using a floating microwave hairpin resonance probe. The results show electron expulsion from the target in the initial on phase, which propagates with a characteristic speed exceeding the ion thermal speed. In the steady state on phase, a consistent higher density is observed. A quantitative model has been developed to explain the resultant density drops in the initial on phase. While in the reverse phase, we observed an anomalous growth in density at a specific location from the target (d>7 cm). The mechanism behind the increase in electron density has been attributed to the modulation in spatial plasma potential, which was measured earlier in the same apparatus using a floating emissive probe [J. W. Bradley et al., Plasma Sources Sci. Technol. 13, 189 (2004)].

  4. [Research on electron density in DC needle-plate corona discharge at atmospheric pressure].

    PubMed

    Liu, Zhi-Qiang; Guo, Wei; Liu, Tao-Tao; Wu, Wen-Shuo; Liu, Shu-Min

    2013-11-01

    Using needle-plate discharge device, corona discharge experiment was done in the atmosphere. Through photo of spot size of light-emitting area, the relationship between the voltage and thickness of corona layer was discussed. When the distance between tip and plate is fixed, the thickness of corona layer increases with the increase in voltage; when the voltage is fixed, the thickness of corona layer decreases with the increase in the distance between tip and plate. As spectral intensity of N2 (C3pi(u)) (337.1 nm)reflects high energy electron density, it was measured with emission spectrometry. The results show that high energy electron density is the biggest near the needle tip and the relationship between high energy electron density and voltage is basically linear increasing. Fixing voltage, high energy electron density decreases with the increase in the distance between tip and plate. When the voltage and the distance between tip and plate are fixed, the high energy electron density increases with the decrease in the curvature radius of needle tip. These results are of great importance for the study of plasma parameters of corona discharge. PMID:24555347

  5. Analysis of density effects in plasmas and their influence on electron-impact cross sections

    NASA Astrophysics Data System (ADS)

    Belkhiri, M.; Poirier, M.

    2014-12-01

    Density effects in plasmas are analyzed using a Thomas-Fermi approach for free electrons. First, scaling properties are determined for the free-electron potential and density. For hydrogen-like ions, the first two terms of an analytical expansion of this potential as a function of the plasma coupling parameter are obtained. In such ions, from these properties and numerical calculations, a simple analytical fit is proposed for the plasma potential, which holds for any electron density, temperature, and atomic number, at least assuming that Maxwell-Boltzmann statistics is applicable. This allows one to analyze perturbatively the influence of the plasma potential on energies, wave functions, transition rates, and electron-impact collision rates for single-electron ions. Second, plasmas with an arbitrary charge state are considered, using a modified version of the Flexible Atomic Code (FAC) package with a plasma potential based on a Thomas-Fermi approach. Various methods for the collision cross-section calculations are reviewed. The influence of plasma density on these cross sections is analyzed in detail. Moreover, it is demonstrated that, in a given transition, the radiative and collisional-excitation rates are differently affected by the plasma density. Some analytical expressions are proposed for hydrogen-like ions in the limit where the Born or Lotz approximation applies and are compared to the numerical results from the FAC.

  6. Temporal-spatial modeling of non-linear electron density enhancement due to successive lightning strokes

    NASA Astrophysics Data System (ADS)

    Lay, E. H.; Holzworth, R. H.; Cho, M.; Rodger, C. J.; Thomas, J. N.

    2008-12-01

    We report results on the temporal-spatial modeling of non-linear electron density enhancement due to successive lightning strokes using World Wide Lightning Location Network (WWLLN) data to experimentally describe the rate of large lightning strokes. The WWLLN provides real-time lightning locations globally by measuring the very low frequency (VLF) radiation emanating from lightning discharges. These WWLLN stroke rates are used as input to an axi-symmetric FDTD model that describes the non-linear effect of lightning electromagnetic pulses (EMP) on the ionosphere. This non-linear effect results from accumulating electron density modifications due to the interaction of the EMP from multiple successive lightning strokes with the lower ionosphere. Further studies must be completed to narrow uncertainties in the model, but the qualitative ionospheric response to successive EMPs is presented in two-dimensional, axi-symmetric space. Results from this study show that the non-linear effect of lightning EMP due to successive lightning strokes must be taken into account and varies with altitude. The limiting maximum electron density is reached earlier in time for higher altitudes, and the most significant effect occurs at 88 km. The limiting maximum modeled electron density profile in the 83- to 91-km altitude range does not depend on the initial electron density.

  7. Field-aligned Electron Density Measurements and Comparison with Diffusive Equilibrium Models

    NASA Astrophysics Data System (ADS)

    Ozhogin, P.; Song, P.; Tu, J.; Reinisch, B. W.

    2012-12-01

    The diffusive equilibrium model describes the electron and ion densities along the magnetic field line in the plasmasphere and has been widely used in, for example, ray tracing and pitch-angle scattering calculations. It is based on the hydrostatic equilibrium with the electrostatic force that acts on ions and electrons along geomagnetic field lines while there is actually no motion or diffusion of the plasma involved. The model requires multiple input parameters: electron density and ion composition (H+, He+, O+) at a base level for a magnetic field line in the ionosphere, and the (electron or ion) temperature in the plasmasphere. It has been recognized that these input parameters have to be flexible from one field line to another so that the model output does not contradict some known observed relationship. However, while the flexibility provides the possibility to fit any individual observed density distribution which is measured across many different field lines, the model prediction becomes questionable along a single field line. Since the plasma density measurements along a single field line were not available until recently, the validity of the diffusive equilibrium models has not been verified independently. This study is to investigate both qualitatively and quantitatively whether the fundamental functional form of the diffusive equilibrium model can be useful and consistent with a large database of field-aligned electron density distributions from the radio plasma imager (RPI) instrument onboard the IMAGE satellite.

  8. Observations and Modeling of the Nighttime Electron Density Enhancement in the Mid-latitude Ionosphere

    NASA Astrophysics Data System (ADS)

    Chen, C.; Saito, A.; Lin, C.; Huba, J. D.; Liu, J. G.

    2010-12-01

    In this study, we compare the observational data from FORMOSAT-3/COSMIC and theoretical model results performed by SAMI2 (Sami2 is Another Model of the Ionosphere) for studying the longitudinal structure of the Mid-latitude Summer Nighttime Anomaly (MSNA). In order to study the occurrence of the nighttime electron density enhancement, we defined MSNA index by the ratio of the difference of the nighttime and daytime electron densities. The observational results by the FORMOSAT-3/COSMIC satellites show that there are three obvious nighttime electron density enhancement areas around South American, European, and Northeast Asian regions during local summer. The SAMI2 model can also successfully reproduce the ionospheric MSNA structure during local summer on both hemispheres, except for Northeast Asian region. This difference between observation and model simulation may be caused by the difference between the neutral wind model and the real winds. The physical mechanisms for the longitudinal structure of the MSNA are investigated in the different model conditions. Results show that the equatorward meridional neutral winds can drive the electron density up to a higher altitude along the magnetic field lines and the longer plasma production rate by solar EUV at higher latitudes in the summer time can provide the electron density source in the nighttime ionosphere. We concluded that the combination effect by the neutral wind and the plasma production rate play the important role of the MSNA longitudinal structure.

  9. A density-temperature description of the outer electron radiation belt during geomagnetic storms

    SciTech Connect

    Borovsky, Joseph E; Cayton, Thomas E; Denton, Michael H

    2009-01-01

    Electron flux measurements from 7 satellites in geosynchronous orbit from 1990-2007 are fit with relativistic bi-Maxwellians, yielding a number density n and temperature T description of the outer electron radiation belt. For 54.5 spacecraft years of measurements the median value ofn is 3.7x10-4 cm-3 and the median value ofT is 142 keY. General statistical properties of n, T, and the 1.1-1.5 MeV flux J are investigated, including local-time and solar-cycle dependencies. Using superposed-epoch analysis triggered on storm onset, the evolution of the outer electron radiation belt through high-speed-steam-driven storms is investigated. The number density decay during the calm before the storm is seen, relativistic-electron dropouts and recoveries from dropout are investigated, and the heating of the outer electron radiation belt during storms is examined. Using four different triggers (SSCs, southward-IMF CME sheaths, southward-IMF magnetic clouds, and minimum Dst), CME-driven storms are analyzed with superposed-epoch techniques. For CME-driven storms an absence of a density decay prior to storm onset is found, the compression of the outer electron radiation belt at time of SSC is analyzed, the number-density increase and temperature decrease during storm main phase is seen, and the increase in density and temperature during storm recovery phase is observed. Differences are found between the density-temperature and the flux descriptions, with more information for analysis being available in the density-temperature description.

  10. Electron-radiation effects on the ac and dc electrical properties and unpaired electron densities of three aerospace polymers

    NASA Technical Reports Server (NTRS)

    Long, Sheila Ann T.; Long, Edward R., Jr.; Ries, Heidi R.; Harries, Wynford L.

    1986-01-01

    The effects of gigarad-level total absorbed doses from 1-MeV electrons on the post-irradiation alternating-current (ac) and direct-current (dc) electrical properties and the unpaired electron densities have been studied for Kapton, Ultem, and Mylar. The unpaired electron densities (determined from electron paramagnetic resonance spectroscopy) and the dc electrical conductivities of the irradiated materials were monitored as functions of time following the exposures to determine their decay characteristics at room temperature. The elevated-temperature ac electrical dissipations of the Ultem and Mylar were affected by the radiation. The dc conductivity of the Kapton increased by five orders of magnitude, while the dc conductivities of the Ultem and Mylar increased by less than an order of magnitude, due to the radiation. The observed radiation-generated changes in the ac electrical dissipations are explained in terms of known radiation-generated changes in the molecular structures of the three materials. A preliminary model relating the dc electrical conductivity and the unpaired electron density in the Kapton is proposed.

  11. Electron-radiation effects on the ac and dc electrical properties and unpaired electron densities of three aerospace polymers

    NASA Astrophysics Data System (ADS)

    Long, Sheila Ann T.; Long, Edward R., Jr.; Ries, Heidi R.; Harries, Wynford L.

    1986-12-01

    The effects of gigarad-level total absorbed doses from 1-MeV electrons on the post-irradiation alternating-current (ac) and direct-current (dc) electrical properties and the unpaired electron densities have been studied for Kapton, Ultem, and Mylar. The unpaired electron densities (determined from electron paramagnetic resonance spectroscopy) and the dc electrical conductivities of the irradiated materials were monitored as functions of time following the exposures to determine their decay characteristics at room temperature. The elevated-temperature ac electrical dissipations of the Ultem and Mylar were affected by the radiation. The dc conductivity of the Kapton increased by five orders of magnitude, while the dc conductivities of the Ultem and Mylar increased by less than an order of magnitude, due to the radiation. The observed radiation-generated changes in the ac electrical dissipations are explained in terms of known radiation-generated changes in the molecular structures of the three materials. A preliminary model relating the dc electrical conductivity and the unpaired electron density in the Kapton is proposed.

  12. The electron localization as the information content of the conditional pair density

    NASA Astrophysics Data System (ADS)

    Urbina, Andres S.; Torres, F. Javier; Rincon, Luis

    2016-06-01

    In the present work, the information gained by an electron for "knowing" about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (DKL) between the same-spin conditional pair probability density and the marginal probability. DKL is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of DKL with the number of σ-spin electrons of a system (Nσ), the quantity χ = (Nσ - 1) DKLfcut is introduced as a general descriptor that allows the quantification of the electron localization in the space. fcut is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.

  13. The electron localization as the information content of the conditional pair density.

    PubMed

    Urbina, Andres S; Torres, F Javier; Rincon, Luis

    2016-06-28

    In the present work, the information gained by an electron for "knowing" about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (DKL) between the same-spin conditional pair probability density and the marginal probability. DKL is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of DKL with the number of σ-spin electrons of a system (N(σ)), the quantity χ = (N(σ) - 1) DKLfcut is introduced as a general descriptor that allows the quantification of the electron localization in the space. fcut is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions. PMID:27369494

  14. Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

    SciTech Connect

    Byrd, J.; De Santis, S.; Sonnad, K.; Caspers, F.; Kroyer, T.; Krasnykh, A.; Pivi, M.; /SLAC

    2012-04-10

    Clouds of low energy electrons in the vacuum beam pipes of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electron clouds over substantial lengths of the beam pipe. We have developed a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave that is independently excited and transmitted over a section of the accelerator. We infer the absolute phase shift with relatively high accuracy from the phase modulation of the transmission due to the modulation of the electron cloud density from a gap in the positively charged beam. We have used this technique for the first time to measure the average electron cloud density over a 50 m straight section in the positron ring of the PEP-II collider at the Stanford Linear Accelerator Center. We have also measured the variation of the density by using low field solenoid magnets to control the electrons.

  15. Early time evolution of negative ion clouds and electron density depletions produced during electron attachment chemical release experiments

    NASA Technical Reports Server (NTRS)

    Scales, W. A.; Bernhardt, P. A.; Ganguli, G.

    1994-01-01

    Two-dimensional electrostatic particle-in-cell simulations are used to study the early time evolution of electron depletions and negative ion clouds produced during electron attachment chemical releases in the ionosphere. The simulation model considers the evolution in the plane perpendicular to the magnetic field and a three-species plasma that contains electrons, positive ions, and also heavy negative ions that result as a by-product of the electron attachment reaction. The early time evolution (less than the negative ion cyclotron period) of the system shows that a negative charge surplus initially develops outside of the depletion boundary as the heavy negative ions move across the boundary. The electrons are initially restricted from moving into the depletion due to the magnetic field. An inhomogenous electric field develops across the boundary layer due to this charge separation. A highly sheared electron flow velocity develops in the depletion boundary due to E x B and Delta-N x B drifts that result from electron density gradients and this inhomogenous electric field. Structure eventually develops in the depletion boundary layer due to low-frequency electrostatic waves that have growth times shorter than the negative ion cyclotron period. It is proposed that these waves are most likely produced by the electron-ion hybrid instability that results from sufficiently large shears in the electron flow velocity.

  16. Application of seamless vertical profiles for use in the topside electron density modeling

    NASA Astrophysics Data System (ADS)

    Triskova, L.; Galkin, I.; Truhlik, V.; Reinisch, B. W.

    Modeling of the topside electron (ion) density profiles, usually done within the Booker formalism, greatly benefits from the recently introduced representation by the Chapman function with continuously varying scale height, dubbed a vary-Chap function. The vary-Chap function is capable of producing smooth and seamless altitude dependences from a variety of previously developed empirical models. This paper presents a successful project of using the vary-Chap function to obtain a seamless representation of the electron density profiles based on three global models; the IRI (International Reference Ionosphere) for the bottomside ionosphere and an empirical topside electron density model and an empirical upper transition height model. The results show the advantage of the proposed method and its potential for implementation in the IRI.

  17. An efficient method for computing the QTAIM topology of a scalar field: the electron density case.

    PubMed

    Rodríguez, Juan I

    2013-03-30

    An efficient method for computing the quantum theory of atoms in molecules (QTAIM) topology of the electron density (or other scalar field) is presented. A modified Newton-Raphson algorithm was implemented for finding the critical points (CP) of the electron density. Bond paths were constructed with the second-order Runge-Kutta method. Vectorization of the present algorithm makes it to scale linearly with the system size. The parallel efficiency decreases with the number of processors (from 70% to 50%) with an average of 54%. The accuracy and performance of the method are demonstrated by computing the QTAIM topology of the electron density of a series of representative molecules. Our results show that our algorithm might allow to apply QTAIM analysis to large systems (carbon nanotubes, polymers, fullerenes) considered unreachable until now. PMID:23175458

  18. Electron beam manipulation, injection and acceleration in plasma wakefield accelerators by optically generated plasma density spikes

    NASA Astrophysics Data System (ADS)

    Wittig, Georg; Karger, Oliver S.; Knetsch, Alexander; Xi, Yunfeng; Deng, Aihua; Rosenzweig, James B.; Bruhwiler, David L.; Smith, Jonathan; Sheng, Zheng-Ming; Jaroszynski, Dino A.; Manahan, Grace G.; Hidding, Bernhard

    2016-09-01

    We discuss considerations regarding a novel and robust scheme for optically triggered electron bunch generation in plasma wakefield accelerators [1]. In this technique, a transversely propagating focused laser pulse ignites a quasi-stationary plasma column before the arrival of the plasma wake. This localized plasma density enhancement or optical "plasma torch" distorts the blowout during the arrival of the electron drive bunch and modifies the electron trajectories, resulting in controlled injection. By changing the gas density, and the laser pulse parameters such as beam waist and intensity, and by moving the focal point of the laser pulse, the shape of the plasma torch, and therefore the generated trailing beam, can be tuned easily. The proposed method is much more flexible and faster in generating gas density transitions when compared to hydrodynamics-based methods, and it accommodates experimentalists needs as it is a purely optical process and straightforward to implement.

  19. Propagation of terahertz waves in an atmospheric pressure microplasma with Epstein electron density profile

    SciTech Connect

    Yuan Chengxun; Zhou Zhongxiang; Zhang, Jingwen W.; Sun Hongguo; Wang He; Du Yanwei; Xiang Xiaoli

    2011-03-15

    Propagation properties of terahertz (THz) waves in a bounded atmospheric-pressure microplasma (AMP) are analyzed in this study. A modified Epstein profile model is used to simulate the electron density distribution caused by the plasma sheaths. By introducing the dielectric constant of a Drude-Lorentz model and using the method of dividing the plasma into a series of subslabs with uniform electron density, the coefficients of power reflection, transmission, and absorption are derived for a bounded microplasma structure. The effects of size of microplasma, electron density profile, and collision frequency on the propagation of THz waves are analyzed numerically. The results indicate that the propagation of THz waves in AMPs depend greatly on the above three parameters. It is demonstrated that the THz wave can play an important role in AMPs diagnostics; meanwhile, the AMP can be used as a novel potential tool to control THz wave propagation.

  20. Radial Electron Temperature and Density Measurements Using Thomson Scattering System in GAMMA 10/PDX

    NASA Astrophysics Data System (ADS)

    Yoshikawa, M.; Ohta, K.; Wang, X.; Chikatsu, M.; Kohagura, J.; Shima, Y.; Sakamoto, M.; Imai, T.; Nakashima, Y.; Yasuhara, R.; Yamada, I.; Funaba, H.; Minami, T.

    2015-11-01

    A Thomson scattering (TS) system in GAMMA 10/PDX has been developed for the measurement of radial profiles of electron temperature and density in a single plasma and laser shot. The TS system has a large solid angle optical collection system and high-sensitivity signal detection system. The TS signals are obtained using four-channel high-speed digital oscilloscopes controlled by a Windows PC. We designed the acquisition program for six oscilloscopes to obtain 10-Hz TS signals in a single plasma shot, following which the time-dependent electron temperatures and densities can be determined. Moreover, in order to obtain larger TS signal intensity in the edge region, we added a second collection mirror. The radial electron temperatures and densities at six radial positions in GAMMA 10/PDX were successfully obtained.

  1. Measuring the Density of a Molecular Cluster Injector via Visible Emission from an Electron Beam

    SciTech Connect

    Lundberg, D. P.; Kaita, R.; Majeski, R. M.; Stotler, D. P.

    2010-06-28

    A method to measure the density distribution of a dense hydrogen gas jet is pre- sented. A Mach 5.5 nozzle is cooled to 80K to form a flow capable of molecular cluster formation. A 250V, 10mA electron beam collides with the jet and produces Hα emission that is viewed by a fast camera. The high density of the jet, several 1016cm-3, results in substantial electron depletion, which attenuates the Hα emission. The attenuated emission measurement, combined with a simplified electron-molecule collision model, allows us to determine the molecular density profile via a simple iterative calculation.

  2. Likelihood-based modification of experimental crystal structure electron density maps

    DOEpatents

    Terwilliger, Thomas C.

    2005-04-16

    A maximum-likelihood method for improves an electron density map of an experimental crystal structure. A likelihood of a set of structure factors {F.sub.h } is formed for the experimental crystal structure as (1) the likelihood of having obtained an observed set of structure factors {F.sub.h.sup.OBS } if structure factor set {F.sub.h } was correct, and (2) the likelihood that an electron density map resulting from {F.sub.h } is consistent with selected prior knowledge about the experimental crystal structure. The set of structure factors {F.sub.h } is then adjusted to maximize the likelihood of {F.sub.h } for the experimental crystal structure. An improved electron density map is constructed with the maximized structure factors.

  3. Measurement of the electron density in a subatmospheric dielectric barrier discharge by spectral line shape

    SciTech Connect

    Dong Lifang; Qi Yuyan; Liu Weiyuan; Fan Weili

    2009-07-01

    The electron density in a subatmospheric dielectric barrier discharge by using argon spectral line shape is measured for the first time. With the gas pressure increasing in the range of 1x10{sup 4} Pa-6x10{sup 4} Pa, the line profiles of argon 696.54 nm are measured. An asymmetrical deconvolution procedure is applied to separate the Gaussian and Lorentzian profile from the measured spectral line. The gas temperature is estimated by using rotational temperature of N{sub 2}{sup +}. By subtracting the van der Waals broadening and partial Lorentzian instrumental broadening from the Lorentzian broadening, the Stark broadening is obtained and used to estimate the electron density. It is found that the electron density in dielectric barrier discharge increases with the increase in gas pressure.

  4. Electron-density measurements in hohlraums using soft-x-ray deflectometry

    SciTech Connect

    Decker, C.D.; London, R.A.; Harte, J.A.; Powers, L.V.; Trebes, J.E.

    1998-05-01

    This paper presents design calculations for experiments that measure electron densities of laser heated hohlraums with soft-x-ray moir{acute e} deflectometry. Hydrodynamical simulations of the hohlraums are analyzed to obtain deflection angles of the probing beam and x-ray emission from the hohlraum. The deflection angles and resulting moir{acute e} fringe shifts and fringe contrast are predicted to be sufficient to infer electron-density gradients from measurements. In addition, the self-emission is found to be much lower than that of the probing laser beam, giving a good signal-to-noise ratio. In conclusion, moir{acute e} deflectometry with soft-x-ray lasers has the potential to give valuable information about the electron density in laser driven hohlraums. {copyright} {ital 1998} {ital The American Physical Society}

  5. The effect of iron vapor on electron density of hyperbaric arc plasma

    SciTech Connect

    Ogawa, Yoji

    1993-12-31

    In the hyperbaric arc welding, the arc characteristics are very strongly affected by the local density of iron vapor, because of its lower ionization potential compared with those of the components of shielding gas for hyperbaric welding such as argon and helium. The set of Saha-Eggert equations which include the ionization of iron vapor is solved from the assumption of local thermodynamic equilibrium. Particle densities of argon-helium mixed shielding gas which is contaminated by iron vapor are calculated for temperatures between 3,000 and 30,000 K and pressures between 0.1 and 100 atmospheres (0.01 and 10 MPa). The results show that electron densities at relatively low temperature are increased by iron vapor, and the amount is directly proportional to the square root of contaminated coefficient of iron vapor in the shielding gas. The effect of component ratios of argon and helium on electron densities is also considered in detail.

  6. Discussion of the reliability of electron densities and energies interpreted from data and limits on the proton energy and density

    NASA Technical Reports Server (NTRS)

    Beard, D. B.

    1972-01-01

    Analysis of radio observations of Jupiter were changed to take into account the antenna resolution. A dipole magnetic field with a surface equatorial value of 7 gauss is assumed. The electron temperature is found to increase for r 2.5 Jupiter radii with decreasing r as 1/r cubed, reaching a peak of about 100 MeV at r = 2.5 Jupiter radii. For r 2.5 Jupiter radii, the electron temperature goes as r to the 6th power because of energy lost to radiation. The consequences of making an upper estimate on the proton flux by assuming the magnetic field is loaded with all the energetic protons it can hold are described. The upper limits of proton energy, density, flux, and energy flux are calculated for 1, 2, 2.5, 3, and 6 Jupiter radii. The proton energy and velocity estimates are considered to be fairly reliable; the upper limit to the number density is probably much higher than actuality.

  7. Electron density and temperature profile diagnostics for C-2 field reversed configuration plasmas

    SciTech Connect

    Deng, B. H.; Kinley, J. S.; Schroeder, J.

    2012-10-15

    The 9-point Thomson scattering diagnostic system for the C-2 field reversed configuration plasmas is improved and the measured electron temperature profiles are consistent with theoretical expectations. Rayleigh scattering revealed a finite line width of the ruby laser emission, which complicates density calibration. Taking advantage of the plasma wobble motion, density profile reconstruction accuracy from the 6-chord two-color CO{sub 2}/HeNe interferometer data is improved.

  8. Tomography of the Galactic free electron density with the Square Kilometer Array

    NASA Astrophysics Data System (ADS)

    Greiner, M.; Schnitzeler, D. H. F. M.; Enßlin, T. A.

    2016-05-01

    We present a new algorithm for reconstructing the Galactic free electron density from pulsar dispersion measures. The algorithm performs a nonparametric tomography for a density field with an arbitrary amount of degrees of freedom. It is based on approximating the Galactic free electron density as the product of a profile function with a statistically isotropic and homogeneous log-normal field. Under this approximation the algorithm generates a map of the free electron density as well as an uncertainty estimate without the need of information about the power spectrum. The uncertainties of the pulsar distances are treated consistently by an iterative procedure. We tested the algorithm using the NE2001 model with modified fluctuations as a Galaxy model, pulsar populations generated from the Lorimer population model, and mock observations emulating the upcoming Square Kilometer Array (SKA). We show the quality of the reconstruction for mock data sets containing between 1000 and 10 000 pulsars with distance uncertainties of up to 25%. Our results show that with the SKA nonparametric tomography of the Galactic free electron density becomes feasible, but the quality of the reconstruction is very sensitive to the distance uncertainties.

  9. Feedback control of plasma electron density and ion energy in an inductively coupled plasma etcher

    SciTech Connect

    Lin Chaung; Leou, K.-C.; Huang, H.-M.; Hsieh, C.-H.

    2009-01-15

    Here the authors report the development of a fuzzy logic based feedback control of the plasma electron density and ion energy for high density plasma etch process. The plasma electron density was measured using their recently developed transmission line microstrip microwave interferometer mounted on the chamber wall, and the rf voltage was measured by a commercial impedance meter connected to the wafer stage. The actuators were two 13.56 MHz rf power generators which provided the inductively coupled plasma power and bias power, respectively. The control system adopted the fuzzy logic control algorithm to reduce frequent actuator action resulting from measurement noise. The experimental results show that the first wafer effect can be eliminated using closed-loop control for both poly-Si and HfO{sub 2} etching. In particular, for the HfO2 etch, the controlled variables in this work were much more effective than the previous one where ion current was controlled, instead of the electron density. However, the pressure disturbance effect cannot be reduced using plasma electron density feedback.

  10. Simultaneous measurement of electron temperature and density by a line pair method in the RFP plasma

    NASA Astrophysics Data System (ADS)

    Watanabe, Masayuki; Shimizu, S.; Ogawa, H.; Shinohara, T.

    2009-11-01

    A line-pair-method has been applied for a simultaneous measurement of the electron temperature and density in ATRAS RFP plasma. Three helium spectrum lines (668nm, 706nm, 728nm) were measured during the discharge at the same time and the electron temperature and density is estimated by using a Collision-Radiation model. To get the signal of the helium impunity line from the RFP discharge, the RFP plasma in the hydrogen gas with a few mixed helium gas was formed. In the typical ATRAS RFP discharge of the plasma current of 60kA, the electron temperature was approximately 50-150 eV and the electron density is the order of 10^18 m-3. During the discharge, the change of the temperature and density are mutually related and this correlation was the almost reverse phase. The periodically change of the temperature and density were also observed. This change synchronizes with a periodically increase of the averaged toroidal magnetic field, which is caused by the toroidal rotation of the increase of the toroidal magnetic field. This rotation, which is deeply related with dynamo effect, makes the plasma energy lose and particles also diffuse toward the plasma edge. As a result, the recycling of the particle and energy are occurred at the same time.

  11. Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

    SciTech Connect

    Bertels, Luke W.; Mazziotti, David A.

    2014-07-28

    Multireference correlation in diradical molecules can be captured by a single-reference 2-electron reduced-density-matrix (2-RDM) calculation with only single and double excitations in the 2-RDM parametrization. The 2-RDM parametrization is determined by N-representability conditions that are non-perturbative in their treatment of the electron correlation. Conventional single-reference wave function methods cannot describe the entanglement within diradical molecules without employing triple- and potentially even higher-order excitations of the mean-field determinant. In the isomerization of bicyclobutane to gauche-1,3-butadiene the parametric 2-RDM (p2-RDM) method predicts that the diradical disrotatory transition state is 58.9 kcal/mol above bicyclobutane. This barrier is in agreement with previous multireference calculations as well as recent Monte Carlo and higher-order coupled cluster calculations. The p2-RDM method predicts the Nth natural-orbital occupation number of the transition state to be 0.635, revealing its diradical character. The optimized geometry from the p2-RDM method differs in important details from the complete-active-space self-consistent-field geometry used in many previous studies including the Monte Carlo calculation.

  12. The secondary electron emission yield of muscovite mica: Charging kinetics and current density effects

    NASA Astrophysics Data System (ADS)

    Blaise, G.; Pesty, F.; Garoche, P.

    2009-02-01

    Using a dedicated scanning electron microscope, operating in the spot mode, the charging properties of muscovite mica have been studied in the energy range of 100-8000 eV. The intrinsic yield curve σ0(E), representing the variation of the yield of the uncharged material with the energy E, has been established: the maximum value of the yield is 3.92 at E =300 eV and the two crossovers corresponding to σ0(E)=1 are, respectively, at energies EI<100 eV and EII=4850 eV. At a given energy and under a low current density J ≤100 nA/cm2, the yield varies with the electron fluence from its intrinsic value σ0 up to the value corresponding to the self-regulated regime for which σ =1. This variation is independent of J. The fluence dependence of the yield σ(D ) is due to the internal field produced by the accumulation of charges that blocks the emission when the charging is positive and enhances it when it is negative. At room temperature, the relaxation time of stored charges is estimated to be of the order of 250 s for holes and 150 s for electrons. Three current density effects have been observed when J ≥400 nA/cm2. (i) The variation of σ(D ) with the fluence D depends on J. (ii) Negative charging is obtained at high current density in the energy range (EI, EII) where the material is normally positively charged at low current density. (iii) Electron exoemission (bursts of electrons) is produced at low energy when the net stored charge is positive. The interpretation of the current density effect on σ(D ) is based on the high rate of charging, the effect relative to negative charging is due to the expansion of the electron distribution, while the exoemission effect is due to the collective relaxation process of electrons.

  13. Employing homogeneity properties of density functionals to determine the total electronic energy

    NASA Astrophysics Data System (ADS)

    Morrison, Robert C.; Parr, Robert G.

    1996-05-01

    The exchange-correlation energy is calculated from expressions for (Exc+Tc)/2 and (Exc-Tc)/2. The expression for Exc+Tc is known exactly. The expression for Exc-Tc is not known exactly and we approximate Gxc-Tc, where Gxc=Exc+J/N, by assuming that it is a functional that is homogeneous of degree 1 in the electron density and that Tc is homogeneous of degree 0 in the electron density. The resulting formula for the total energy reduces the average of the errors in the Parr and Ghosh

    [Phys. Rev. A 51, 3564 (1995)]
    approximation by about one-half.

  14. Spatio-temporal dynamics of electron density in femtosecond laser microplasma of gases

    NASA Astrophysics Data System (ADS)

    Bukin, V. V.; Garnov, S. V.; Strelkov, V. V.; Shirokikh, T. V.; Sychev, D. K.

    2009-06-01

    The formation and evolution of femtosecond laser plasma produced in microvolumes of gases at different pressures upon their multiply ionization by high intensity pulses of fundamental and second harmonics of a Ti:sapphire laser is studied. The interferometric technique for precise ultrafast optical diagnostics of such plasma was applied. The numerical technique of interferogram processing and reconstruction of instant spatial distribution of refractive index and free electron density in laser-induced plasma applied for this proposes is described. The spatiotemporal distribution of the refractive index and free electron density were studied with a spatial resolution of ˜1 μ m and a temporal resolution of ˜70 fs.

  15. High-current density, high-brightness electron beams from large-area lanthanum hexaboride cathodes

    NASA Astrophysics Data System (ADS)

    Loschialpo, P.; Kapetanakos, C. A.

    1987-12-01

    Large (approx. 5 cm) diameter lanthanum hexaboride (LaB6) cathodes operated at 10 kV have produced 1 to 5 micro electron pulses with current density between 10 and 20 A/sq cm. Normalized beam brightness, has been consistently measured. To obtain this high current density, the LaB6 cathodes have been heated to temperatures between approximately 1600 to 1800 C. Very uniform temperature profiles are obtained by applying a carefully tailored electron bombardment heating power distribution. These measurements have been made between pressure .000001 to .00001 Torr, i.e., under much less demanding vacuum conditions than that required by conventional dispenser type cathodes.

  16. Critical density for Landau damping in a two-electron-component plasma

    SciTech Connect

    Rupp, Constantin F.; López, Rodrigo A.; Araneda, Jaime A.

    2015-10-15

    The asymptotic evolution of an initial perturbation in a collisionless two-electron-component plasma with different temperatures is studied numerically. The transition between linear and nonlinear damping regimes is determined by slowly varying the density of the secondary electron-component using high-resolution Vlasov-Poisson simulations. It is shown that, for fixed amplitude perturbations, this transition behaves as a critical phenomenon with time scales and field amplitudes exhibiting power-law dependencies on the threshold density, similar to the critical amplitude behavior in a single-component plasma.

  17. Spatial electron density and electric field strength measurements in microwave cavity experiments

    NASA Technical Reports Server (NTRS)

    Peters, M.; Whitehair, S.; Asmussen, J.; Kerber, H.; Rogers, J.

    1984-01-01

    Measurements of electron density and electric field strength have been made in an argon plasma contained in a resonant microwave cavity at 2.45 GHz. Spatial measurements of electron density, n sub e, are correlated with fluorescence observations of the discharge. Measurements of n sub e were made with Stark broadening and compared with n sub e calculated from measured plasma conductivity. Additional measurements of n sub e as a function of pressure and in mixtures of argon and oxygen are presented for pressures from 10 Torr to 1 atm. Measurements in flowing gases and in static systems are presented. In addition, limitations of these measurements are identified.

  18. Spatial electron density and electric field strength measurements in microwave cavity experiments

    NASA Technical Reports Server (NTRS)

    Peters, M.; Rogers, J.; Whitehair, S.; Asmussen, J.; Kerber, R.

    1984-01-01

    Measurements of electron density and electric field strength have been made in an argon plasma contained in a resonant microwave cavity at 2.45 GHz. Spatial measurements of electron density, n sub e, are correlated with fluorescence observations of the discharge. Measurements of n sub e were made with Stark broadening and compared with n sub 3 calculated from measured plasma conductivity. Additional measurements of n sub 3 as a function of pressure and in mixtures of argon and oxygen are presented for pressures from 10 Torr to 1 atm. Measurements in flowing gases and in static systems are presented. In addition, limitations of these measurements are identified.

  19. Electron mobility in very low density GaN/AlGaN/GaN heterostructures

    SciTech Connect

    Manfra, M.J.; Baldwin, K.W.; Sergent, A.M.; Molnar, R.J.; Caissie, J.

    2004-09-06

    We report on the transport properties of a tunable two-dimensional electron gas (2DEG) confined at the lower interface of a GaN/Al{sub 0.06}Ga{sub 0.94}N/GaN heterostructure grown by plasma-assisted molecular beam epitaxy on semi-insulating GaN templates prepared by hydride vapor phase epitaxy. Using an insulated gate Hall bar structure, the electron density is continuously tuned from {approx}2x10{sup 12} down to 1.5x10{sup 11} cm{sup -2}. At T=300 mK, the 2DEG displays a maximum mobility of 80 000 cm{sup 2}/V s at a sheet density of 1.75x10{sup 12} cm{sup -2}. At low densities, the mobility exhibits a power law dependence on density -{mu}{approx}n{sub e}{sup {alpha}}, with {alpha}{approx}1.0, over the range of 2x10{sup 11}-1x10{sup 12} cm{sup -2}. In this density regime, the mobility is no longer limited by alloy scattering and long-range Coulomb scattering dominates. We discuss the dominant scattering mechanisms that presently limit low temperature mobility at electron densities below 1x10{sup 12} cm{sup -2}.

  20. Exploring the electron density in plasma induced by EUV radiation: I. Experimental study in hydrogen

    NASA Astrophysics Data System (ADS)

    van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Astakhov, D. I.; Goedheer, W. J.; Lee, C. J.; Ivanov, V. V.; Krivtsum, V. M.; Koshelev, K. N.; Lopaev, D. V.; Bijkerk, F.; Banine, V. Y.

    2016-04-01

    Plasmas induced by EUV radiation are unique since they are created without the need of any discharge. Moreover, it is essential to characterize these plasmas to understand and predict their long term impact on highly delicate optics in EUV lithography tools. In this paper we study plasmas induced by 13.5 nm EUV radiation in hydrogen gas. The electron density is measured temporally resolved using a non-invasive technique known as microwave cavity resonance spectroscopy. The influence of the EUV pulse energy and gas pressure on the temporal evolution of the electron density has been explored over a parameter range relevant for industry. Our experimental results show that the maximum electron density is in the order of 1014 m-3 and depends linearly on the EUV pulse energy. Furthermore, the maximum electron density depends quadratically on the pressure; the linear term is caused by photoionization and the quadratic term by subsequent electron impact ionization. The decay of the plasma is governed by ambipolar diffusion and, hence, becomes slower at elevated pressures. Similarities and differences of the same processes in argon are highlighted in this paper.

  1. Dynamics of the spatial electron density distribution of EUV-induced plasmas

    NASA Astrophysics Data System (ADS)

    van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Banine, V. Y.

    2015-11-01

    We studied the temporal evolution of the electron density distribution in a low pressure pulsed plasma induced by high energy extreme ultraviolet (EUV) photons using microwave cavity resonance spectroscopy (MCRS). In principle, MCRS only provides space averaged information about the electron density. However, we demonstrate here the possibility to obtain spatial information by combining multiple resonant modes. It is shown that EUV-induced plasmas, albeit being a rather exotic plasma, can be explained by known plasma physical laws and processes. Two stages of plasma behaviour are observed: first the electron density distribution contracts, after which it expands. It is shown that the contraction is due to cooling of the electrons. The moment when the density distribution starts to expand is related to the inertia of the ions. After tens of microseconds, the electrons reached the wall of the cavity. The speed of this expansion is dependent on the gas pressure and can be divided into two regimes. It is shown that the acoustic dominated regime the expansion speed is independent of the gas pressure and that in the diffusion dominated regime the expansion depends reciprocal on the gas pressure.

  2. Exploring the electron density in plasmas induced by extreme ultraviolet radiation in argon

    NASA Astrophysics Data System (ADS)

    van der Horst, R. M.; Beckers, J.; Osorio, E. A.; Banine, V. Y.

    2015-07-01

    The new generation of lithography tools use high energy EUV radiation which ionizes the present background gas due to photoionization. To predict and understand the long term impact on the highly delicate mirrors, it is essential to characterize these kinds of EUV-induced plasmas. We measured the electron density evolution in argon gas during and just after irradiation by a short pulse of EUV light at 13.5 nm by applying microwave cavity resonance spectroscopy. Dependencies on EUV pulse energy and gas pressure have been explored over a range relevant for industrial applications. Our experimental results show that the maximum reached electron density depends linearly on pulse energy. A quadratic dependence caused by photoionization and subsequent electron impact ionization by free electrons is found from experiments where the gas pressure is varied. This is demonstrated by our theoretical estimates presented in this manuscript as well.

  3. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    SciTech Connect

    Guido, Ciro A. Cortona, Pietro; Adamo, Carlo; Institut Universitaire de France, 103 Bd Saint-Michel, F-75005 Paris

    2014-03-14

    We extend our previous definition of the metric Δr for electronic excitations in the framework of the time-dependent density functional theory [C. A. Guido, P. Cortona, B. Mennucci, and C. Adamo, J. Chem. Theory Comput. 9, 3118 (2013)], by including a measure of the difference of electronic position variances in passing from occupied to virtual orbitals. This new definition, called Γ, permits applications in those situations where the Δr-index is not helpful: transitions in centrosymmetric systems and Rydberg excitations. The Γ-metric is then extended by using the Natural Transition Orbitals, thus providing an intuitive picture of how locally the electron density changes during the electronic transitions. Furthermore, the Γ values give insight about the functional performances in reproducing different type of transitions, and allow one to define a “confidence radius” for GGA and hybrid functionals.

  4. Highly collimated monoenergetic target-surface electron acceleration in near-critical-density plasmas

    SciTech Connect

    Mao, J. Y.; Chen, L. M.; Huang, K.; Ma, Y.; Zhao, J. R.; Yan, W. C.; Ma, J. L.; Wei, Z. Y.; Li, D. Z.; Aeschlimann, M.; Zhang, J.

    2015-03-30

    Optimized-quality monoenergetic target surface electron beams at MeV level with low normalized emittance (0.03π mm mrad) and high charge (30 pC) per shot have been obtained from 3 TW laser-solid interactions at a grazing incidence. The 2-Dimension particle-in-cell simulations suggest that electrons are wake-field accelerated in a large-scale, near-critical-density preplasma. It reveals that a bubble-like structure as an accelerating cavity appears in the near-critical-density plasma region and travels along the target surface. A bunch of electrons are pinched transversely and accelerated longitudinally by the wake field in the bubble. The outstanding normalized emittance and monochromaticity of such highly collimated surface electron beams could make it an ideal beam for fast ignition or may serve as an injector in traditional accelerators.

  5. Monte Carlo modeling of electron density in hypersonic rarefied gas flows

    SciTech Connect

    Fan, Jin; Zhang, Yuhuai; Jiang, Jianzheng

    2014-12-09

    The electron density distribution around a vehicle employed in the RAM-C II flight test is calculated with the DSMC method. To resolve the mole fraction of electrons which is several orders lower than those of the primary species in the free stream, an algorithm named as trace species separation (TSS) is utilized. The TSS algorithm solves the primary and trace species separately, which is similar to the DSMC overlay techniques; however it generates new simulated molecules of trace species, such as ions and electrons in each cell, basing on the ionization and recombination rates directly, which differs from the DSMC overlay techniques based on probabilistic models. The electron density distributions computed by TSS agree well with the flight data measured in the RAM-C II test along a decent trajectory at three altitudes 81km, 76km, and 71km.

  6. Electron density compression and oscillating effects on laser energy absorption in overdense plasma targets.

    PubMed

    Ge, Z Y; Zhuo, H B; Yu, W; Yang, X H; Yu, T P; Li, X H; Zou, D B; Ma, Y Y; Yin, Y; Shao, F Q; Peng, X J

    2014-03-01

    An analytical model for energy absorption during the interaction of an ultrashort, ultraintense laser with an overdense plasma is proposed. Both the compression effect of the electron density profile and the oscillation of the electron plasma surface are self-consistently included, which exhibit significant influences on the laser energy absorption. Based on our model, the general scaling law of the compression effect depending on laser strength and initial density is derived, and the temporal variation of the laser absorption due to the boundary oscillating effect is presented. It is found that due to the oscillation of the electron plasma surface, the laser absorption rate will vibrate periodically at ω or 2ω frequency for the p-polarized and s-polarized laser, respectively. The effect of plasma collision on the laser absorption has also been investigated, which shows a considerable rise in absorption with increasing electron-ion collision frequency for both polarizations. PMID:24730955

  7. All-electron time-dependent density functional theory with finite elements: time-propagation approach.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294

  8. Squeezed states of electrons and transitions of the density of states

    NASA Technical Reports Server (NTRS)

    Lee, Seung Joo; Um, Chung IN

    1993-01-01

    Electron systems which have low dimensional properties have been constructed by squeezing the motion in zero, one, or two-directions. An isolated quantum dot is modeled by a potential box with delta-profiled, penetrable potential walls embedded in a large outer box with infinitely high potential walls which represent the world function with respect to vacuum. We show the smooth crossover of the density of states from the three-dimensional to the quasi-zero dimensional electron gas.

  9. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe

    SciTech Connect

    Chen, Y. H.; Yang, X. Y.; Lin, C. E-mail: cjxiao@pku.edu.cn; Wang, X. G.; Xiao, C. J. E-mail: cjxiao@pku.edu.cn; Wang, L.; Xu, M.

    2014-11-15

    A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.

  10. Tailoring the core electron density in modulation-doped core‑multi-shell nanowires

    NASA Astrophysics Data System (ADS)

    Buscemi, Fabrizio; Royo, Miquel; Goldoni, Guido; Bertoni, Andrea

    2016-05-01

    We show how a proper radial modulation of the composition of core-multi-shell nanowires (NWs) critically enhances the control of the free-carrier density in the high-mobility core with respect to core‑single-shell structures, thus overcoming the technological difficulty of fine tuning the remote doping density. We calculate the electron population of the different NW layers as a function of the doping density and of several geometrical parameters by means of a self-consistent Schrödinger–Poisson approach: free carriers tend to localize in the outer shell and screen the core from the electric field of the dopants.

  11. Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.

    PubMed

    Matta, Chérif F

    2014-06-15

    The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pK(a)'s, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme-substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as "interacting quantum atoms (IQA)" energies which are expressible into an interaction matrix of two body terms (and diagonal one body "self" terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. PMID:24777743

  12. Modeling Biophysical and Biological Properties From the Characteristics of the Molecular Electron Density, Electron Localization and Delocalization Matrices, and the Electrostatic Potential

    PubMed Central

    Matta*, Chérif F

    2014-01-01

    The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all properties in the ground- and excited-states. The advantages of using molecular descriptors derived from these fundamental scalar fields, both accessible from theory and from experiment, in the formulation of quantitative structure-to-activity and structure-to-property relationships, collectively abbreviated as QSAR, are discussed. A few such descriptors encode for a wide variety of properties including, for example, electronic transition energies, pKa's, rates of ester hydrolysis, NMR chemical shifts, DNA dimers binding energies, π-stacking energies, toxicological indices, cytotoxicities, hepatotoxicities, carcinogenicities, partial molar volumes, partition coefficients (log P), hydrogen bond donor capacities, enzyme–substrate complementarities, bioisosterism, and regularities in the genetic code. Electronic fingerprinting from the topological analysis of the electron density is shown to be comparable and possibly superior to Hammett constants and can be used in conjunction with traditional bulk and liposolubility descriptors to accurately predict biological activities. A new class of descriptors obtained from the quantum theory of atoms in molecules' (QTAIM) localization and delocalization indices and bond properties, cast in matrix format, is shown to quantify transferability and molecular similarity meaningfully. Properties such as “interacting quantum atoms (IQA)” energies which are expressible into an interaction matrix of two body terms (and diagonal one body “self” terms, as IQA energies) can be used in the same manner. The proposed QSAR-type studies based on similarity distances derived from such matrix representatives of molecular structure necessitate extensive investigation before their utility is unequivocally established. © 2014 The Author and the Journal of Computational Chemistry Published

  13. Hybrid Shubnikov--de Haas-photoluminescence analysis of two-dimensional electron density in strained quantum well structures with heavily doped contact layers

    SciTech Connect

    Lovejoy, M.L.; Simmons, J.A. ); Ho, P.; Martin, P.A. )

    1994-06-27

    A hybrid analysis technique is presented to accurately extract the two-dimensional (2D) electron density of PHEMT structures in which multiple subbands are occupied and severe parallel conduction by heavily doped contact layers occurs. Complications due to shorted Hall voltages by the parallel contact layer, which precludes simple Hall analysis, and to multiple subband occupation, which requires high magnetic-field sweeps in Shubnikov--de Haas (SdH) measurements, are eliminated by this hybrid analysis that combines SdH measurements with photoluminescence measurements to extract the total 2D density. Comparisons with other methods demonstrate the high accuracy of this new technique.

  14. Microwave Transmission Measurements of the Electron Cloud Density In The Positron Ring of PEP-II

    SciTech Connect

    Pivi, M.T.F.; Krasnykh, A.K; Byrd, J.; Santis, S.De; Sonnad, K.G.; Caspers, F.; Kroyer, T.; /CERN

    2008-07-03

    Clouds of electrons in the vacuum chambers of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electron clouds over substantial lengths of the beam pipe. We applied a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave which is independently excited and transmitted over a straight section of the accelerator. The modulation in the wave transmission which appear to increase in depth when the clearing solenoids are switched off, seem to be directly correlated to the electron cloud density in the section. Furthermore, we expect a larger phase shift of a wave transmitted through magnetic dipole field regions if the transmitted wave couples with the gyration motion of the electrons. We have used this technique to measure the average electron cloud density (ECD) specifically for the first time in magnetic field regions of a new 4-dipole chicane in the positron ring of the PEP-II collider at SLAC. In this paper we present and discuss the measurements taken in the Low Energy Ring (LER) between 2006 and 2008.

  15. Microwave Transmission Measurements of the Electron Cloud density In the Positron Ring of PEP-II

    SciTech Connect

    Pivi, Mauro T.F.; Krasnykh, Anatoly K.; Byrd, John; De Santis, Stefano; Sonnaad, Kiran G.; Caspers, Fritz; Kroyer, Tom

    2008-06-18

    Clouds of electrons in the vacuum chambers of accelerators of positively charged particle beams present a serious limitation for operation of these machines at high currents. Because of the size of these accelerators, it is difficult to probe the low energy electrons clouds over substantial lengths of the beam pipe. We applied a novel technique to directly measure the electron cloud density via the phase shift induced in a TE wave which is independently excited and transmitted over a straight section of the accelerator. The modulation in the wave transmission which appears to increase in depth when the clearing solenoids are switched off, seem to be directly correlated to the electron cloud density in the section. Furthermore, we expect a larger phase shift of a wave transmitted through magnetic dipole field regionsif the transmitted wave couples with the gyration motion of the electrons. We have used this technique to measure the average electron cloud density (ECD) specifically for the first time in magnetic field regions of a new 4-dipole chicane in the positron ring of the PEP-II collider at SLAC. In this paper we present and discuss the measurements taken in the Low Energy Ring (LER) between 2006 and 2008.

  16. Development and application of diagnostic instrumentation for measurement of electron density and conductivity

    SciTech Connect

    Bauman, L.E.

    1990-05-01

    The purpose of this contract was to assemble and demonstrate in the laboratory a Faraday rotation system for measurement of electron density and conductivity, with the intent to produce a system suitable for diagnostic support of the development of pulsed, space-based magnetohydrodynamic (MHD) power systems. Two system configurations were tested: (1) a rotating polarizer and (2) a beam splitting polarizer. Due to the short path length plasma produced in the laboratory flame, the long wavelength 496 {mu}m methyl fluoride laser line was used and only the more sensitive rotating polarizer configuration was used for the demonstration experiments. Electron number densities from 2 {times} 10{sup 19} to 9 {times} 10{sup 19} were measured with good agreement to statistical equilibrium (Saha) calculations using emission absorption-measured flame temperatures and neutral seed atom number seed atom nuclear densities. The electron collision frequencies were measured by transmission measurements. Combining these two measurements gave measured electron conductivities of between 4 and 12 mohs/m. These results compared reasonably well with those found with an electron collision frequency model combined with chemical equilibrium calculations and the emission absorption measurements. Ellipticity measurements of electron collision frequency were not possible due to the short path length of the laboratory plasma. 46 refs., 25 figs., 9 tabs.

  17. One-electron reduced density matrices of strongly correlated harmonium atoms

    SciTech Connect

    Cioslowski, Jerzy

    2015-03-21

    Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω{sup 5/6} asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω{sup 2/3} scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill’s asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

  18. Assimilating Electron Density Profiles Measured by the Real Time Global Ionospheric Radio Observatory - GIRO

    NASA Astrophysics Data System (ADS)

    Reinisch, B. W.; Galkin, I. A.

    2009-04-01

    Operational applications of ionospheric models, whether they are first principles or data-driven models, rely on the accuracy of the models during quiet and disturbed conditions. Of course models can correctly describe ionospheric weather only if they assimilate measured ionospheric characteristics and electron density profiles (EDPs). For the "assimilating model" to make correct predictions, the measurements in turn must be accurate and reliable. Ionosondes provide the most accurate vertical EDPs at the site locations but do not cover all parts of the globe. Ionogram-derived EDPs have become the ground truth reference for ionospheric specification, presenting the unrivaled accuracy of the data on continuous demand for validation of alternative ionospheric techniques, including radio occultation, ultraviolet, and tomography. In recent years the digisonde network of ionosondes has grown to eighty stations and is expected to expand to more than 100 stations in the next couple of years. The new Digisonde-4D is running the Automatic Real Time Ionogram Scaler with True height inversion, ARTIST-5. The ARTIST-5 autoscaling program now calculates the EDPs together with density uncertainty limits at each height, making the data products suitable for ingestion in assimilative ionospheric models. In order to specify uncertainty at each height, two boundary profiles, inner and outer, are determined. The inner and outer boundaries reflect the uncertainties of the critical frequencies of each layer, the internal uncertainty of the starting height of the profile, and the uncertainties of the E valley model representation. The actual uncertainties are calculated from a cumulative difference characteristic representing a mismatch between automatically and manually scaled parameters (i.e., foF2, foF1) for the same ionogram. The cumulative differences are determined from statistical analysis of a large amount of ionograms for a specific station. The characteristics of interest are

  19. Classification and assessment of retrieved electron density maps in coherent X-ray diffraction imaging using multivariate analysis.

    PubMed

    Sekiguchi, Yuki; Oroguchi, Tomotaka; Nakasako, Masayoshi

    2016-01-01

    Coherent X-ray diffraction imaging (CXDI) is one of the techniques used to visualize structures of non-crystalline particles of micrometer to submicrometer size from materials and biological science. In the structural analysis of CXDI, the electron density map of a sample particle can theoretically be reconstructed from a diffraction pattern by using phase-retrieval (PR) algorithms. However, in practice, the reconstruction is difficult because diffraction patterns are affected by Poisson noise and miss data in small-angle regions due to the beam stop and the saturation of detector pixels. In contrast to X-ray protein crystallography, in which the phases of diffracted waves are experimentally estimated, phase retrieval in CXDI relies entirely on the computational procedure driven by the PR algorithms. Thus, objective criteria and methods to assess the accuracy of retrieved electron density maps are necessary in addition to conventional parameters monitoring the convergence of PR calculations. Here, a data analysis scheme, named ASURA, is proposed which selects the most probable electron density maps from a set of maps retrieved from 1000 different random seeds for a diffraction pattern. Each electron density map composed of J pixels is expressed as a point in a J-dimensional space. Principal component analysis is applied to describe characteristics in the distribution of the maps in the J-dimensional space. When the distribution is characterized by a small number of principal components, the distribution is classified using the k-means clustering method. The classified maps are evaluated by several parameters to assess the quality of the maps. Using the proposed scheme, structure analysis of a diffraction pattern from a non-crystalline particle is conducted in two stages: estimation of the overall shape and determination of the fine structure inside the support shape. In each stage, the most accurate and probable density maps are objectively selected. The validity

  20. Statistical studies of electron density around lunar wake boundary derived from WFC observation onboard KAGUYA

    NASA Astrophysics Data System (ADS)

    Kasahara, Y.; Kanatani, K.; Goto, Y.; Hashimoto, K.; Omura, Y.; Kumamoto, A.; Ono, T.; Nishino, M. N.; Saito, Y.; Tsunakawa, H.

    2011-12-01

    The waveform capture (WFC) [1,2] onboard KAGUYA measured two components of electric wave signals detected by the two orthogonal 30 m tip-to-tip antennas from 100Hz to 1MHz during the mission period of KAGUYA from November, 2007 to June 2009. By taking advantage of a moon orbiter, the WFC was expected to measure plasma waves related to solar wind-moon interaction, mini-magnetospheres caused by magnetic anomaly on the lunar surface, and radio emissions to be observed from the moon. Because the moon is basically non-magnetized, the solar wind particles directly hit the lunar surface and a plasma cavity called the "lunar wake" is created behind the moon. We investigated electron density profile around the terminator of the moon from the local plasma frequency obtained by WFC. Because our measurement is a direct method measuring the local plasma frequency, we expect absolute density can be derived. KAGUYA experienced encounters with the lunar wake every 2 hours at an altitude of ~100km in the nominal mission, we first analyzed electron density statistically when KAGUYA was located in the solar wind comparing with the data from WIND. Using these observation data, we constructed an electron density model around the lunar wake boundary region. We also report several interesting feature in the profile such as asymmetric structure depending on the direction of interplanetary magnetic field (IMF). KAGUYA was descended to the 50 km altitude and was descended again down to 10-30km in lower altitude (perilune). Electron density in the lower altitude region is also studied using the data obtained in the extended mission. We found electron density slightly increases in the lower altitude region. [1] Y. Kasahara et al., Earth, Planets and Space, 60, 341-351, 2008. [2] T. Ono et al., Space Science Review, doi:10.1007/s11214-010-9673-8, 2010.

  1. Martian electron density profiles retrieved from Mars Express dual-frequency radio occultation measurements

    NASA Astrophysics Data System (ADS)

    Zhang, S. J.; Cui, J.; Guo, P.; Li, J. L.; Ping, J. S.; Jian, N. C.; Zhang, K. F.

    2015-05-01

    The S- and X-band dual-frequency Doppler radio occultation observations obtained by the Mars Express Radio Science (MaRS) experiments are reduced in this study. A total of 414 Martian electron density profiles are retrieved covering the period from DOY 93 2004 to DOY 304 2012. These observations are well distributed over both longitude and latitude, with Sun-Mars distance varying from 1.38 AU to 1.67 AU, the solar zenith angle (SZA) ranging from 52 ° to 122 ° . Due to the improved vertical resolution for the MaRS experiments, the vertical structures of the retrieved profiles appear to be more complicated than those revealed by early radio occultation experiments. Dayside electron density profiles have primary peaks (M2) typically around 130 km and secondary peaks (M1) around 110 km. Nightside electron density profiles are highly variable, many of which do not have double layer structures. Both the dayside and nightside electron density profiles reveal some atypical features such as topside layering above M2 and bottom-side layering below M1. The former likely represent the plasma fluctuations in response to the solar wind (SW) interactions with the Martian ionosphere, whereas the latter is thought to be induced by the meteoric influx. We fit the peak electron density of profiles up to terminator with a simple power relation (Nm =N0 Chk (χ) ) , with the best-fit subsolar peak electron density being N0 = (1.499 ± 0.002) ×105cm-3 , and the best-fit power index being k = 0.513 ± 0.001 . The measured total electron content (TEC) is obtained by integrating the observed electron density profile vertically from 50 km to 400 km, which is then compared with the ideal TEC computed from the one-layer Chapman model. We find that the one-layer Chapman model can generally underestimate the measured TEC up to ∼ 0.1 TECU (1TECU = 1.0 ×1016m-2) for 55 °

  2. Accurate analysis of electron transfer from quantum dots to metal oxides in quantum dot sensitized solar cells

    NASA Astrophysics Data System (ADS)

    Javad Fahimi, Mohammad; Fathi, Davood; Ansari-Rad, Mehdi

    2015-09-01

    Electron transfer rate from quantum dot (QD) to metal oxide (MO) in quantum dot sensitized solar cells (QDSSCs) has an important role in the efficiency. In this work, we analyse the electron transfer rate from CdSe, CdS and CdTe QDs to TiO2, ZnO and SnO2 MOs by extending the related equations with considering various effects, based on the Marcus theory. In this regard, the effects of QD diameter, QD-MO spacing, the crystalline defects, temperature, and the reorganizational energy, on the electron transfer rate are investigated. The results show that, the maximum electron transfer rate is achieved for CdTe QD with the mentioned three MOs. Moreover, in order to direct the designer to reach the appropriate QDs-MOs combinations for obtaining the maximum electron transfer rate, the average electron transfer rate for various combinations is calculated. For the verification of simulation method, a part of work has been compared with the previous experimental and theoretical results, which indicates the correctness of our simulation algorithm.

  3. Simulation of Electron Cloud Density Distributions in RHIC Dipoles at Injection and Transition and Estimates for Scrubbing Times

    SciTech Connect

    He,P.; Blaskiewicz, M.; Fischer, W.

    2009-01-02

    In this report we summarize electron-cloud simulations for the RHIC dipole regions at injection and transition to estimate if scrubbing over practical time scales at injection would reduce the electron cloud density at transition to significantly lower values. The lower electron cloud density at transition will allow for an increase in the ion intensity.

  4. Electron density profile measurements at a self-focusing ion beam with high current density and low energy extracted through concave electrodes

    SciTech Connect

    Fujiwara, Y. Nakamiya, A.; Sakakita, H.; Hirano, Y.; Kiyama, S.; Koguchi, H.

    2014-02-15

    The self-focusing phenomenon has been observed in a high current density and low energy ion beam. In order to study the mechanism of this phenomenon, a special designed double probe to measure the electron density and temperature is installed into the chamber where the high current density ion beam is injected. Electron density profile is successfully measured without the influence of the ion beam components. Estimated electron temperature and density are ∼0.9 eV and ∼8 × 10{sup 8} cm{sup −3} at the center of ion beam cross section, respectively. It was found that a large amount of electrons are spontaneously accumulated in the ion beam line in the case of self-forcing state.

  5. Amplification of current density modulation in a FEL with an infinite electron beam

    SciTech Connect

    Wang, G.; Litvinenko, V.N.; Webb, S.D.

    2011-03-28

    We show that the paraxial field equation for a free electron laser (FEL) in an infinitely wide electron beam with {kappa}-2 energy distribution can be reduced to a fourth ordinary differential equation (ODE). Its solution for arbitrary initial phase space density modulation has been derived in the wave-vector domain. For initial current modulation with Gaussian profile, close form solutions are obtained in space-time domain. In developing an analytical model for a FEL-based coherent electron cooling system, an infinite electron beam has been assumed for the modulation and correction processes. While the assumption has its limitation, it allows for an analytical close form solution to be obtained, which is essential for investigating the underlying scaling law, benchmarking the simulation codes and understanding the fundamental physics. 1D theory was previously applied to model a CeC FEL amplifier. However, the theory ignores diffraction effects and does not provide the transverse profile of the amplified electron density modulation. On the other hand, 3D theories developed for a finite electron beam usually have solutions expanded over infinite number of modes determined by the specific transverse boundary conditions. Unless the mode with the largest growth rate substantially dominates other modes, both evaluation and extracting scaling laws can be complicated. Furthermore, it is also preferable to have an analytical FEL model with assumptions consistent with the other two sections of a CeC system. Recently, we developed the FEL theory in an infinitely wide electron beam with {kappa}-1 (Lorentzian) energy distribution. Close form solutions have been obtained for the amplified current modulation initiated by an external electric field with various spatial-profiles. In this work, we extend the theory into {kappa}-2 energy distribution and study the evolution of current density induced by an initial density modulation.

  6. Excitation density distribution in electron-beam-pumped ZnSe semiconductor lasers

    SciTech Connect

    Donskoi, E N; Zalyalov, A N; Petrushin, O N; Savel'ev, Yu A; Tarasov, M D; Shigaev, Yu S; Zhdanova, E V; Zverev, M M; Peregudov, D V; Ivanov, S V; Sedova, I V; Sorokin, S V

    2008-12-31

    The spatial density distribution of the absorbed energy in ZnSe semiconductor lasers excited by electrons with energies from 2 keV to 1 MeV is calculated by the Monte-Carlo method. Approximate analytic expressions determining the absorbed energy of electrons in ZnSe are presented. The pump power threshold in a semiconductor quantum-well ZnSe structure is experimentally determined. The lasing threshold in such structures is estimated as a function of the electron energy. (active media)

  7. Estimations of electron densities and temperatures in He-3 dominated plasmas. [in nuclear pumped lasers

    NASA Technical Reports Server (NTRS)

    Depaola, B. D.; Marcum, S. D.; Wrench, H. K.; Whitten, B. L.; Wells, W. E.

    1979-01-01

    It is very useful to have a method of estimation for electron temperature and electron densities in nuclear pumped plasmas because measurements of such quantities are very difficult. This paper describes a method, based on rate equation analysis of the ionized species in the plasma and the electron energy balance. In addition to the ionized species, certain neutral species must also be calculated. Examples are given for pure helium and a mixture of helium and argon. In the HeAr case, He(+), He2(+), He/2 3S/, Ar(+), Ar2(+), and excited Ar are evaluated.

  8. Thermalization time of noble metal nanoparticles: effects of the electron density profile

    NASA Astrophysics Data System (ADS)

    López-Bastidas, C.

    2012-02-01

    The lack of d-electron screening in the s-electron spill-out region at the surface of Ag nanoparticles increases the electron-electron interaction in this region compared to the bulk. Therefore when comparing the electron-electron interaction contribution to the thermalization time of nanoparticles of varying radius, smaller particles thermalize faster due to the increased surface to bulk ratio. One aspect which has not been addressed is the effect of the spatial distribution of charge at the surface of the nanoparticle. In this work it is shown that the size dependence of the thermalization time is very sensitive to the surface density profile. The electron thermalization time of conduction electrons in noble metal nanoparticles as a function of the radius is calculated. The sensitivity of the scattering rate to the spatial distribution of charge at the surface of the nanostructure is analyzed using several model surface profiles. The change in surface charge distribution via charging or coating of the nanospheres is shown to be a tool for control and probing of the ultra-fast electron-electron dynamics in metallic nanoparticles.

  9. Optimal control of the electronic current density: Application to one- and two-dimensional one-electron systems

    SciTech Connect

    Kammerlander, David; Marques, Miguel A. L.; Castro, Alberto

    2011-04-15

    Quantum optimal control theory is a powerful tool for engineering quantum systems subject to external fields such as the ones created by intense lasers. The formulation relies on a suitable definition for a target functional, that translates the intended physical objective to a mathematical form. We propose the use of target functionals defined in terms of the one-particle density and its current. A strong motivation for this is the possibility of using time-dependent density-functional theory for the description of the system dynamics. We exemplify this idea by defining an objective functional that on one hand attempts a large overlap with a target density and on the other hand minimizes the current. The latter requirement leads to optimized states with increased stability, which we prove with a few examples of one- and two-dimensional one-electron systems.

  10. A new interferometry-based electron density fluctuation diagnostic on Alcator C-Moda)

    NASA Astrophysics Data System (ADS)

    Kasten, C. P.; Irby, J. H.; Murray, R.; White, A. E.; Pace, D. C.

    2012-10-01

    The two-color interferometry diagnostic on the Alcator C-Mod tokamak has been upgraded to measure fluctuations in the electron density and density gradient for turbulence and transport studies. Diagnostic features and capabilities are described. In differential mode, fast phase demodulation electronics detect the relative phase change between ten adjacent, radially-separated (ΔR = 1.2 cm, adjustable), vertical-viewing chords, which allows for measurement of the line-integrated electron density gradient. The system can be configured to detect the absolute phase shift of each chord by comparison to a local oscillator, measuring the line-integrated density. Each chord is sensitive to density fluctuations with kR < 20.3 cm-1 and is digitized at up to 10 MS/s, resolving aspects of ion temperature gradient-driven modes and other long-wavelength turbulence. Data from C-Mod discharges is presented, including observations of the quasi-coherent mode in enhanced D-alpha H-mode plasmas and the weakly coherent mode in I-mode.

  11. Plasma devices to guide and collimate a high density of MeV electrons.

    PubMed

    Kodama, R; Sentoku, Y; Chen, Z L; Kumar, G R; Hatchett, S P; Toyama, Y; Cowan, T E; Freeman, R R; Fuchs, J; Izawa, Y; Key, M H; Kitagawa, Y; Kondo, K; Matsuoka, T; Nakamura, H; Nakatsutsumi, M; Norreys, P A; Norimatsu, T; Snavely, R A; Stephens, R B; Tampo, M; Tanaka, K A; Yabuuchi, T

    2004-12-23

    The development of ultra-intense lasers has facilitated new studies in laboratory astrophysics and high-density nuclear science, including laser fusion. Such research relies on the efficient generation of enormous numbers of high-energy charged particles. For example, laser-matter interactions at petawatt (10(15) W) power levels can create pulses of MeV electrons with current densities as large as 10(12) A cm(-2). However, the divergence of these particle beams usually reduces the current density to a few times 10(6) A cm(-2) at distances of the order of centimetres from the source. The invention of devices that can direct such intense, pulsed energetic beams will revolutionize their applications. Here we report high-conductivity devices consisting of transient plasmas that increase the energy density of MeV electrons generated in laser-matter interactions by more than one order of magnitude. A plasma fibre created on a hollow-cone target guides and collimates electrons in a manner akin to the control of light by an optical fibre and collimator. Such plasma devices hold promise for applications using high energy-density particles and should trigger growth in charged particle optics. PMID:15616556

  12. Three-dimensional electron density along the WSA and MSNA latitudes probed by FORMOSAT-3/COSMIC

    NASA Astrophysics Data System (ADS)

    Chang, F. Y.; Liu, J. Y.; Chang, L. C.; Lin, C. H.; Chen, C. H.

    2015-09-01

    In this paper, we employ electron density profiles derived by the GPS radio occultation experiment aboard the FORMOSAT-3/COSMIC (F3/C) satellites to examine the electron density on geographic latitudes of 40° to 80° in the Southern hemisphere and 30° to 60° in the Northern hemisphere at various global fixed local times from February 2009 to January 2010. The results reveal that an eastward shift of a single-peak plasma density feature occurs along the Weddell Sea Anomaly (WSA) latitudes, while a double-peak plasma density feature appears along the northern Mid-latitude Summer Nighttime Anomaly (MSNA) latitudes. A cross-comparison between three-dimensional F3/C electron density and HWM93 simulation confirms that the magnetic meridional effect and vertical effect caused by neutral winds exhibit the eastward shifts. Furthermore, we find that the eastward shift of the peaks when viewed as a function of local time suggests that they could be interpreted as being comprised of different tidal components with distinct zonal phase velocities in local time.

  13. Extreme density-driven delocalization error for a model solvated-electron system

    SciTech Connect

    Johnson, Erin R. Otero-de-la-Roza, A. Dale, Stephen G.

    2013-11-14

    Delocalization (or charge-transfer) error is one of the scarce but spectacular failures of density-functional theory. It is particularly apparent in extensively delocalized molecules, and manifests in the calculation of bandgaps, reaction barriers, and dissociation limits. Even though delocalization error is always present in the self-consistent electron density, the differences from reference densities are often quite subtle and the error tends to be driven by the exchange-correlation energy expression. In this article, we propose a model system (the Kevan model) where approximate density functionals predict dramatically different charge distributions because of delocalization error. The model system consists of an electron trapped in a water hexamer and is a finite representation of an experimentally observed class of solids: electrides. The Kevan model is of fundamental interest because it allows the estimation of charge transfer error without recourse to fractional charge calculations, but our results are also relevant in the context of the modeling of confined electrons in density-functional theory.

  14. Raman calibration of the HT-7 yttrium aluminum garnet Thomson scattering for electron density measurements

    SciTech Connect

    Zang Qing; Zhao Junyu; Gao Xiang; Shi Lingwei; Zhang Tao; Xi Xiaoqi; Yang Li; Hu Qingsheng; Sajjad, S.

    2007-11-15

    A multipulse neodym doped yttrium aluminum garnet laser Thomson scattering system calibrated by the anti-Stokes rotational Raman scattering from nitrogen gas had been developed in the HT-7 superconducting Tokmak. By virtue of this system, measured electron density results of the plasma were obtained. The results showed good repeatability and its total uncertainty was estimated to be {+-}18%.

  15. Partial-reflection studies of D-region winter variability. [electron density measurements

    NASA Technical Reports Server (NTRS)

    Denny, B. W.; Bowhill, S. A.

    1973-01-01

    D-region electron densities were measured from December, 1972, to July, 1973, at Urbana, Illinois (latitude 40.2N) using the partial-reflection technique. During the winter, electron densities at altitudes of 72, 76.5, and 81 km show cyclical changes with a period of about 5 days that are highly correlated between these altitudes, suggesting that the mechanism responsible for the winter anomaly in D-region ionization applies throughout this height region. From January 13 to February 3, a pronounced wave-like variation occurred in the partial-reflection measurements, apparently associated with a major stratospheric warming that developed in that period. During the same time period, a traveling periodic variation is observed in the 10-mb height; it is highly correlated with the partial-reflection measurements. Electron density enhancements occur approximately at the same time as increases in the 10-mb height. Comparison of AL and A3 absorption measurements with electron density measurements below 82 km indicates that the winter anomaly in D-region ionization is divided into two types. Type 1, above about 82 km, extends horizontally for about 200 km while type 2, below about 82 km, extends for a horizontal scale of at least 1000 km.

  16. Time Evolution of the Electron and Ar* Metastable Atom Densities in Pulsed Plasmas

    SciTech Connect

    Sikimic, Brankica; Stefanovic, Ilija; Winter, Joerg; Denysenko, Igor; Sadeghic, Nader

    2011-11-29

    Metastable and electron densities of pulsed argon plasma containing nano-sized particles were measured by the means of Laser Absorption Spectroscopy and Microwave Interferometry, respectively. Laser Induced Fluorescence was probing the Ar* metastable axial distribution during one dust growing cycle. The experimental results of the dust-free and dusty plasma afterglow were compared to the results obtained by a global model.

  17. Charge density stabilised local electron spin pair states in insulating polymers

    SciTech Connect

    Serra, S.; Dissado, L. A.

    2014-12-14

    A model is presented that addresses the energy stability of localized electron states in insulating polymers with respect to delocalized free electron-like states at variable charge densities. The model was derived using an effective Hamiltonian for the total energy of electrons trapped in large polarons and spin-paired bipolarons, which includes the electrostatic interaction between charges that occurs when the charge density exceeds the infinite dilution limit. The phase diagram of the various electronic states with respect to the charge density is derived using parameters determined from experimental data for polyethylene, and it is found that a phase transition from excess charge in the form of stable polarons to a stable state of bipolarons with charge = 2 and spin number S = 0 is predicted for a charge density between 0.2 C/m{sup 3} and ∼2 C/m{sup 3}. This transition is consistent with a change from low mobility charge transport to charge transport in the form of pulses with a mobility orders of magnitude higher that has been observed in several insulating polymers.

  18. Performance of a local electron density trigger to select extensive air showers at sea level

    NASA Technical Reports Server (NTRS)

    Abbas, T.; Madani, J.; Ashton, F.

    1985-01-01

    Time coincident voltage pulses in the two closely space (1.6m) plastic scintillators were recorded. Most of the recorded events are expeted to be due to electrons in cosmic ray showers whose core fall at some distance from the detectors. This result is confirmed from a measurement of the frequency distribution of the recorded density ratios of the two scintillators.

  19. Direct evaluation via forced oscillation method of the electronic state density of sizable clusters.

    PubMed

    Conte, R; Arrighini, G P; Guidotti, C

    2007-01-30

    Metal clusters described in the framework of a simple tight binding model have been studied. Application of a dynamical approach (FOM), jointly with efficient storage of the sparse Hamiltonian matrix involved, is shown to allow direct evaluation of the electronic state density of sizable cubic-symmetry aggregates. PMID:17186475

  20. Density functional theory for low-energy electron-molecule scattering

    NASA Astrophysics Data System (ADS)

    Burke, Kieron; Wasserman, Adam

    2004-09-01

    Time-dependent density functional theory (TDDFT) is becoming popular as an approach to time-dependent electronic problems[1]. In the weak field regime, TDDFT predicts electronic transition frequencies and optical spectra of atoms, molecules, clusters, and solids, with an accuracy comparable to high-level wavefunction calculations at a fraction of the computational cost[2]. For large systems, TDDFT is the method of choice. Given the importance of correlation effects in low-energy electron-molecule scattering, extracting scattering amplitudes from TDDFT appears desirable. I will review this background, and outline how this can be done[3]. Detailed results will be shown by Wasserman in another talk. [1] Time-Dependent Density Functional Theory, M.A.L. Marques and E.K.U. Gross, Annu. Rev. Phys. Chem. 55, 427 (2004). [2] Time-dependent density functional theory in quantum chemistry, F. Furche and K. Burke, to appear in 1st vol. of Annu. Rev. of Computational Chemistry (2004) [3] Electron-molecule scattering from time-dependent density functional theory A. Wasserman, N.T. Maitra, and K. Burke, submitted (see http:dft.rutgers.edu/pubs/publist.html).