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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. Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities

    NASA Astrophysics Data System (ADS)

    Chachiyo, Teepanis

    2016-07-01

    A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10-3 hartree. The correlation energy is a function of a density parameter rs and is of the form a * ln ( 1 + /b r s + /b rs 2 ) . The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.

  3. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    PubMed

    Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

    2016-02-01

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications. PMID:26794241

  4. Photo-detachment signal analysis to accurately determine electronegativity, electron temperature, and charged species density

    NASA Astrophysics Data System (ADS)

    Oudini, N.; Sirse, N.; Taccogna, F.; Ellingboe, A. R.; Bendib, A.

    2016-09-01

    Laser pulse induced photo-detachment combined with Langmuir probing has been introduced to diagnose plasma electronegativity. This technique uses a laser pulse to convert negative ions into electron-atom pairs and tracks the change of electron saturation current by a Langmuir probe. The existing model determines plasma electronegativity as the ratio of electron saturation current before and after detachment. However, this model depends on various assumptions and neglects the formation of a potential barrier between the laser channel and surrounding electronegative plasma. In this letter, we present a new analytical model to analyze photo-detachment signals in order to improve the accuracy of electronegativity measurements and extend this technique for measuring electron temperature and charged species density. This analytical model is supported by Particle-In-Cell simulation of electronegative plasma dynamics following laser photo-detachment. The analysis of the signal, detected on a simulated probe, shows that the present analytical model determines electronegativity, electron temperature, and plasma density with a relative error of ˜20%, ˜20%, and ˜50%, respectively, whereas the electronegativity obtained from a previous model is underestimated by an order of magnitude.

  5. 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.

  6. Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

    PubMed

    Johnson, Erin R; Contreras-García, Julia

    2011-08-28

    We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems.

  7. Use of quantitative shape-activity relationships to model the photoinduced toxicity of polycyclic aromatic hydrocarbons: Electron density shape features accurately predict toxicity

    SciTech Connect

    Mezey, P.G.; Zimpel, Z.; Warburton, P.; Walker, P.D.; Irvine, D.G.; Huang, X.D.; Dixon, D.G.; Greenberg, B.M.

    1998-07-01

    The quantitative shape-activity relationship (QShAR) methodology, based on accurate three-dimensional electron densities and detailed shape analysis methods, has been applied to a Lemna gibba photoinduced toxicity data set of 16 polycyclic aromatic hydrocarbon (PAH) molecules. In the first phase of the studies, a shape fragment QShAR database of PAHs was developed. The results provide a very good match to toxicity based on a combination of the local shape features of single rings in comparison to the central ring of anthracene and a more global shape feature involving larger molecular fragments. The local shape feature appears as a descriptor of the susceptibility of PAHs to photomodification and the global shape feature is probably related to photosensitization activity.

  8. Enhanced Constraints for Accurate Lower Bounds on Many-Electron Quantum Energies from Variational Two-Electron Reduced Density Matrix Theory

    NASA Astrophysics Data System (ADS)

    Mazziotti, David A.

    2016-10-01

    A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T 2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T 2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.

  9. 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).

  10. Visualization of electronic density

    DOE PAGES

    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.

  11. 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

  12. 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.

  13. Hounsfield unit density accurately predicts ESWL success.

    PubMed

    Magnuson, William J; Tomera, Kevin M; Lance, Raymond S

    2005-01-01

    Extracorporeal shockwave lithotripsy (ESWL) is a commonly used non-invasive treatment for urolithiasis. Helical CT scans provide much better and detailed imaging of the patient with urolithiasis including the ability to measure density of urinary stones. In this study we tested the hypothesis that density of urinary calculi as measured by CT can predict successful ESWL treatment. 198 patients were treated at Alaska Urological Associates with ESWL between January 2002 and April 2004. Of these 101 met study inclusion with accessible CT scans and stones ranging from 5-15 mm. Follow-up imaging demonstrated stone freedom in 74.2%. The overall mean Houndsfield density value for stone-free compared to residual stone groups were significantly different ( 93.61 vs 122.80 p < 0.0001). We determined by receiver operator curve (ROC) that HDV of 93 or less carries a 90% or better chance of stone freedom following ESWL for upper tract calculi between 5-15mm.

  14. 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.

  15. Fractionating Polymer Microspheres as Highly Accurate Density Standards.

    PubMed

    Bloxham, William H; Hennek, Jonathan W; Kumar, Ashok A; Whitesides, George M

    2015-07-21

    This paper describes a method of isolating small, highly accurate density-standard beads and characterizing their densities using accurate and experimentally traceable techniques. Density standards have a variety of applications, including the characterization of density gradients, which are used to separate objects in a variety of fields. Glass density-standard beads can be very accurate (±0.0001 g cm(-3)) but are too large (3-7 mm in diameter) for many applications. When smaller density standards are needed, commercial polymer microspheres are often used. These microspheres have standard deviations in density ranging from 0.006 to 0.021 g cm(-3); these distributions in density make these microspheres impractical for applications demanding small steps in density. In this paper, commercial microspheres are fractionated using aqueous multiphase systems (AMPS), aqueous mixture of polymers and salts that spontaneously separate into phases having molecularly sharp steps in density, to isolate microspheres having much narrower distributions in density (standard deviations from 0.0003 to 0.0008 g cm(-3)) than the original microspheres. By reducing the heterogeneity in densities, this method reduces the uncertainty in the density of any specific bead and, therefore, improves the accuracy within the limits of the calibration standards used to characterize the distributions in density.

  16. 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.

  17. 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.

  18. Accurate photometric redshift probability density estimation - method comparison and application

    NASA Astrophysics Data System (ADS)

    Rau, Markus Michael; Seitz, Stella; Brimioulle, Fabrice; Frank, Eibe; Friedrich, Oliver; Gruen, Daniel; Hoyle, Ben

    2015-10-01

    We introduce an ordinal classification algorithm for photometric redshift estimation, which significantly improves the reconstruction of photometric redshift probability density functions (PDFs) for individual galaxies and galaxy samples. As a use case we apply our method to CFHTLS galaxies. The ordinal classification algorithm treats distinct redshift bins as ordered values, which improves the quality of photometric redshift PDFs, compared with non-ordinal classification architectures. We also propose a new single value point estimate of the galaxy redshift, which can be used to estimate the full redshift PDF of a galaxy sample. This method is competitive in terms of accuracy with contemporary algorithms, which stack the full redshift PDFs of all galaxies in the sample, but requires orders of magnitude less storage space. The methods described in this paper greatly improve the log-likelihood of individual object redshift PDFs, when compared with a popular neural network code (ANNZ). In our use case, this improvement reaches 50 per cent for high-redshift objects (z ≥ 0.75). We show that using these more accurate photometric redshift PDFs will lead to a reduction in the systematic biases by up to a factor of 4, when compared with less accurate PDFs obtained from commonly used methods. The cosmological analyses we examine and find improvement upon are the following: gravitational lensing cluster mass estimates, modelling of angular correlation functions and modelling of cosmic shear correlation functions.

  19. 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.

  20. 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

  1. 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 ...

  2. 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).

  3. Electron Microprobe Analysis Techniques for Accurate Measurements of Apatite

    NASA Astrophysics Data System (ADS)

    Goldoff, B. A.; Webster, J. D.; Harlov, D. E.

    2010-12-01

    Apatite [Ca5(PO4)3(F, Cl, OH)] is a ubiquitous accessory mineral in igneous, metamorphic, and sedimentary rocks. The mineral contains halogens and hydroxyl ions, which can provide important constraints on fugacities of volatile components in fluids and other phases in igneous and metamorphic environments in which apatite has equilibrated. Accurate measurements of these components in apatite are therefore necessary. Analyzing apatite by electron microprobe (EMPA), which is a commonly used geochemical analytical technique, has often been found to be problematic and previous studies have identified sources of error. For example, Stormer et al. (1993) demonstrated that the orientation of an apatite grain relative to the incident electron beam could significantly affect the concentration results. In this study, a variety of alternative EMPA operating conditions for apatite analysis were investigated: a range of electron beam settings, count times, crystal grain orientations, and calibration standards were tested. Twenty synthetic anhydrous apatite samples that span the fluorapatite-chlorapatite solid solution series, and whose halogen concentrations were determined by wet chemistry, were analyzed. Accurate measurements of these samples were obtained with many EMPA techniques. One effective method includes setting a static electron beam to 10-15nA, 15kV, and 10 microns in diameter. Additionally, the apatite sample is oriented with the crystal’s c-axis parallel to the slide surface and the count times are moderate. Importantly, the F and Cl EMPA concentrations are in extremely good agreement with the wet-chemical data. We also present EMPA operating conditions and techniques that are problematic and should be avoided. J.C. Stormer, Jr. et al., Am. Mineral. 78 (1993) 641-648.

  4. Teaching Chemistry with Electron Density Models.

    ERIC Educational Resources Information Center

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-01-01

    Describes a method for teaching electronic structure and its relevance to chemical phenomena that relies on computer-generated three-dimensional models of electron density distributions. Discusses the quantum mechanical background needed and presents ways of using models of electronic ground states to teach electronic structure, bonding concepts,…

  5. SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei

    The accuracy and computational efficiency of the widely used Kohn-Sham density functional theory (DFT) are limited by the approximation to its exchange-correlation energy Exc. The earliest local density approximation (LDA) overestimates the strengths of all bonds near equilibrium (even the vdW bonds). By adding the electron density gradient to model Exc, generalized gradient approximations (GGAs) generally soften the bonds to give robust and overall more accurate descriptions, except for the vdW interaction which is largely lost. Further improvement for covalent, ionic, and hydrogen bonds can be obtained by the computationally more expensive hybrid GGAs, which mix GGAs with the nonlocal exact exchange. Meta-GGAs are still semilocal in computation and thus efficient. Compared to GGAs, they add the kinetic energy density that enables them to recognize and accordingly treat different bonds, which no LDA or GGA can. We show here that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-GGA improves significantly over LDA and the standard Perdew-Burke-Ernzerhof GGA for geometries and energies of diversely-bonded materials (including covalent, metallic, ionic, hydrogen, and vdW bonds) at comparable efficiency. Often SCAN matches or improves upon the accuracy of a hybrid functional, at almost-GGA cost. This work has been supported by NSF under DMR-1305135 and CNS-09-58854, and by DOE BES EFRC CCDM under DE-SC0012575.

  6. 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...

  7. 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.

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

    SciTech Connect

    Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.; Manby, Frederick R.

    2014-05-14

    We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We test an MP2 correction for this term and demonstrate that the corrected embedding scheme accurately reproduces wavefunction calculations for a series of chemical reactions. Our projector-based embedding method uses localized occupied orbitals to partition the system; as with other local correlation methods, abrupt changes in the character of the localized orbitals along a reaction coordinate can lead to discontinuities in the embedded energy, but we show that these discontinuities are small and can be systematically reduced by increasing the size of the active region. Convergence of reaction energies with respect to the size of the active subsystem is shown to be rapid for all cases where the density functional treatment is able to capture the polarization of the environment, even in conjugated systems, and even when the partition cuts across a double bond.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. On accurate computations of slowly convergent atomic properties in few-electron ions and electron-electron correlations

    NASA Astrophysics Data System (ADS)

    Frolov, Alexei M.; Wardlaw, David M.

    2016-09-01

    We discuss an approach to accurate numerical computations of slowly convergent properties in two-electron atoms/ions which include the negatively charged Ps- ( e - e + e -) and H- ions, He atom and positively charged, helium-like ions from Li+ to Ni26+. All these ions are considered in their ground 11S-state(s). The slowly convergent properties selected in this study include the electron-nulceus ( r 2k eN) and electron-electron ( r 2k ee) expectation values for k = 2, 3, 4 and 5.

  4. 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.

  5. Rocket-borne measurements of electron temperature and density with the Electron Retarding Potential Analyzer instrument

    NASA Astrophysics Data System (ADS)

    Cohen, I. J.; Widholm, M.; Lessard, M. R.; Riley, P.; Heavisides, J.; Moen, J. I.; Clausen, L. B. N.; Bekkeng, T. A.

    2016-07-01

    Determining electron temperature in the ionosphere is a fundamentally important measurement for space science. Obtaining measurements of electron temperatures at high altitudes (>700 km) is difficult because of limitations on ground-based radar and classic spacecraft instrumentation. In light of these limitations, the rocket-borne Electron Retarding Potential Analyzer (ERPA) was developed to allow for accurate in situ measurement of ionospheric electron temperature with a simple and low-resource instrument. The compact ERPA, a traditional retarding potential analyzer with multiple baffle collimators, allows for a straightforward calculation of electron temperature. Since its first mission in 2004, it has amassed significant flight heritage and obtained data used in multiple studies investigating a myriad of phenomena related to magnetosphere-ionosphere coupling. In addition to highlighting the scientific contributions of the ERPA instrument, this paper outlines its theory and operation, the methodology used to obtain electron temperature measurements, and a comparative study suggesting that the ERPA can also provide electron density measurements.

  6. The Uppsala Electron-Density Server.

    PubMed

    Kleywegt, Gerard J; Harris, Mark R; Zou, Jin Yu; Taylor, Thomas C; Wählby, Anders; Jones, T Alwyn

    2004-12-01

    The Uppsala Electron Density Server (EDS; http://eds.bmc.uu.se/) is a web-based facility that provides access to electron-density maps and statistics concerning the fit of crystal structures and their maps. Maps are available for approximately 87% of the crystallographic Protein Data Bank (PDB) entries for which structure factors have been deposited and for which straightforward map calculations succeed in reproducing the published R value to within five percentage points. Here, an account is provided of the methods that are used to generate the information contained in the server. Some of the problems that are encountered in the map-generation process as well as some spin-offs of the project are also discussed.

  7. 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.

  8. 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.

  9. 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.

  10. 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).

  11. Accurate characterization of Monte Carlo calculated electron beams for radiotherapy.

    PubMed

    Ma, C M; Faddegon, B A; Rogers, D W; Mackie, T R

    1997-03-01

    Monte Carlo studies of dose distributions in patients treated with radiotherapy electron beams would benefit from generalized models of clinical beams if such models introduce little error into the dose calculations. Methodology is presented for the design of beam models, including their evaluation in terms of how well they preserve the character of the clinical beam, and the effect of the beam models on the accuracy of dose distributions calculated with Monte Carlo. This methodology has been used to design beam models for electron beams from two linear accelerators, with either a scanned beam or a scattered beam. Monte Carlo simulations of the accelerator heads are done in which a record is kept of the particle phase-space, including the charge, energy, direction, and position of every particle that emerges from the treatment head, along with a tag regarding the details of the particle history. The character of the simulated beams are studied in detail and used to design various beam models from a simple point source to a sophisticated multiple-source model which treats particles from different parts of a linear accelerator as from different sub-sources. Dose distributions calculated using both the phase-space data and the multiple-source model agree within 2%, demonstrating that the model is adequate for the purpose of Monte Carlo treatment planning for the beams studied. Benefits of the beam models over phase-space data for dose calculation are shown to include shorter computation time in the treatment head simulation and a smaller disk space requirement, both of which impact on the clinical utility of Monte Carlo treatment planning.

  12. Absolute electron density measurements in the equatorial ionosphere

    NASA Technical Reports Server (NTRS)

    Baker, K. D.; Howlett, L. C.; Rao, N. B.; Ulwick, J. C.; Labelle, J.

    1985-01-01

    Accurate measurement of the electron density profile and its variations is crucial to further progress in understanding the physics of the disturbed equatorial ionosphere. To accomplish this, a plasma frequency probe was included in the payload complement of two rockets flown during the Condor rocket campaign conducted from Peru in March 1983. This paper presents density profiles of the disturbed equatorial ionosphere from a night-time flight in which spread-F conditions were present and from a day-time flight during strong electrojet conditions. Results from both flights are in excellent agreement with simultaneous radar data in that the regions of highly disturbed plasma coincide with the radar signatures. The spread-F rocket penetrated a topside depletion during both the upleg and downleg. The electrojet measurements showed a profile peaking at 1.3 x 10 to the 5th per cu cm at 106 km, with large scale fluctuations having amplitudes of roughly 10 percent seen only in the upward gradient in electron density. This is in agreement with plasma instability theory. It is further shown that simultaneous measurements by fixed-bias Langmuir probes, when normalized at a single point to the altitude profile of electron density, are inadequate to correctly parameterize the observed enhancements and depletions.

  13. Estimation of topside electron density profile using on-orbit measured GPS and electron density data.

    NASA Astrophysics Data System (ADS)

    Lee, J.

    2015-12-01

    The topside ionophere have lacks of information about plasma, but it is important for human beings and scientific applicaiton. We establish an estimation method for electron density profile using Langmuir Probe and GPS data of CHAMP satellite and have comparision the method results with other satellites measurements. In order to develop the model, hydrostatic mapping function, vertical scale height, and vertical TEC(Total Electron Contents) are used for calculations. The electron density and GPS data with hydrostatic mapping function give the vertical TEC and after some algebra using exponential model of density profile give the vertical scale height of ionosphere. The scale height have about 10^2~10^3 km order of magnitude so it can be used exponential model again since the altitude of CHAMP. Therefore, apply the scale height to exponoential model we can get the topside electron density profile. The result of the density profile model can be compared with other satellite data as STSAT-1, ROCSAT, DMSP which is measured the electron density in similar Local Time, Latitude, Longitude but above the CHAMP. This comparison shows the method is accecptable and it can be applied to other reseach for topside ionosphere.

  14. Accurate electronic-structure description of Mn complexes: a GGA+U approach

    NASA Astrophysics Data System (ADS)

    Li, Elise Y.; Kulik, Heather; Marzari, Nicola

    2008-03-01

    Conventional density-functional approach often fail in offering an accurate description of the spin-resolved energetics in transition metals complexes. We will focus here on Mn complexes, where many aspects of the molecular structure and the reaction mechanisms are still unresolved - most notably in the oxygen-evolving complex (OEC) of photosystem II and the manganese catalase (MC). We apply a self-consistent GGA + U approach [1], originally designed within the DFT framework for the treatment of strongly correlated materials, to describe the geometry, the electronic and the magnetic properties of various manganese oxide complexes, finding very good agreement with higher-order ab-initio calculations. In particular, the different oxidation states of dinuclear systems containing the [Mn2O2]^n+ (n= 2, 3, 4) core are investigated, in order to mimic the basic face unit of the OEC complex. [1]. H. J. Kulik, M. Cococcioni, D. A. Scherlis, N. Marzari, Phys. Rev. Lett., 2006, 97, 103001

  15. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-10-01

    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 × 107 cm/s at a low sheet charge density of 7.8 × 1011 cm-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. 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.

  18. 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.

  19. Electron density in the equatorial topside

    NASA Technical Reports Server (NTRS)

    Bilitza, D.

    1985-01-01

    Ionospheric electron content studies have revealed severe discrepancies between Faraday measurements and model predictions at low latitudes. In this investigation, satellite data of AE-C and Aeros and incoherent scatter data from Jicamarca, Peru and Arecibo, Puerto Rico are used to examine the latitudinal and diurnal extent of this disagreement. It is found that in the modified dip range -30 deg to +30 deg the present IRI relative layer shape underestimates the thickness of the topside electron density during both, day and night. The Bent model which was used as a source for the IRI description performs somewhat better in this critical dip range, though it does not reach the observed values. Also it does not show the observed diurnal variation. A correction to the IRI formula is proposed that guarantees better agreement with the satellite and incoherent scatter data.

  20. A real-space stochastic density matrix approach for density functional electronic structure.

    PubMed

    Beck, Thomas L

    2015-12-21

    The recent development of real-space grid methods has led to more efficient, accurate, and adaptable approaches for large-scale electrostatics and density functional electronic structure modeling. With the incorporation of multiscale techniques, linear-scaling real-space solvers are possible for density functional problems if localized orbitals are used to represent the Kohn-Sham energy functional. These methods still suffer from high computational and storage overheads, however, due to extensive matrix operations related to the underlying wave function grid representation. In this paper, an alternative stochastic method is outlined that aims to solve directly for the one-electron density matrix in real space. In order to illustrate aspects of the method, model calculations are performed for simple one-dimensional problems that display some features of the more general problem, such as spatial nodes in the density matrix. This orbital-free approach may prove helpful considering a future involving increasingly parallel computing architectures. Its primary advantage is the near-locality of the random walks, allowing for simultaneous updates of the density matrix in different regions of space partitioned across the processors. In addition, it allows for testing and enforcement of the particle number and idempotency constraints through stabilization of a Feynman-Kac functional integral as opposed to the extensive matrix operations in traditional approaches. PMID:25969148

  1. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

    PubMed Central

    Zhang, Ying; Xu, Xin; Goddard, William A.

    2009-01-01

    We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn–Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size. PMID:19276116

  2. 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.

  3. 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.

  4. Apparatus for accurate density measurements of fluids based on a magnetic suspension balance

    NASA Astrophysics Data System (ADS)

    Gong, Maoqiong; Li, Huiya; Guo, Hao; Dong, Xueqiang; Wu, J. F.

    2012-06-01

    A new apparatus for accurate pressure, density and temperature (p, ρ, T) measurements over wide ranges of (p, ρ, T) (90 K to 290 K; 0 MPa to 3 MPa; 0 kg/m3 to 2000 kg/m3) is described. This apparatus is based on a magnetic suspension balance which applies the Archimedes' buoyancy principle. In order to verify the new apparatus, comprehensive (p, ρ, T) measurements on pure nitrogen were carried out. The maximum relative standard uncertainty is 0.09% in density. The maximum standard uncertainty in temperature is 5 mK, and that in pressure is 250 Pa for 1.5 MPa and 390 Pa for 3MPa full scale range respectively. The experimental data were compared with selected literature data and good agreements were found.

  5. 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.

  6. 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.

  7. 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…

  8. 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.

  9. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L.; Perdew, John P.

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  10. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

    PubMed

    Sun, Jianwei; Remsing, Richard C; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L; Perdew, John P

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science. PMID:27554409

  11. Electrons trapped in single crystals of sucrose: Induced spin densities

    SciTech Connect

    Box, H.C.; Budzinski, E.E.; Freund, H.G. )

    1990-07-01

    Electrons are trapped at intermolecular sites in single crystals of sucrose {ital X} irradiated at 4.2 K. The coupling tensors for the hyperfine couplings between the electron and surrounding protons have been deduced from electron-nuclear double resonance (ENDOR) data. Electron spin densities at nearby hydroxy protons are positive, whereas spin densities at the more remote protons of carbon-bound hydrogen atoms are negative. The origin of these negative spin densities is discussed.

  12. Electrons trapped in single crystals of sucrose: Induced spin densities

    NASA Astrophysics Data System (ADS)

    Box, Harold C.; Budzinski, Edwin E.; Freund, Harold G.

    1990-07-01

    Electrons are trapped at intermolecular sites in single crystals of sucrose X irradiated at 4.2 K. The coupling tensors for the hyperfine couplings between the electron and surrounding protons have been deduced from electron-nuclear double resonance (ENDOR) data. Electron spin densities at nearby hydroxy protons are positive, whereas spin densities at the more remote protons of carbon-bound hydrogen atoms are negative. The origin of these negative spin densities is discussed.

  13. Reduced density matrix hybrid approach: application to electronic energy transfer.

    PubMed

    Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R

    2012-02-28

    Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Advanced applications of reduced density matrices in electronic structure theory

    NASA Astrophysics Data System (ADS)

    Rothman, Adam Eric

    This dissertation describes several applications of reduced density matrices (RDMs) in electronic structure theory. RDM methods are a valuable addition to the library of electronic structure theories because they reduce a many-electron problem to the space of just two electrons without approximation. New theoretical and computational avenues enabled by the two-electron RDM (2-RDM) have already shown substantial progress in calculating atomic and molecular energies and properties with an eye toward predictive chemistry. More than simply accurate calculations, RDM methods entail a paradigm shift in quantum chemistry. While one-electron approaches are conceptually easy to understand, the importance of the 2-RDM quantifies the centrality of a two-body framework. The 2-RDM facilitates a two-electron interpretation of quantum mechanics that will undoubtedly lead to a greater understanding of electron correlation. Two applications presented in the dissertation center around near-exact evaluation of the 2-RDM in chemical systems without the many-electron wave function, but approach the problem from different angles. The first applies variational 2-RDM theory to a model quantum dot; the second attempts non-variational determination of the 2-RDM in open-shell atomic and molecular systems using an extension of the anti-Hermitian contracted Schrodinger equation (ACSE). An example reaction is presented to demonstrate how energies computed with the 2-RDM can facilitate an understanding of chemical reactivity. A third application uses the one-electron RDM (1-RDM) as a tool for understanding molecular conductivity. In this case, the 1-RDM is valuable because it integrates out many extraneous degrees of freedom from metal baths, simplifying the electron transport problem but retaining enough information to predict the dependence of current on applied voltage. The results are competitive with other conductivity theories, including a dominant scattering-based understanding, but

  20. 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.

  1. mBEEF: An accurate semi-local Bayesian error estimation density functional

    NASA Astrophysics Data System (ADS)

    Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W.; Bligaard, Thomas

    2014-04-01

    We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012)]. The functional is designed to give reasonably accurate density functional theory (DFT) predictions of a broad range of properties in materials physics and chemistry, while exhibiting a high degree of transferability. Particularly, it improves upon solid cohesive energies and lattice constants over the BEEF-vdW functional without compromising high performance on adsorption and reaction energies. We thus expect it to be particularly well-suited for studies in surface science and catalysis. An ensemble of functionals for error estimation in DFT is an intrinsic feature of exchange-correlation models designed this way, and we show how the Bayesian ensemble may provide a systematic analysis of the reliability of DFT based simulations.

  2. 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.

  3. 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.

  4. 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.

  5. Electronic and nuclear flux densities in the H2 molecule

    NASA Astrophysics Data System (ADS)

    Hermann, G.; Paulus, B.; Pérez-Torres, J. F.; Pohl, V.

    2014-05-01

    We present a theoretical study of the electronic and nuclear flux densities of a vibrating H2 molecule after an electronic excitation by a short femtosecond laser pulse. The final state, a coherent superposition of the electronic ground state X1Σg+ and the electronic excited state B1Σu+, evolves freely and permits the partition of the electronic flux density into two competing fluxes: the adiabatic and the transition flux density. The nature of the two fluxes allows us to identify two alternating dynamics of the electronic motion, occurring on the attosecond and the femtosecond time scales. In contradistinction to the adiabatic electronic flux density, the transition electronic flux density shows a dependence on the carrier-envelope phase of the laser field, encoding information of the interaction of the electrons with the electric field. Furthermore, the nuclear flux density displays multiple reversals, a quantum effect recently discovered by Manz et al. [J. Manz, J. F. Pérez-Torres, and Y. Yang, Phys. Rev. Lett. 111, 153004 (2013), 10.1103/PhysRevLett.111.153004], calling for investigation of the electronic flux density.

  6. Accurate description of van der Waals complexes by density functional theory including empirical corrections.

    PubMed

    Grimme, Stefan

    2004-09-01

    An empirical method to account for van der Waals interactions in practical calculations with the density functional theory (termed DFT-D) is tested for a wide variety of molecular complexes. As in previous schemes, the dispersive energy is described by damped interatomic potentials of the form C6R(-6). The use of pure, gradient-corrected density functionals (BLYP and PBE), together with the resolution-of-the-identity (RI) approximation for the Coulomb operator, allows very efficient computations for large systems. Opposed to previous work, extended AO basis sets of polarized TZV or QZV quality are employed, which reduces the basis set superposition error to a negligible extend. By using a global scaling factor for the atomic C6 coefficients, the functional dependence of the results could be strongly reduced. The "double counting" of correlation effects for strongly bound complexes is found to be insignificant if steep damping functions are employed. The method is applied to a total of 29 complexes of atoms and small molecules (Ne, CH4, NH3, H2O, CH3F, N2, F2, formic acid, ethene, and ethine) with each other and with benzene, to benzene, naphthalene, pyrene, and coronene dimers, the naphthalene trimer, coronene. H2O and four H-bonded and stacked DNA base pairs (AT and GC). In almost all cases, very good agreement with reliable theoretical or experimental results for binding energies and intermolecular distances is obtained. For stacked aromatic systems and the important base pairs, the DFT-D-BLYP model seems to be even superior to standard MP2 treatments that systematically overbind. The good results obtained suggest the approach as a practical tool to describe the properties of many important van der Waals systems in chemistry. Furthermore, the DFT-D data may either be used to calibrate much simpler (e.g., force-field) potentials or the optimized structures can be used as input for more accurate ab initio calculations of the interaction energies.

  7. Predicting accurate fluorescent spectra for high molecular weight polycyclic aromatic hydrocarbons using density functional theory

    NASA Astrophysics Data System (ADS)

    Powell, Jacob; Heider, Emily C.; Campiglia, Andres; Harper, James K.

    2016-10-01

    The ability of density functional theory (DFT) methods to predict accurate fluorescence spectra for polycyclic aromatic hydrocarbons (PAHs) is explored. Two methods, PBE0 and CAM-B3LYP, are evaluated both in the gas phase and in solution. Spectra for several of the most toxic PAHs are predicted and compared to experiment, including three isomers of C24H14 and a PAH containing heteroatoms. Unusually high-resolution experimental spectra are obtained for comparison by analyzing each PAH at 4.2 K in an n-alkane matrix. All theoretical spectra visually conform to the profiles of the experimental data but are systematically offset by a small amount. Specifically, when solvent is included the PBE0 functional overestimates peaks by 16.1 ± 6.6 nm while CAM-B3LYP underestimates the same transitions by 14.5 ± 7.6 nm. These calculated spectra can be empirically corrected to decrease the uncertainties to 6.5 ± 5.1 and 5.7 ± 5.1 nm for the PBE0 and CAM-B3LYP methods, respectively. A comparison of computed spectra in the gas phase indicates that the inclusion of n-octane shifts peaks by +11 nm on average and this change is roughly equivalent for PBE0 and CAM-B3LYP. An automated approach for comparing spectra is also described that minimizes residuals between a given theoretical spectrum and all available experimental spectra. This approach identifies the correct spectrum in all cases and excludes approximately 80% of the incorrect spectra, demonstrating that an automated search of theoretical libraries of spectra may eventually become feasible.

  8. 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.

  9. 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.

  10. A Modeling Study of the Ionospheric F Region Electron Densities

    NASA Astrophysics Data System (ADS)

    Wang, W.; Burns, A. G.; Killeen, T. L.

    2002-12-01

    The high-resolution Thermosphere/Ionosphere Nested Grid (TING) model has been used to study the variability of ionospheric F region electron densities under various geophysical conditions. Important space weather phenomena such as the tongue of ionization and mid-latitude electron density trough, which are not well simulated in global models, can be readily studied using high spatial resolution nested grids. In this presentation we will discuss the effects of geomagnetic activity, solar cycle, seasonal and UT variations on the ionospheric F-region electron densities. It is found that geomagnetic activity can greatly enhance the polar cap tongue of ionization and nighttime auroral F region electron densities (blobs). Such enhancements in auroral electron densities have a strong effect not only locally, but also in the mid latitudes as a result of changes in the neutral circulation.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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

  16. 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.

  17. 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…

  18. 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.

  19. 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.

  20. Accurate determination of atomic structure of multiwalled carbon nanotubes by nondestructive nanobeam electron diffraction

    SciTech Connect

    Liu Zejian; Zhang Qi; Qin Luchang

    2005-05-09

    We report a method that allows direct, systematic, and accurate determination of the atomic structure of multiwalled carbon nanotubes by analyzing the scattering intensities on the nonequatorial layer lines in the electron diffraction pattern. Complete structure determination of a quadruple-walled carbon nanotube is described as an example, and it was found that the intertubular distance varied from 0.36 nm to 0.5 nm with a mean value of 0.42 nm.

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

    PubMed

    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

    2014-05-01

    X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and without 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 meaningful high-resolution signals from fewer diffraction measurements.

  2. Solar wind electron temperature and density measurements on the Solar Orbiter with thermal noise spectroscopy

    NASA Astrophysics Data System (ADS)

    Maksimovic, M.; Issautier, K.; Meyer-Vernet, N.; Perche, C.; Moncuquet, M.; Zouganelis, I.; Bale, S. D.; Vilmer, N.; Bougeret, J.-L.

    The measurement of the solar wind electron temperature in the unexplored region between 1 and 45 Rs is of prime importance for understanding the solar wind acceleration. Solar Orbiter's location, combined with the fact that the spacecraft will nearly co-rotate with the sun on some portions of its orbit, will furnish observations placing constraints on solar wind models. We discuss the implementation of the plasma thermal noise analysis for the Solar Orbiter, in order to get accurate measurements of the total electron density and electron temperature and to correct the spacecraft charging effects which affect the electron analyzers.

  3. Solar wind electron temperature and density measurements for the Solar Orbiter using the thermal noise spectroscopy

    NASA Astrophysics Data System (ADS)

    Maksimovic, M.; Issautier, K.; Moncuquet, M.; Meyer-Vernet, N.; Zouganelis, I.; Bale, S. D.; Vilmer, N.; Bougeret, J.-L.

    The measurement of the solar wind electron temperature radial profile in the unexplored region between 1 and 45 R_s is of prime importance for understanding the solar wind acceleration. Solar Orbiter's location, combined with its ability to observe the corona in co-rotation, will furnish strong observational constraints on solar wind models. We discuss the implementation of the plasma thermal noise analysis for the Solar Orbiter, in order (i) to get accurate measurements of the total electron density and core electron temperature and (ii) to allow direct determination of the spacecraft charging effects which affect the electron analyzers.

  4. The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations.

    PubMed

    Fang, Changming; Li, Wun-Fan; Koster, Rik S; Klimeš, Jiří; van Blaaderen, Alfons; van Huis, Marijn A

    2015-01-01

    Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initio approaches can be applied only to small numbers of atoms, while large numbers of atoms are required for having configurations that are representative of a liquid. Here we show that a high-accuracy value for the electronic band gap of water can be obtained by combining beyond-DFT methods and statistical time-averaging. Liquid water is simulated at 300 K using a plane-wave density functional theory molecular dynamics (PW-DFT-MD) simulation and a van der Waals density functional (optB88-vdW). After applying a self-consistent GW correction the band gap of liquid water at 300 K is calculated as 7.3 eV, in good agreement with recent experimental observations in the literature (6.9 eV). For simulations of phase transformations and chemical reactions in water or aqueous solutions whereby an accurate description of the electronic structure is required, we suggest to use these advanced GW corrections in combination with the statistical analysis of quantum mechanical MD simulations.

  5. 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.

  6. An universal and accurate replica technique for scanning electron microscope study in clinical dentistry.

    PubMed

    Lambrechts, P; Vanherle, G; Davidson, C

    1981-09-01

    One of the main concerns of dental research is the observation of the oral tissues and the materials applied to the dentition. The changes in composition and structure of the outer surfaces and the materials deposited on these surfaces are of special interest. In the literature, a variety of replica techniques for these purposes is described (Grundy in 1971 [12]; Saxton in 1973 [25]). The use of these techniques is limited because of artifacts in the samples, and a restricted resolution power resulting from useful magnifications in the order of 800x. An accurate and universal replica technique for the examination of specimens to be viewed under the SEM has been developed. The first impression is made by a light body silicone elastomer (President Coltene). The positive replica is made by electrodeposition of copper in an electro plating bath (Acru plat 5 electronic, Dr. Th. Wieland, D-7530 Pforzheim). The reliability and accuracy of this replica technique was verified by a scanning electron microscopic comparison of the replicas and the actual structures of etched enamel. To illustrate the applicability of the replica technique to structures with much lower hardness, also high resolution images of dental plaque were produced. The copper surface offers a perfect, original and proper electroconductive medium that withstands the bombardment of electrons and the relatively severe conditions in the scanning electron microscope. Reproducibility was accurate as judged by the duplication in position, size, and shape of the fine detail at magnifications of 7500x offering a resolution of 25 nm.

  7. [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

  8. 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.

  9. Determination of Jupiter's electron density profile from plasma wave observations

    NASA Astrophysics Data System (ADS)

    Gurnett, D. A.; Scarf, F. L.; Kurth, W. S.; Shaw, R. R.; Poynter, R. L.

    1981-09-01

    The electron density measurements obtained in the Jovian magnetosphere from the plasma wave instruments on the Voyager 1 and 2 spacecraft are summarized. Three basic techniques for determining the electron density are discussed. They are (1) local measurements from the low-frequency cutoff of continuum radiation, (2) local measurements from the frequency of upper hybrid resonance emissions, and (3) integral measurements from the dispersion of whistlers. The limitations and advantages of each technique are reviewed.

  10. 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.

  11. 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

  12. 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

  13. An accurate single-electron pump based on a highly tunable silicon quantum dot.

    PubMed

    Rossi, Alessandro; Tanttu, Tuomo; Tan, Kuan Yen; Iisakka, Ilkka; Zhao, Ruichen; Chan, Kok Wai; Tettamanzi, Giuseppe C; Rogge, Sven; Dzurak, Andrew S; Möttönen, Mikko

    2014-06-11

    Nanoscale single-electron pumps can be used to generate accurate currents, and can potentially serve to realize a new standard of electrical current based on elementary charge. Here, we use a silicon-based quantum dot with tunable tunnel barriers as an accurate source of quantized current. The charge transfer accuracy of our pump can be dramatically enhanced by controlling the electrostatic confinement of the dot using purposely engineered gate electrodes. Improvements in the operational robustness, as well as suppression of nonadiabatic transitions that reduce pumping accuracy, are achieved via small adjustments of the gate voltages. We can produce an output current in excess of 80 pA with experimentally determined relative uncertainty below 50 parts per million.

  14. Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

    PubMed

    Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

    2016-09-01

    The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

  15. Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas

    NASA Astrophysics Data System (ADS)

    Malone, Fionn D.; Blunt, N. S.; Brown, Ethan W.; Lee, D. K. K.; Spencer, J. S.; Foulkes, W. M. C.; Shepherd, James J.

    2016-09-01

    The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N -body density matrices for uniform electron gas systems of up to 10124 matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k -space configuration path-integral formalism disagree by up to ˜10 % at certain reduced temperatures T /TF≤0.5 and densities rs≤1 . Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T /TF≥1 and rs≤2 .

  16. Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

    PubMed

    Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

    2016-09-01

    The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2. PMID:27661699

  17. Some recommendations for an accurate estimation of Lanice conchilega density based on tube counts

    NASA Astrophysics Data System (ADS)

    van Hoey, Gert; Vincx, Magda; Degraer, Steven

    2006-12-01

    The tube building polychaete Lanice conchilega is a common and ecologically important species in intertidal and shallow subtidal sands. It builds a characteristic tube with ragged fringes and can retract rapidly into its tube to depths of more than 20 cm. Therefore, it is very difficult to sample L. conchilega individuals, especially with a Van Veen grab. Consequently, many studies have used tube counts as estimates of real densities. This study reports on some aspects to be considered when using tube counts as a density estimate of L. conchilega, based on intertidal and subtidal samples. Due to its accuracy and independence of sampling depth, the tube method is considered the prime method to estimate the density of L. conchilega. However, caution is needed when analyzing samples with fragile young individuals and samples from areas where temporary physical disturbance is likely to occur.

  18. 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.

  19. Laser Induced Tunnel Ionization and Electron Density Evolution in Air

    NASA Astrophysics Data System (ADS)

    Tiwari, Pawan K.; Brussaard, G. J. H.; Wiel, M. J. v. d.; Tripathi, V. K.

    2005-08-01

    An indigenously built Ti:sapphire laser system delivering 50 mJ, 100 fs pulses at a repetition rate of 10 Hz, is employed to tunnel ionize air at 1 atm pressure and form a plasma channel. The laser is line focused using a cylindrical lens to a spot size of 20 μm× 1 mm. A folded wave interferometry is used to deduce the radial electron density profile by measuring the phase shift and employing Abel inversion. The maximum value of chord-integrated electron density and radial electron density are estimated to be approximately equal to 3.0× 1016 cm-2 and 4.0× 1018 cm-3 respectively with density scale length of 20 μm. These results have been theoretically interpreted by developing a unified formalism of tunnel ionization. The experimental results are in reasonable agreement with the theory.

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

    DOE PAGES

    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

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. Coupled-channels quantum theory of electronic flux density in electronically adiabatic processes: application to the hydrogen molecule ion.

    PubMed

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B

    2012-03-22

    This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Study of time-accurate integration of the variable-density Navier-Stokes equations

    NASA Astrophysics Data System (ADS)

    Lu, Xiaoyi; Pantano, Carlos

    2015-11-01

    We present several theoretical elements that affect time-consistent integration of the low-Mach number approximation of variable-density Navier-Stokes equations. The goal is for velocity, pressure, density, and scalars to achieve uniform order of accuracy, consistent with the time integrator being used. We show examples of second-order (using Crank-Nicolson and Adams-Bashforth) and third-order (using additive semi-implicit Runge-Kutta) uniform convergence with the proposed conceptual framework. Furthermore, the consistent approach can be extended to other time integrators. In addition, the method is formulated using approximate/incomplete factorization methods for easy incorporation in existing solvers. One of the observed benefits of the proposed approach is improved stability, even for large density difference, in comparison with other existing formulations. A linearized stability analysis is also carried out for some test problems to better understand the behavior of the approach. This work was supported in part by the Department of Energy, National Nuclear Security Administration, under award no. DE-NA0002382 and the California Institute of Technology.

  15. 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.

  16. 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.

  17. Localized electron heating and density peaking in downstream helicon plasma

    NASA Astrophysics Data System (ADS)

    Ghosh, Soumen; Barada, K. K.; Chattopadhyay, P. K.; Ghosh, J.; Bora, D.

    2015-06-01

    Localized electron temperature and density peaking at different axial locations in the downstream helicon plasma have been observed in a linear helicon device with both geometrical and magnetic expansion. The discharge is produced with an m=+1 right helical antenna powered by a RF source operating at 13.56 MHz. Axial wave field measurement shows the presence of damped helicon waves with standing wave character folded into it even at low densities (˜ {{10}16} m-3 ). The measured helicon wavelength is just about twice the antenna length and the phase velocity ≤ft({{v}p}\\right) is almost the speed required for electron impact ionization. These experimental observations strongly advocate the Landau damping heating and density production by the helicon waves, particularly in low density plasma such as ours. The electron temperature maximizes at 35-45 cm away from the antenna center in our experiments indicating a local source of heating at those locations. Different mechanisms responsible for this additional heating at a particular spatial location have been discussed for their possible roles. Further downstream from the location of the maximum electron temperature, a density peak located 55-65 cm away from the antenna is observed. This downstream density peaking can be explained through pressure balance in the system.

  18. Density-shear instability in electron magneto-hydrodynamics

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

    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.

  19. Orbital disproportionation of electronic density is a universal feature of alkali-doped fullerides

    PubMed Central

    Iwahara, Naoya; Chibotaru, Liviu F.

    2016-01-01

    Alkali-doped fullerides show a wide range of electronic phases in function of alkali atoms and the degree of doping. Although the presence of strong electron correlations is well established, recent investigations also give evidence for dynamical Jahn–Teller instability in the insulating and the metallic trivalent fullerides. In this work, to reveal the interplay of these interactions in fullerides with even electrons, we address the electronic phase of tetravalent fulleride with accurate many-body calculations within a realistic electronic model including all basic interactions extracted from first principles. We find that the Jahn–Teller instability is always realized in these materials too. In sharp contrast to the correlated metals, tetravalent system displays uncorrelated band-insulating state despite similar interactions present in both fullerides. Our results show that the Jahn–Teller instability and the accompanying orbital disproportionation of electronic density in the degenerate lowest unoccupied molecular orbital band is a universal feature of fullerides. PMID:27713426

  20. 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.

  1. 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.

  2. 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

  3. A Two-Sinker Densimeter for Accurate Measurements of the Density of Natural Gases at Standard Conditions

    NASA Astrophysics Data System (ADS)

    Richter, Markus; Kleinrahm, Reiner; Glos, Stefan; Wagner, Wolfgang; Span, Roland; Schley, Peter; Uhrig, Martin

    2010-05-01

    A special reference densimeter has been developed for accurate measurements of densities of natural gases and multicomponent gas mixtures at standard conditions of temperature and pressure ( T s = 273.15 K and p s = 0.101325 MPa). The densimeter covers the range from 0.7 kg · m-3 to 1.3 kg · m-3; the total measurement uncertainty in density is 0.020 % (95 % level of confidence). The measurement principle used is the two-sinker method, which is based on the Archimedes buoyancy principle. The certified calibration laboratory of E.ON Ruhrgas AG, Germany, uses this densimeter to verify the standard densities of certified calibration gases (binary and multicomponent gas mixtures). Moreover, the densimeter is used to determine the compositions of commercially available binary gas mixtures with a small uncertainty of (0.01-0.03) mol%.

  4. Characterization of Thin Film Materials using SCAN MetaGGA, an Accurate Nonempirical Density Functional

    NASA Astrophysics Data System (ADS)

    Buda, Ioana-Gianina; Lane, Christopher; Barbiellini, Bernardo; Ruzsinszky, Adrienn; Sun, Jianwei; Perdew, John P.; Bansil, Arun

    The exact ground-state properties of a material can be derived from the single-particle Kohn-Sham equations within the framework of the Density Functional Theory (DFT), provided the exact exchange-correlation potential is known. The simplest approximation is the local density approximation (LDA), but it usually leads to overbinding in molecules and solids. On the other hand, the generalized gradient approximation (GGA) introduces corrections that expand and soften bonds. The newly developed nonempirical SCAN (strongly-constrained and appropriately-normed) MetaGGA [Phys. Rev. Lett. 115, 036402] has been shown to be comparable in efficiency to LDA and GGA, and to significantly improve LDA and the Perdew-Burke-Ernzerhof version of the GGA for ground-state properties such as equilibrium geometry and lattice constants for a number of standard datasets for molecules and solids. Here we discuss the performance of SCAN MetaGGA for thin films and monolayers and demonstrate improvements of predicted ground-state properties. Examples include graphene, phosphorene and MoS2.

  5. 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.

  6. 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.

  7. 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.

  8. Rocket measurements of electron density irregularities during MAC/SINE

    NASA Technical Reports Server (NTRS)

    Ulwick, J. C.

    1989-01-01

    Four Super Arcas rockets were launched at the Andoya Rocket Range, Norway, as part of the MAC/SINE campaign to measure electron density irregularities with high spatial resolution in the cold summer polar mesosphere. They were launched as part of two salvos: the turbulent/gravity wave salvo (3 rockets) and the EISCAT/SOUSY radar salvo (one rocket). In both salvos meteorological rockets, measuring temperature and winds, were also launched and the SOUSY radar, located near the launch site, measured mesospheric turbulence. Electron density irregularities and strong gradients were measured by the rocket probes in the region of most intense backscatter observed by the radar. The electron density profiles (8 to 4 on ascent and 4 on descent) show very different characteristics in the peak scattering region and show marked spatial and temporal variability. These data are intercompared and discussed.

  9. 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

  10. Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

    PubMed

    Moreira, Ney H; Dolgonos, Grygoriy; Aradi, Bálint; da Rosa, Andreia L; Frauenheim, Thomas

    2009-03-10

    An extended self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for Zn-X (X = H, C, N, O, S, and Zn) interactions has been derived. The performance of this new parametrization has been validated by calculating the structural and energetic properties of zinc solid phases such as bulk Zn, ZnO, and ZnS; ZnO surfaces and nanostructures; adsorption of small species (H, CO2, and NH3) on ZnO surfaces; and zinc-containing complexes mimicking the biological environment. Our results show that the derived parameters are universal and fully transferable, describing all the above-mentioned systems with accuracies comparable to those of first-principles DFT results. PMID:26610226

  11. 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.

  12. 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.

  13. Features of Electron Density Distribution in Delafossite Cualo2

    NASA Astrophysics Data System (ADS)

    Pogoreltsev, A. I.; Schmidt, S. V.; Gavrilenko, A. N.; Shulgin, D. A.; Korzun, B. V.; Matukhin, V. L.

    2015-07-01

    We have used pulsed 63,65Cu nuclear quadrupole resonance at room temperature to study the semiconductor compound CuAlO2 with a delafossite crystal structure, and we have determined the quadrupole frequency νQ = 28.12 MHz and the asymmetry parameter η ~ 0, which we used to study the features of the electron density distribution in the vicinity of the quadrupolar nucleus. In order to take into account the influence of correlation effects on the electric field gradient, we carried out ab initio calculations within the density functional theory (DFT) approximation using a set of correlation functionals VWN1RPA, VWN5, PW91LDA, CPW91, and B3LYP1. We mapped the electron density distribution in the vicinity of the quadrupolar copper nucleus for the Cu7Al6o{14/- 1} cluster and we calculated the size of the LUMO-HOMO gap, Δ ~ 3.33 eV. We established the anisotropy of the spatial electron density distribution. Based on analysis of the electron density distribution obtained, we suggest that the bond in CuAlO2 is not purely covalent.

  14. 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.

  15. Mobility of electrons in supercritical krypton: Role of density fluctuations

    NASA Astrophysics Data System (ADS)

    Nishikawa, Masaru; Holroyd, Richard A.; Preses, Jack M.

    2007-07-01

    Excess electrons were generated in supercritical krypton by means of pulsed x-ray irradiation, and the electron transport phenomena were studied. Electron signals immediately after a 30ps pulse showed a distinctive feature characteristic of the presence of the Ramsauer-Townsend minimum in the momentum transfer cross section. The dependence of the drift velocity vD on field strength was found to be concave upward in the low field region and then to go through a maximum with increasing field strength, which is also typical of the presence of a minimum in the scattering cross section at an intermediate field strength. A minimum in the electron mobility was observed at about one-half the critical density. The acoustical phonon scattering model, which successfully explained the mobility change in this density region in supercritical xenon, was again found to account for the mobility in supercritical krypton.

  16. Neutral wind estimation from 4-D ionospheric electron density images

    NASA Astrophysics Data System (ADS)

    Datta-Barua, S.; Bust, G. S.; Crowley, G.; Curtis, N.

    2009-06-01

    We develop a new inversion algorithm for Estimating Model Parameters from Ionospheric Reverse Engineering (EMPIRE). The EMPIRE method uses four-dimensional images of global electron density to estimate the field-aligned neutral wind ionospheric driver when direct measurement is not available. We begin with a model of the electron continuity equation that includes production and loss rate estimates, as well as E × B drift, gravity, and diffusion effects. We use ion, electron, and neutral species temperatures and neutral densities from the Thermosphere Ionosphere Mesosphere Electrodynamics General Circulation Model (TIMEGCM-ASPEN) for estimating the magnitude of these effects. We then model the neutral wind as a power series at a given longitude for a range of latitudes and altitudes. As a test of our algorithm, we have input TIMEGCM electron densities to our algorithm. The model of the neutral wind is computed at hourly intervals and validated by comparing to the “true” TIMEGCM neutral wind fields. We show results for a storm day: 10 November 2004. The agreement between the winds derived from EMPIRE versus the TIMEGCM “true” winds appears to be time-dependent for the day under consideration. This may indicate that the diurnal variation in certain driving processes impacts the accuracy of our neutral wind model. Despite the potential temporal and spatial limits on accuracy, estimating neutral wind speed from measured electron density fields via our algorithm shows great promise as a complement to the more sparse radar and satellite measurements.

  17. Electron Density Measurement of Argon Containing Plasmas by Saturation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Nishiyama, S.; Wang, H.; Tomioka, S.; Sasaki, K.

    2014-10-01

    Langmuir probes are widely used for electron density measurements in plasmas. However, the use of a conventional probe should be avoided in a plasma which needs high purity because of the possibility of contamination. Optical measurements are suitable for these plasmas. In this work, we applied saturation spectroscopy to the electron density measurement. The peak height of the saturation spectrum is affected by the relaxation frequency of the related energy levels. In the case of the metastable levels of argon, the electron impact quenching rate, which is proportional to the electron density, is the dominant factor. In our experiments, an inductively coupled plasma source and a tunable cw diode laser were used. The frequency of the laser was scanned over the Doppler width of the 4 s[3/ 2 ] 2 o - 4 p[ 3 / 2 ] 2 (763.51 nm) transition. The experimental saturation spectrum was composed of a sharp Lorentzian peak and a broad base component, which was caused by velocity changing collisions. We deduced a new relationship between the saturation parameter and the measured saturated absorption spectrum with considering velocity changing collisions. We confirmed a linear relationship, which was expected theoretically, between the inverse of the saturation parameter and the electron density. Part of this work is supported by JSPS KAKENHI Grant Number 24540529.

  18. 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

  19. 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.

  20. Accurate predictions of C-SO2R bond dissociation enthalpies using density functional theory methods.

    PubMed

    Yu, Hai-Zhu; Fu, Fang; Zhang, Liang; Fu, Yao; Dang, Zhi-Min; Shi, Jing

    2014-10-14

    The dissociation of the C-SO2R bond is frequently involved in organic and bio-organic reactions, and the C-SO2R bond dissociation enthalpies (BDEs) are potentially important for understanding the related mechanisms. The primary goal of the present study is to provide a reliable calculation method to predict the different C-SO2R bond dissociation enthalpies (BDEs). Comparing the accuracies of 13 different density functional theory (DFT) methods (such as B3LYP, TPSS, and M05 etc.), and different basis sets (such as 6-31G(d) and 6-311++G(2df,2p)), we found that M06-2X/6-31G(d) gives the best performance in reproducing the various C-S BDEs (and especially the C-SO2R BDEs). As an example for understanding the mechanisms with the aid of C-SO2R BDEs, some primary mechanistic studies were carried out on the chemoselective coupling (in the presence of a Cu-catalyst) or desulfinative coupling reactions (in the presence of a Pd-catalyst) between sulfinic acid salts and boryl/sulfinic acid salts.

  1. 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.

  2. 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

  3. 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

  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. Interferometric measurement of the electron density in a pseudospark switch

    SciTech Connect

    Goertler, A.; Schwandner, A.; Frank, K.; Christiansen, J.; Hoffmann, D.H.H.

    1995-12-31

    In the recent years pseudospark switches have been developed for several applications. The pseudospark is a low pressure gas discharge usable as a closing switch. For medium power sealed-off devices are available for tests. In the high current regime only devices connected to a vacuum system are in use. The pseudospark transforms from a special hollow cathode discharge to a metal vapor arc like discharge type when the current exceeds 35 kA. Fast shutter photographs of the discharge prove the appearance of filaments at currents exceeding 40 kA corresponding to a dip in the forward voltage drop and a rise of the erosion rate of about one order of magnitude (4 to 40 {micro}g/C) for molybdenum electrodes. The knowledge of the electron density distribution provides more information about these phenomena. The discharge is no more radial symmetric to the central apertures at these high currents. A contraction to a small area on the plane electrode surface takes place. Therefore a tomographic setup is necessary to measure the electron density distribution with interferometry. The interferograms are digitized and the electron density distribution is evaluated by a computer program. As a result the 3-dimensional electron density distribution of the total discharge volume for the time interval given by the exposure time of the laser beams is calculated.

  6. Ligand electronic properties modulate tau filament binding site density

    PubMed Central

    Cisek, Katryna; Jensen, Jordan R.; Honson, Nicolette S.; Schafer, Kelsey N.; Cooper, Grace L.; Kuret, Jeff

    2012-01-01

    Small molecules that bind tau-bearing neurofibrillary lesions are being sought for premortem diagnosis, staging, and treatment of Alzheimer’s disease and other tauopathic neurodegenerative diseases. The utility of these agents will depend on both their binding affinity and binding site density (Bmax). Previously we identified polarizability as a descriptor of protein aggregate binding affinity. To examine its contribution to binding site density, we investigated the ability of two closely related benzothiazole derivatives ((E)-2-[[4-(dimethylamino)phenyl]azo]-6-methoxybenzothiazole) and ((E)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-methoxybenzothiazole)) that differed in polarizability to displace probes of high (Thioflavin S) and low (radiolabeled (E,E)-1-iodo-2,5-bis(3-hydroxycarbonyl-4-methoxy)styrylbenzene; IMSB) density sites. Consistent with their site densities, Thioflavin S completely displaced radiolabeled IMSB, but IMSB was incapable of displacing Thioflavin S. Although both benzothiazoles displaced the low Bmax IMSB probe, only the highly polarizable analog displaced near saturating concentrations of the Thioflavin S probe. Quantum calculations showed that high polarizability reflected extensive pi-electron delocalization fostered by the presence of electron donating and accepting groups. These data suggest that electron delocalization promotes ligand binding at a subset of sites on tau aggregates that are present at high density, and that optimizing this aspect of ligand structure can yield tau-directed agents with superior diagnostic and therapeutic performance. PMID:23072817

  7. 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

  8. 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.

  9. 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.

  10. Density functionals not based on the electron gas: local-density approximation for a Luttinger liquid.

    PubMed

    Lima, N A; Silva, M F; Oliveira, L N; Capelle, K

    2003-04-11

    By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems, one obtains a new class of density functionals, which by design account for the correlations present in the chosen reference system. This strategy is illustrated by constructing an explicit LDA for the one-dimensional Hubbard model. While the traditional ab initio LDA is based on a Fermi liquid (the three-dimensional interacting electron gas), this one is based on a Luttinger liquid. First applications to inhomogeneous Hubbard models, including one containing a localized impurity, are reported.

  11. Density functionals not based on the electron gas: local-density approximation for a Luttinger liquid.

    PubMed

    Lima, N A; Silva, M F; Oliveira, L N; Capelle, K

    2003-04-11

    By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems, one obtains a new class of density functionals, which by design account for the correlations present in the chosen reference system. This strategy is illustrated by constructing an explicit LDA for the one-dimensional Hubbard model. While the traditional ab initio LDA is based on a Fermi liquid (the three-dimensional interacting electron gas), this one is based on a Luttinger liquid. First applications to inhomogeneous Hubbard models, including one containing a localized impurity, are reported. PMID:12731934

  12. 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.

  13. Accurate Diels-Alder reaction energies from efficient density functional calculations.

    PubMed

    Mezei, Pál D; Csonka, Gábor I; Kállay, Mihály

    2015-06-01

    , the SIE11 test sets, and for the H2(+) and H2 potential energy curves showing no one-electron self-interaction error and reduced static correlation errors at the same time. We also suggest simplified DARC6 and SIE9 test sets for future benchmarking. PMID:26575577

  14. Relations among several nuclear and electronic density functional reactivity indexes

    NASA Astrophysics Data System (ADS)

    Torrent-Sucarrat, Miquel; Luis, Josep M.; Duran, Miquel; Toro-Labbé, Alejandro; Solà, Miquel

    2003-11-01

    An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the "Quantum Chemical le Chatelier Principle." Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. 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)(+).

  4. 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.

  5. Statistical quality indicators for electron-density maps.

    PubMed

    Tickle, Ian J

    2012-04-01

    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 χ(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.

  6. 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.

  7. Evidence of water molecules--a statistical evaluation of water molecules based on electron density.

    PubMed

    Nittinger, Eva; Schneider, Nadine; Lange, Gudrun; Rarey, Matthias

    2015-04-27

    Water molecules play important roles in many biological processes, especially when mediating protein-ligand interactions. Dehydration and the hydrophobic effect are of central importance for estimating binding affinities. Due to the specific geometric characteristics of hydrogen bond functions of water molecules, meaning two acceptor and two donor functions in a tetrahedral arrangement, they have to be modeled accurately. Despite many attempts in the past years, accurate prediction of water molecules-structurally as well as energetically-remains a grand challenge. One reason is certainly the lack of experimental data, since energetic contributions of water molecules can only be measured indirectly. However, on the structural side, the electron density clearly shows the positions of stable water molecules. This information has the potential to improve models on water structure and energy in proteins and protein interfaces. On the basis of a high-resolution subset of the Protein Data Bank, we have conducted an extensive statistical analysis of 2.3 million water molecules, discriminating those water molecules that are well resolved and those without much evidence of electron density. In order to perform this classification, we introduce a new measurement of electron density around an individual atom enabling the automatic quantification of experimental support. On the basis of this measurement, we present an analysis of water molecules with a detailed profile of geometric and structural features. This data, which is freely available, can be applied to not only modeling and validation of new water models in structural biology but also in molecular design.

  8. 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.

  9. YUP.SCX: coaxing atomic models into medium resolution electron density maps.

    PubMed

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

    2008-08-01

    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 33A, they divide themselves into nearly rigid fragments along natural boundaries with smooth transitions between the fragments.

  10. 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

  11. 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.

  12. 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.

  13. Electron Density in Atmospheric Pressure Microwave Surface Wave Discharges

    NASA Astrophysics Data System (ADS)

    Jasinski, M.; Zakrzewski, Z.; Mizeraczyk, J.

    2008-03-01

    In this paper, we present results of the spectroscopic measurements of the electron density in a microwave surface wave sustained discharges in Ar and Ne at atmospheric pressure. The discharge in the form of a plasma column was generated inside a quartz tube cooled with a dielectric liquid. The microwave power delivered to the discharge via rectangular waveguide was applied in the range of 200-1500 W. In all investigations presented in this paper, the gas flow rate was relatively low (0.5 l/min), so the plasma column was generated in the form of a single filament, and the lengths of the upstream and downstream plasma columns were almost the same. The electron density in the plasma columns was determined using the method based on the Stark broadening of Hβ spectral line, including plasma region inside the waveguide which was not investigated earlier.

  14. Electron Density in Atmospheric Pressure Microwave Surface Wave Discharges

    SciTech Connect

    Jasinski, M.; Zakrzewski, Z.; Mizeraczyk, J.

    2008-03-19

    In this paper, we present results of the spectroscopic measurements of the electron density in a microwave surface wave sustained discharges in Ar and Ne at atmospheric pressure. The discharge in the form of a plasma column was generated inside a quartz tube cooled with a dielectric liquid. The microwave power delivered to the discharge via rectangular waveguide was applied in the range of 200-1500 W. In all investigations presented in this paper, the gas flow rate was relatively low (0.5 l/min), so the plasma column was generated in the form of a single filament, and the lengths of the upstream and downstream plasma columns were almost the same. The electron density in the plasma columns was determined using the method based on the Stark broadening of H{sub {beta}} spectral line, including plasma region inside the waveguide which was not investigated earlier.

  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. 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.

  17. 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.

  18. Plasma actuator electron density measurement using microwave perturbation method

    NASA Astrophysics Data System (ADS)

    Mirhosseini, Farid; Colpitts, Bruce

    2014-07-01

    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.

  19. 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.

  20. Surprising resistivity decrease in manganites with constant electronic density.

    PubMed

    Cortés-Gil, R; Ruiz-González, M L; Alonso, J M; Martínez, J L; Hernando, A; Vallet-Regí, M; González-Calbet, J M

    2013-12-01

    A decrease of eight orders of magnitude in the resistance of (La0.5Ca0.5)zMnO3 has been detected when the electronic density is kept constant while the calcium content is modified by introducing cationic vacancies. This effect is related to the disappearance of the charge ordering state and the emergence of an antiferromagnetic–ferromagnetic transition. Moreover, high values of the colossal magnetoresistance above room temperature are attained. PMID:24200948

  1. 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

  2. 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.

  3. Cutoff probe using Fourier analysis for electron density measurement

    SciTech Connect

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

    2012-01-15

    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.

  4. 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

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. The calculation of free electron density in CASSANDRA

    NASA Astrophysics Data System (ADS)

    Pattison, L. K.; Crowley, B. J. B.; Harris, J. W. O.; Upcraft, L. M.

    2010-01-01

    CASSANDRA is an AWE opacity code used to model plasmas in local thermal equilibrium: there is a desire to expand its use to calculating plasma equations of state. CASSANDRA's self-consistent field calculation ( SCF) uses the local density approximation for bounds states and has a free electron contribution based upon the Thomas-Fermi model [B.J.B. Crowley et al., J. Quant. Spectro. Radiat. Trans. 71, 257(2001)]. Whilst this is applicable for very high temperature or low density plasmas; in hot and dense matter the effect of ionization will lead to discontinuities in the effective ionisation, Z⋆. The electron contribution to hydrostatic pressure is associated with Z⋆, thus these discontinuities produce unphysical jumps in the resulting calculated material pressure. We describe a procedure to mitigate the effect by calculating the free electron wave functions within the generalized ion-cell model [B.J.B. Crowley et al., Phys. Rev. A 41, 2179(1990)], and thus explicitly calculate free-electron resonances.

  10. 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.

  11. 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

  12. Time-resolved electron density and electron temperature measurements in nanosecond pulse discharges in helium

    NASA Astrophysics Data System (ADS)

    Roettgen, A.; Shkurenkov, I.; Simeni Simeni, M.; Petrishchev, V.; Adamovich, I. V.; Lempert, W. R.

    2016-10-01

    Thomson scattering is used to study temporal evolution of electron density and electron temperature in nanosecond pulse discharges in helium sustained in two different configurations, (i) diffuse filament discharge between two spherical electrodes, and (ii) surface discharge over plane quartz surface. In the diffuse filament discharge, the experimental results are compared with the predictions of a 2D plasma fluid model. Electron densities are put on an absolute scale using pure rotational Raman spectra in nitrogen, taken without the plasma, for calibration. In the diffuse filament discharge, electron density and electron temperature increase rapidly after breakdown, peaking at n e  ≈  3.5 · 1015 cm-3 and T e  ≈  4.0 eV. After the primary discharge pulse, both electron density and electron temperature decrease (to n e ~ 1014 cm-3 over ~1 µs and to T e ~ 0.5 eV over ~200 ns), with a brief transient rise produced by the secondary discharge pulse. At the present conditions, the dominant recombination mechanism is dissociative recombination of electrons with molecular ions, \\text{He}2+ . In the afterglow, the electron temperature does not relax to gas temperature, due to superelastic collisions. Electron energy distribution functions (EEDFs) inferred from the Thomson scattering spectra are nearly Maxwellian, which is expected at high ionization fractions, when the shape of EEDF is controlled primarily by electron-electron collisions. The kinetic model predictions agree well with the temporal trends detected in the experiment, although peak electron temperature and electron density are overpredicted. Heavy species temperature predicted during the discharge and the early afterglow remains low and does not exceed T  =  400 K, due to relatively slow quenching of metastable He* atoms in two-body and three-body processes. In the surface discharge, peak electron density and electron temperature are n e  ≈  3 · 1014 cm3 and T e

  13. 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.

  14. Creating Protein Models from Electron-Density Maps using Particle-Filtering Methods

    PubMed Central

    Kondrashov, Dmitry A.; Bitto, Eduard; Soni, Ameet; Bingman, Craig A.; Phillips, George N.; Shavlik, Jude W.

    2008-01-01

    Motivation One bottleneck in high-throughput protein crystallography is interpreting an electron-density map; that is, fitting a molecular model to the 3D picture crystallography produces. Previously, we developed Acmi, an algorithm that uses a probabilistic model to infer an accurate protein backbone layout. Here we use a sampling method known as particle filtering to produce a set of all-atom protein models. We use the output of Acmi to guide the particle filter's sampling, producing an accurate, physically feasible set of structures. Results We test our algorithm on ten poor-quality experimental density maps. We show that particle filtering produces accurate all-atom models, resulting in fewer chains, lower sidechain RMS error, and reduced R factor, compared to simply placing the best-matching sidechains on Acmi's trace. We show that our approach produces a more accurate model than three leading methods – Textal, Resolve, and ARP/wARP – in terms of main chain completeness, sidechain identification, and crystallographic R factor. PMID:17933855

  15. 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}.

  16. 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.

  17. Density-functional theory of interacting electrons in inhomogeneous quantum wires

    NASA Astrophysics Data System (ADS)

    Abedinpour, Saeed H.; Polini, Marco; Xianlong, Gao; Tosi, Mario P.

    2007-03-01

    Motivated by the experimental evidence of electron localization in cleaved edge overgrowth quantum wires and by the recent interest in the development of density-functional schemes for inhomogeneous Luttinger and Luther-Emery liquids, we present a novel density-functional study of a few interacting electrons confined by power-law external potentials into a short portion of a thin quantum wire. The theory employs the quasi-one-dimensional (Q1D) homogeneous electron liquid as the reference system and transfers the appropriate Q1D ground-state correlations to the confined inhomogeneous system through a suitable local-density approximation (LDA) to the exchange and correlation energy functional. The LDA describes accurately ``liquid-like'' phases at weak coupling but fails in describing the emergence of ``Wigner molecules'' at strong coupling. A local spin-density approximation allowing for the formation of antiferromagnetic quasi-order with increasing coupling strength is proposed as a first step to overcome this problem.

  18. Quasi-classical theory of electronic flux density in electronically adiabatic molecular processes.

    PubMed

    Diestler, D J

    2012-11-26

    The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic systems are frustrated by technical barriers. An alternative "quasi-classical" approach, which eliminates the explicit quantum dynamics of the electrons within a classical framework, yet retains the quantum character of the nuclear motion, appears capable of yielding EFDs for arbitrarily complex systems. Quasi-classical formulas for the EFD in simple systems agree with corresponding coupled-channels formulas. Results of the application of the new quasi-classical formula for the EFD to a model triatomic system indicate the potential of the quasi-classical scheme to elucidate the dynamical role of electrons in electronically adiabatic processes in more complex multiparticle systems.

  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. 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.

  1. 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

  2. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2013-08-01

    In plasma diagnostics with a single Langmuir probe, the electron temperature Te 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 Te 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 Te obtained from the method is always lower than the effective temperatures Teff derived from EEDFs. The theoretical analysis for this is presented.

  4. 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.

  5. Density fitting for three-electron integrals in explicitly correlated electronic structure theory

    SciTech Connect

    Womack, James C.; Manby, Frederick R.

    2014-01-28

    The principal challenge in using explicitly correlated wavefunctions for molecules is the evaluation of nonfactorizable integrals over the coordinates of three or more electrons. Immense progress was made in tackling this problem through the introduction of a single-particle resolution of the identity. Decompositions of sufficient accuracy can be achieved, but only with large auxiliary basis sets. Density fitting is an alternative integral approximation scheme, which has proven to be very reliable for two-electron integrals. Here, we extend density fitting to the treatment of all three-electron integrals that appear at the MP2-F12/3*A level of theory. We demonstrate that the convergence of energies with respect to auxiliary basis size is much more rapid with density fitting than with the traditional resolution-of-the-identity approach.

  6. 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

  7. Reduced density matrix approach to calculation of electronic structure

    NASA Astrophysics Data System (ADS)

    Braams, Bastiaan J.; Jiang, Shidong; Nayakkankuppam, Madhu; Overton, Michael L.; Percus, Jerome K.

    1998-11-01

    The possibility of using the one-body and two-body reduced density matrices, rather than the many-body wavefunction, as the fundamental object of study for electronic structure calculations was actively explored in the 1960's and 1970's [1]-[3], but interest has waned since. In this approach the calculation of ground-state properties is reduced to a linear optimization problem subject to the representability conditions for the density matrices, which are a mixture of linear equalities and bounds on eigenvalues. We will review this approach, present a new family of representability conditions, and discuss our experience in using present-day methods for semi-definite programming for this application. [1] A. J. Coleman: Structure of fermion density matrices. Rev. Mod. Phys. 35 (1963) 668--689. [2] Claude Garrod and Jerome K. Percus: Reduction of the N-particle variational problem. J. Math. Phys. 5 (1964) 1756--1776. [3] M. Rosina and C. Garrod: The variational calculation of reduced density matrices. J. Comput. Phys. 18 (1975) 300--310.

  8. 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.

  9. Dimmable electronic ballasts by variable power density modulation technique

    NASA Astrophysics Data System (ADS)

    Borekci, Selim; Kesler, Selami

    2014-11-01

    Dimming can be accomplished commonly by switching frequency and pulse density modulation techniques and a variable inductor. In this study, a variable power density modulation (VPDM) control technique is proposed for dimming applications. A fluorescent lamp is operated in several states to meet the desired lamp power in a modulation period. The proposed technique has the same advantages of magnetic dimming topologies have. In addition, a unique and flexible control technique can be achieved. A prototype dimmable electronic ballast is built and experiments related to it have been conducted. As a result, a 36WT8 fluorescent lamp can be driven for a desired lamp power from several alternatives without modulating the switching frequency.

  10. Computation of the electronic flux density in the Born-Oppenheimer approximation.

    PubMed

    Diestler, D J; Kenfack, A; Manz, J; Paulus, B; Pérez-Torres, J F; Pohl, V

    2013-09-12

    A molecule in the electronic ground state described in the Born–Oppenheimer approximation (BOA) by the wave function ΨBO = Φ0χ0 (where Φ0 is the time-independent electronic energy eigenfunction and χ0 is a time-dependent nuclear wave packet) exhibits a nonzero nuclear flux density, whereas it always displays zero electronic flux density (EFD), because the electrons are in a stationary state. A hierarchical approach to the computation of the EFD within the context of the BOA, which utilizes only standard techniques of quantum chemistry (to obtain Φ0) and quantum dynamics (to describe the evolution of χ0 on the ground-state potential energy surface), provides a resolution of this puzzling, nonintuitive result. The procedure is applied to H2(+) oriented parallel with the z-axis and vibrating in the ground state (2)Σg(+). First, Φ0 and χ0 are combined by the coupled-channels technique to give the normally dominant z-component of the EFD. Imposition of the constraints of electronic continuity, cylindrical symmetry of Φ0 and two boundary conditions on the EFD through a scaling procedure yields an improved z-component, which is then used to compute the complementary orthogonal ρ-component. The resulting EFD agrees with its highly accurate counterpart furnished by a non-BOA treatment of the system.

  11. Evidence for a continuous, power law, electron density irregularity spectrum

    NASA Technical Reports Server (NTRS)

    Cronyn, W. M.

    1972-01-01

    The spectral form of the irregularities in electron density that cause interplanetary scintillation (IPS) of small angular diameter radio sources is discussed. The intensity scintillation technique always yields an irregularity scale size, which is of the order of the first Fresnel zone for the wavelength at which the observations are taken. This includes not only the radio wavelength measurements of the structure of the interplanetary medium, but also radio wavelength measurements of the irregularity structure of the ionosphere and interstellar medium, and optical wavelength measurements of the irregularity structure of the atmosphere.

  12. 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.

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. Electron temperatures and densities in the Venus ionosphere - Pioneer Venus orbiter electron temperature probe results

    NASA Technical Reports Server (NTRS)

    Brace, L. H.; Theis, R. F.; Krehbiel, J. P.; Nagy, A. F.; Donahue, T. M.; Mcelroy, M. B.; Pedersen, A.

    1979-01-01

    The Pioneer Venus orbiter electron temperature probe was used to obtain altitude profiles of electron temperature and density in the ionosphere of Venus. Elevated temperatures at times of low solar wind flux might indicate support for a certain model. According to this model, less than 5% of the solar wind energy is deposited at the ionopause and is conducted downward through an unmagnetized ionosphere to the region below 200 km where electron cooling to the neutral atmosphere proceeds rapidly. The patterns of electron temperatures and densities at higher solar wind fluxes are considered, the variability of the ionopause height in the late afternoon is noted, and the role of an induced magnetic barrier in the neighborhood of the ionopause is discussed.

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

    NASA Astrophysics Data System (ADS)

    Palenskis, V.

    2014-04-01

    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.

  19. 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.

  20. 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

  1. High current density sheet-like electron beam generator

    NASA Astrophysics Data System (ADS)

    Chow-Miller, Cora; Korevaar, Eric; Schuster, John

    Sheet electron beams are very desirable for coupling to the evanescent waves in small millimeter wave slow-wave circuits to achieve higher powers. In particular, they are critical for operation of the free-electron-laser-like Orotron. The program was a systematic effort to establish a solid technology base for such a sheet-like electron emitter system that will facilitate the detailed studies of beam propagation stability. Specifically, the effort involved the design and test of a novel electron gun using Lanthanum hexaboride (LaB6) as the thermionic cathode material. Three sets of experiments were performed to measure beam propagation as a function of collector current, beam voltage, and heating power. The design demonstrated its reliability by delivering 386.5 hours of operation throughout the weeks of experimentation. In addition, the cathode survived two venting and pump down cycles without being poisoned or losing its emission characteristics. A current density of 10.7 A/sq cm. was measured while operating at 50 W of ohmic heating power. Preliminary results indicate that the nearby presence of a metal plate can stabilize the beam.

  2. Electron density estimation in cold magnetospheric plasmas with the Cluster Active Archive

    NASA Astrophysics Data System (ADS)

    Masson, A.; Pedersen, A.; Taylor, M. G.; Escoubet, C. P.; Laakso, H. E.

    2009-12-01

    Electron density is a key physical quantity to characterize any plasma medium. Its measurement is thus essential to understand the various physical processes occurring in the environment of a magnetized planet. However, any magnetosphere of the solar system is far from being an homogeneous medium with a constant electron density and temperature. For instance, the Earth’s magnetosphere is composed of a variety of regions with densities and temperatures spanning over at least 6 decades of magnitude. For this reason, different types of scientific instruments are usually carried onboard a magnetospheric spacecraft to estimate in situ the electron density of the various plasma regions crossed by different means. In the case of the European Space Agency Cluster mission, five different instruments on each of its four identical spacecraft can be used to estimate it: two particle instruments, a DC electric field instrument, a relaxation sounder and a high-time resolution passive wave receiver. Each of these instruments has its pros and cons depending on the plasma conditions. The focus of this study is the accurate estimation of the electron density in cold plasma regions of the magnetosphere including the magnetotail lobes (Ne ≤ 0.01 e-/cc, Te ~ 100 eV) and the plasmasphere (Ne> 10 e-/cc, Te <10 eV). In these regions, particle instruments can be blind to low energy ions outflowing from the ionosphere or measuring only a portion of the energy range of the particles due to photoelectrons. This often results in an under estimation of the bulk density. Measurements from a relaxation sounder enables accurate estimation of the bulk electron density above a fraction of 1 e-/cc but requires careful calibration of the resonances and/or the cutoffs detected. On Cluster, active soundings enable to derive precise density estimates between 0.2 and 80 e-/cc every minute or two. Spacecraft-to-probe difference potential measurements from a double probe electric field experiment can be

  3. A Microwave FMCW Reflectometer for Electron Density Measurements on LTX

    NASA Astrophysics Data System (ADS)

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

    2013-10-01

    An FMCW (frequency-modulated continuous-wave) reflectometer is being installed on the Lithium Tokamak Experiment (LTX) for electron density profile and fluctuation measurements. The system has two channels covering 13.5-33 GHz for (O-mode) electron density measurements in the range of 0 . 2 - 1 . 3 ×1013 cm-3 . The diagnostic can operate at ultrafast full-band sweep intervals (Δt >= 4 μ s), which allows the system to function as both a profile and fluctuation monitor. The reflectometer utilizes a mid-plane port on LTX and views the plasma through a 4.8 '' gap between the upper and lower in-vessel shells. A pair of bi-static conical horns are attached to the ends of 18 '' long circular waveguide sections and mounted on a rotatable flange. This sub-assembly is attached to a jacking stage such that the horns can be positioned arbitrarily close to the plasma edge, or retracted outside the main chamber. A rotary joint allows the polarization of the launch and receive waves to be independently selected. Further details of the design and capabilities of the diagnostic, along with preliminary data, will be presented at the meeting. Supported by U.S. DoE Grants DE-FG02-99ER54527 and DE-AC02-09CH11466.

  4. Pathways of F region thermospheric mass density enhancement via soft electron precipitation

    NASA Astrophysics Data System (ADS)

    Zhang, B.; Varney, R. H.; Lotko, W.; Brambles, O. J.; Wang, W.; Lei, J.; Wiltberger, M.; Lyon, J. G.

    2015-07-01

    The efficiencies of pathways of thermospheric heating via soft electron precipitation in the dayside cusp region are investigated using the coupled magnetosphere-ionosphere-thermosphere model (CMIT). Event-based data-model comparisons show that the CMIT model is capable of reproducing the thermospheric mass density variations measured by the CHAMP satellite during both quite and active periods. During the 24 August 2005 storm event (Kp = 6-) while intense Joule heating rate occurs in the polar cusp region, including soft electron precipitation is important for accurately modeling the F region thermospheric mass density distribution near the cusp region. During the 27 July 2007 event (Kp = 2-) while little Joule heating rate occurs in the polar cusp region, the controlled CMIT simulations suggest that the direct pathway through the energy exchange between soft electrons and thermospheric neutrals is the dominant process during this event, which only has a small effect on the neutral temperature and mass density at 400 km altitude. Comparisons between the two case studies show that the indirect pathway via increasing the F region Joule heating rate is a dominant process during the 24 August 2005 storm event, which is much more efficient than the direct heating process.

  5. 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.

  6. Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities

    NASA Astrophysics Data System (ADS)

    Letchworth Weaver, Kendra; Sundararaman, Ravishankar; Arias, Tomás

    2012-02-01

    The microscopic structure of both a solid surface and a contacting liquid can be dramatically affected by the interaction between the two systems, particularly at the interface between a polar surface and a polar liquid. We present a study of oxide and metallic surfaces in an aqueous electrolyte environment with Joint Density Functional Theory (JDFT), a computationally efficient alternative to molecular dynamics simulations which replaces thermal sampling with a single variational principle for the free energy of the full system. Within the rigorous framework of JDFT, we introduce classical density-functionals for ionic species and describe how to couple them with existing functionals for liquid water and traditional electronic density-functionals. Calculations employ a liquid water functional, which captures bulk properties and microscopic structure over the entire phase diagram of the liquid, and a density-only coupling functional between the electronic and liquid systems, which can reproduce solvation free energies of small molecules to within chemical accuracy. With this microscopically accurate description of the liquid-solid interface structure, we gain physical insight which could direct future studies of catalysis and electrode stability in electrochemical systems.

  7. 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.

  8. 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

  9. Determination of the electrostatic potential and electron density of silicon using convergent-beam electron diffraction.

    PubMed

    Ogata, Yoichiro; Tsuda, Kenji; Tanaka, Michiyoshi

    2008-09-01

    A structure-analysis method using convergent-beam electron diffraction (CBED) developed by Tsuda et al. [Tsuda & Tanaka (1999), Acta Cryst. A55, 939-954; Tsuda, Ogata, Takagi, Hashimoto & Tanaka (2002), Acta Cryst. A58, 514-525] has been applied to the determination of the electrostatic potential and electron density of crystalline silicon. CBED patterns recorded at nine different incidences are simultaneously used to improve the accuracy of the refinement. The Debye-Waller factor and low-order structure factors of silicon have been successfully refined only using CBED data. The electrostatic potential and electron-density distribution have been reconstructed from the refined parameters. The latter clearly shows the bonding electrons between the nearest neighbor atoms. The obtained results are compared with the results of other CBED and recent X-ray diffraction experiments. The influence of the number of refined low-order structure factors on the electron density is discussed. The effect of the reduction of experimental data points on the accuracy of the refined parameters is also examined.

  10. Extracting electron transfer coupling elements from constrained density functional theory

    NASA Astrophysics Data System (ADS)

    Wu, Qin; Van Voorhis, Troy

    2006-10-01

    Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

  11. 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}

  12. 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.

  13. 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.

  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. Plasmaspheric Electron Densities and Plasmashere-Ionosphere Coupling Fluxes

    NASA Astrophysics Data System (ADS)

    Lichtenberger, Janos; Cherneva, Nina; Shevtsov, Boris; Sannikov, Dmitry; Ferencz, Csaba; Koronczay, David

    The Automatic Whistler Detector and Analyzer Network (AWDANet) is able to detect and analyze whistlers in quasi-realtime and can provide equatorial electron density data. The plasmaspheric electron densities and ionosphere-plasmasphere coupling fluxes are key parameters for plasmasphere models in Space Weather related investigations, particularly in modeling charged particle accelerations and losses in Radiation Belts. The global AWDANet [1] detects millions of whistlers in a year. The system has been recently completed with automatic analyzer capability in PLASMON (http://plasmon.elte.hu) project. It is based on a recently developed whistler inversion model [2], that opened the way for an automated process of whistler analysis, not only for single whistler events but for complex analysis of multiple-path propagation whistler groups [3]. In this paper we present the results of quasi-real-time runs processing whistlers from quiet and disturb periods from Karymshina station (Kamchatka, Russia). Refilling rates, that are not yet known in details are also presented for the various periods. 1.Lichtenberger, J., C. Ferencz, L. Bodnár, D. Hamar, and P. Steinbach (2008), Automatic whistler detector and analyzer system: Automatic whistler detector, J. Geophys. Res., 113, A12201, doi:10.1029/2008JA013467. 2. Lichtenberger, J. (2009), A new whistler inversion method, J. Geophys. Res., 114, A07222, doi:10.1029/2008JA013799. 3. Lichtenberger, J., C. Ferencz, D. Hamar, P. Steinbach, C. J. Rodger, M. A. Clilverd, and A. B. Collier (2010), Automatic Whistler Detector and Analyzer system: Implementation of the analyzer algorithm, J. Geophys. Res., 115, A12214, doi:10.1029/2010JA015931.

  17. 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.

  18. An evaluation of International Reference Ionosphere electron density in the polar cap and cusp using EISCAT Svalbard radar measurements

    NASA Astrophysics Data System (ADS)

    Merete Bjoland, Lindis; Belyey, Vasyl; Løvhaug, Unni Pia; La Hoz, Cesar

    2016-09-01

    Incoherent scatter radar measurements are an important source for studies of ionospheric plasma parameters. In this paper the EISCAT Svalbard radar (ESR) long-term database is used to evaluate the International Reference Ionosphere (IRI) model. The ESR started operations in 1996, and the accumulated database up to 2012 thus covers 16 years, giving an overview of the ionosphere in the polar cap and cusp during more than one solar cycle. Data from ESR can be used to obtain information about primary plasma parameters: electron density, electron and ion temperature, and line-of-sight plasma velocity from an altitude of about 50 and up to 1600 km. Monthly averages of electron density and temperature and ion temperature and composition are also provided by the IRI model from an altitude of 50 to 2000 km. We have compared electron density data obtained from the ESR with the predicted electron density from the IRI-2016 model. Our results show that the IRI model in general fits the ESR data well around the F2 peak height. However, the model seems to underestimate the electron density at lower altitudes, particularly during winter months. During solar minimum the model is also less accurate at higher altitudes. The purpose of this study is to validate the IRI model at polar latitudes.

  19. Accurate validation of visible infrared double extinction simultaneous measurements of particle sizes and number densities by using densely laden standard media.

    PubMed

    Guidt, J B; Gouesbet, G; Toulouzan, J N

    1990-03-01

    Simultaneous measurements of particle sizes and number densities by means of the visible infrared double extinction technique are carried out and accurately validated. Accurate validation has been made possible by using a new kind of standard media, i.e., embedding the particles under study in a high viscosity gel. A byproduct of the work is a discussion of Beer-Lambert law limitations for multiple scattering in densely laden media.

  20. 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.

  1. 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.

  2. 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

  3. Accurate electron affinity of Pb and isotope shifts of binding energies of Pb-

    NASA Astrophysics Data System (ADS)

    Chen, Xiaolin; Ning, Chuangang

    2016-08-01

    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- 6p3 4S3/2 - Pb 6p2 3P2 were observed for m = 206, 207, and 208.

  4. 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.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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

  10. Diagnosis of gas temperature, electron temperature, and electron density in helium atmospheric pressure plasma jet

    SciTech Connect

    Chang Zhengshi; Zhang Guanjun; Shao Xianjun; Zhang Zenghui

    2012-07-15

    The optical emission spectra of helium atmospheric pressure plasma jet (APPJ) are captured with a three grating spectrometer. The grating primary spectrum covers the whole wavelength range from 200 nm to 900 nm, with the overlapped grating secondary spectrum appearing from 500 nm to 900 nm, which has a higher resolution than that of the grating primary spectrum. So the grating secondary spectrum of OH (A{sup 2}{Sigma} {sup +}({upsilon} Prime = 0) {yields} X{sup 2}{Pi}({upsilon} Double-Prime = 0)) is employed to calculate the gas temperature (T{sub g}) of helium APPJ. Moreover, the electron temperature (T{sub e}) is deduced from the Maxwellian electron energy distribution combining with T{sub g}, and the electron density (n{sub e}) is extracted from the plasma absorbed power. The results are helpful for understanding the physical property of APPJs.

  11. 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

  12. Investigation of two-dimensional electron systems at low density on hydrogen-terminated silicon (111) surface

    NASA Astrophysics Data System (ADS)

    Hu, Binhui; Kott, Tomasz M.; Kane, B. E.

    2013-03-01

    Two-dimensional electron systems (2DESs) on hydrogen-terminated Si(111) surfaces show very high quality. The peak electron mobility of 325,000 cm2/Vs can be reached at T =90 mK and 2D electron density n2 d = 4 . 15 ×1011 cm-2, and the device shows the fractional quantum hall effect[1]. 2DESs on H-Si(111) at lower densities may exhibit new physics, because both valley degeneracy and effective mass lead to a large Wigner-Seitz radius rs at accessible densities. In these devices, phosphorus ion implantation is used to defined the contacts to the 2DESs[2]. The contacts themselves work at low temperature. However, at lower 2D electron density (< 2 ×1011 cm-2) and low temperature (<1 K), the contact resistance to the 2DESs shows strong temperature dependence. This makes accurate Hall measurements difficult in this region. We have systematically investigated the contact resistance at different electron densities and temperatures. Different ion implantation annealing parameters are adjusted to mitigate the issue. Possible measurement technique is also explored to overcome the problem.

  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. 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.

  15. Three dimensional accurate morphology measurements of polystyrene standard particles on silicon substrate by electron tomography.

    PubMed

    Hayashida, Misa; Kumagai, Kazuhiro; Malac, Marek

    2015-12-01

    Polystyrene latex (PSL) nanoparticle (NP) sample is one of the most widely used standard materials. It is used for calibration of particle counters and particle size measurement tools. It has been reported that the measured NP sizes by various methods, such as Differential Mobility Analysis, dynamic light scattering (DLS), optical microscopy (OM), scanning electron microscopy (SEM) and atomic force microscopy (AFM), differ from each other. Deformation of PSL NPs on mica substrate has been reported in AFM measurements: the lateral width of PSL NPs is smaller than their vertical height. To provide a reliable calibration standard, the deformation must be measured by a method that can reliably visualize the entire three dimensional (3D) shape of the PSL NPs. Here we present a method for detailed measurement of PSL NP 3D shape by means of electron tomography in a transmission electron microscope. The observed shape of the PSL NPs with 100 nm and 50 nm diameter were not spherical, but squished in direction perpendicular to the support substrate by about 7.4% and 12.1%, respectively. The high difference in surface energy of the PSL NPs and that of substrate together with their low Young modulus appear to explain the squishing of the NPs without presence of water film.

  16. 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.

  17. Accurate measurement of relative tilt and azimuth angles in electron tomography: A comparison of fiducial marker method with electron diffraction

    NASA Astrophysics Data System (ADS)

    Hayashida, Misa; Malac, Marek; Bergen, Michael; Egerton, Ray F.; Li, Peng

    2014-08-01

    Electron tomography is a method whereby a three-dimensional reconstruction of a nanoscale object is obtained from a series of projected images measured in a transmission electron microscope. We developed an electron-diffraction method to measure the tilt and azimuth angles, with Kikuchi lines used to align a series of diffraction patterns obtained with each image of the tilt series. Since it is based on electron diffraction, the method is not affected by sample drift and is not sensitive to sample thickness, whereas tilt angle measurement and alignment using fiducial-marker methods are affected by both sample drift and thickness. The accuracy of the diffraction method benefits reconstructions with a large number of voxels, where both high spatial resolution and a large field of view are desired. The diffraction method allows both the tilt and azimuth angle to be measured, while fiducial marker methods typically treat the tilt and azimuth angle as an unknown parameter. The diffraction method can be also used to estimate the accuracy of the fiducial marker method, and the sample-stage accuracy. A nano-dot fiducial marker measurement differs from a diffraction measurement by no more than ±1°.

  18. Accurate measurement of relative tilt and azimuth angles in electron tomography: A comparison of fiducial marker method with electron diffraction

    SciTech Connect

    Hayashida, Misa; Malac, Marek; Egerton, Ray F.; Bergen, Michael; Li, Peng

    2014-08-15

    Electron tomography is a method whereby a three-dimensional reconstruction of a nanoscale object is obtained from a series of projected images measured in a transmission electron microscope. We developed an electron-diffraction method to measure the tilt and azimuth angles, with Kikuchi lines used to align a series of diffraction patterns obtained with each image of the tilt series. Since it is based on electron diffraction, the method is not affected by sample drift and is not sensitive to sample thickness, whereas tilt angle measurement and alignment using fiducial-marker methods are affected by both sample drift and thickness. The accuracy of the diffraction method benefits reconstructions with a large number of voxels, where both high spatial resolution and a large field of view are desired. The diffraction method allows both the tilt and azimuth angle to be measured, while fiducial marker methods typically treat the tilt and azimuth angle as an unknown parameter. The diffraction method can be also used to estimate the accuracy of the fiducial marker method, and the sample-stage accuracy. A nano-dot fiducial marker measurement differs from a diffraction measurement by no more than ±1°.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. Absolute measurement of electron-cloud density in a positively charged particle beam.

    PubMed

    Kireeff Covo, Michel; Molvik, Arthur W; Friedman, Alex; Vay, Jean-Luc; Seidl, Peter A; Logan, Grant; Baca, David; Vujic, Jasmina L

    2006-08-01

    Clouds of stray electrons are ubiquitous in particle accelerators and frequently limit the performance of storage rings. Earlier measurements of electron energy distribution and flux to the walls provided only a relative electron-cloud density. We have measured electron accumulation using ions expelled by the beam. The ion energy distribution maps the depressed beam potential and gives the dynamic cloud density. Clearing electrode current reveals the static background cloud density, allowing the first absolute measurement of the time-dependent electron-cloud density during the beam pulse.

  5. 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/.

  6. 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

  7. 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.

  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. 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.

  10. 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).

  11. 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).

  12. Accurate Zero Parameter Correlation Energy Functional Obtained from the Homogeneous Electron Gas with an Energy Gap

    NASA Astrophysics Data System (ADS)

    Krieger, J. B.; Chen, Jiqiang; Iafrate, G. J.; Savin, A.

    1998-03-01

    We have obtained an analytic approximation to E_c(r_g, ζ,G) where G is an energy gap separating the occupied and unoccupied states of a homogeneous electron gas for ζ=3D0 and ξ=3D1. When G=3D0, E_c(r_g, ζ) reduces to the usual LSD result. This functional is employed in calculating correlation energies for unpolarized atoms and ions for Z <= 18 by taking G[n]=3D1/8|nabla ln n|^2, which reduces to the ionization energy in the large r limit in an exact Kohn-Sham (KS) theory. The resulting functional is self-interaction-corrected employing a method which is invariant under a unitary transformation. We find that the application of this approach to the calculation of the Ec functional reduces the error in the LSD result by more than 95%. When the value of G is approximately corrected to include the effect of higher lying unoccupied localized states, the resulting values of Ec are within a few percent of the exact results.

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

    DOE PAGES

    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.

  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. Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals

    NASA Astrophysics Data System (ADS)

    Teng, H.; Fujiwara, T.; Hoshi, T.; Sogabe, T.; Zhang, S.-L.; Yamamoto, S.

    2011-04-01

    The need for large-scale electronic structure calculations arises recently in the field of material physics, and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the generalized shifted conjugate orthogonal conjugate gradient method, the generalized Lanczos method, and the generalized Arnoldi method. They are the solver methods of large simultaneous linear equations of the one-electron Schrödinger equation and map the whole Hilbert space to a small subspace called the Krylov subspace. These methods are applied to systems of fcc Au with the NRL tight-binding Hamiltonian [F. Kirchhoff , Phys. Rev. BJCOMEL1098-012110.1103/PhysRevB.63.195101 63, 195101 (2001)]. We compare results by these methods and the exact calculation and show them to be equally accurate. The system size dependence of the CPU time is also discussed. The generalized Lanczos method and the generalized Arnoldi method are the most suitable for the large-scale molecular dynamics simulations from the viewpoint of CPU time and memory size.

  16. Accurate measurement of the H I column density from H I 21 cm absorption-emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Chengalur, Jayaram N.; Kanekar, Nissim; Roy, Nirupam

    2013-07-01

    We present a detailed study of an estimator of the H I column density, based on a combination of H I 21 cm absorption and H I 21cm emission spectroscopy. This `isothermal' estimate is given by NHI, ISO = 1.823 × 1018 ∫ [τtot × TB / [ 1 - e-τtot]dV, where τtot is the total H I 21cm optical depth along the sightline and TB is the measured brightness temperature. We have used a Monte Carlo simulation to quantify the accuracy of the isothermal estimate by comparing the derived NHI, ISO with the true H I column density NHI. The simulation was carried out for a wide range of sightlines, including gas in different temperature phases and random locations along the path. We find that the results are statistically insensitive to the assumed gas temperature distribution and the positions of different phases along the line of sight. The median value of the ratio of the true H I column density to the isothermal estimate, NHI/NHI, ISO, is within a factor of 2 of unity while the 68.2 per cent confidence intervals are within a factor of ≈3 of unity, out to high H I column densities, ≤5 × 1023 cm-2 per 1 km s-1 channel, and high total optical depths, ≤1000. The isothermal estimator thus provides a significantly better measure of the H I column density than other methods, within a factor of a few of the true value even at the highest columns, and should allow us to directly probe the existence of high H I column density gas in the Milky Way.

  17. 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.

  18. 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})

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

    PubMed

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

    2013-12-01

    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.

  20. Density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K⁺ sensor.

    PubMed

    Briggs, Edward A; Besley, Nicholas A

    2015-03-26

    The electronic structure and photoinduced electron transfer processes in a K(+) fluorescent sensor that comprises a 4-amino-naphthalimide derived fluorophore with a triazacryptand ligand is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) in order to rationalize the function of the sensor. The absorption and emission energies of the intense electronic excitation localized on the fluorophore are accurately described using a ΔSCF Kohn-Sham DFT approach, which gives excitation energies closer to experiment than TDDFT. Analysis of the molecular orbital diagram arising from DFT calculations for the isolated molecule or with implicit solvent cannot account for the function of the sensor, and it is necessary to consider the relative energies of the electronic states formed from the local excitation on the fluorophore and the lowest fluorophore → chelator charge transfer state. The inclusion of solvent in these calculations is critical since the strong interaction of the charge transfer state with the solvent lowers its energy below the local fluorophore excited state making a reductive photoinduced electron transfer possible in the absence of K(+), while no such process is possible when the sensor is bound to K(+). The rate of electron transfer is quantified using Marcus theory, which gives a rate of electron transfer of k(ET) = 5.98 × 10(6) s(-1).

  1. Ligand identification using electron-density map correlations.

    PubMed

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

    2007-01-01

    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(o) - F(c))exp(i(phi)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.

  2. 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.

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. Viking Doppler noise used to determine the radial dependence of electron density in the extended corona

    NASA Technical Reports Server (NTRS)

    Berman, A. L.; Wackley, J. A.; Rockwell, S. T.; Kwan, M.

    1977-01-01

    The common form for radial dependence of electron density in the extended corona is given. By assuming proportionality between Doppler noise and integrated signal path electron density, Viking Doppler noise can be used to solve for a numerical value of X.

  8. 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.

  9. Density domains of a photo-excited electron gas on liquid helium

    NASA Astrophysics Data System (ADS)

    Monarkha, Yu. P.

    2016-06-01

    The Coulombic effect on the stability range of the photo-excited electron gas on liquid helium is shown to favor formation of domains of different densities. Domains appear to eliminate or greatly reduce regions with negative conductivity. An analysis of the density domain structure allows explaining remarkable observations reported recently for the photo-excited electron gas.

  10. 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.

  11. Determining electron temperature and density in a hydrogen microwave plasma

    NASA Technical Reports Server (NTRS)

    Scott, Carl D.; Farhat, Samir; Gicquel, Alix; Hassouni, Khaled; Lefebvre, Michel

    1993-01-01

    A three-temperature thermo-chemical model is developed for analyzing the chemical composition and energy states of a hydrogen microwave plasma used for studying diamond deposition. The chemical and energy exchange rate coefficients are determined from cross section data, assuming Maxwellian velocity distributions for electrons. The model is reduced to a zero-dimensional problem to solve for the electron temperature and ion mole fraction, using measured vibrational and rotational temperatures. The calculations indicate that the electron temperature may be determined to within a few percent error even though the uncertainty in dissociation fraction is many times larger.

  12. Accurate Potential Energy Curves for the Ground Electronic States of NeH^{+} and ArH^{+}

    NASA Astrophysics Data System (ADS)

    Coxon, John A.; Hajigeorgiou, Photos G.

    2013-06-01

    All available microwave and infrared spectroscopic line positions for the ground electronic states of the molecular cations NeH^{+} and ArH^{+} were employed in a direct potential fitting procedure to determine compact analytical potential curves and radial functions describing breakdown of the Born-Oppenheimer approximation. For NeH^{+}, 17 adjustable parameters were required to represent a total of 183 line positions for 4 isotopologues, whereas for ArH^{+}, 23 adjustable parameters were required to represent 440 line positions for 6 isotopologues. The MLR3 potential energy functional form was employed, taking full account of the proper 1/r{^4} limiting long-range dependence of the ion-atom dispersion energy interactions. Accurate vibrational energies, rotational constants and centrifugal distortion constants have been calculated for both diatomic cations.

  13. 3D electron density distributions in the solar corona during solar minima: assessment for more realistic solar wind modeling

    NASA Astrophysics Data System (ADS)

    de Patoul, J.; Foullon, C.; Riley, P.

    2015-12-01

    Knowledge of the electron density distribution in the solar corona put constraints on the magnetic field configurations for coronal modeling, and on initial conditions for solar wind modeling. We work with polarized SOHO/LASCO-C2 images from the last two recent minima of solar activity (1996-1997 and 2008-2010), devoid of coronal mass ejections. We derive the 4D electron density distributions in the corona by applying a newly developed time-dependent tomographic reconstruction method. First we compare the density distributions obtained from tomography with magnetohydrodynamic (MHD) solutions. The tomography provides more accurate distributions of electron densities in the polar regions, and we find that the observed density varies with the solar cycle in both polar and equatorial regions. Second, we find that the highest-density structures do not always correspond to the predicted large-scale heliospheric current sheet or its helmet streamer but can follow the locations of pseudo-streamers. We conclude that tomography offers reliable density distribution in the corona, reproducing the slow time evolution of coronal structures, without prior knowledge of the coronal magnetic field over a full rotation. Finally, we suggest that the highest-density structures show a differential rotation well above the surface depending on how it is magnetically connected to the surface. Such valuable information on the rotation of large-scale structures could help to connect the sources of the solar wind to their in-situ counterparts in future missions such as Solar Orbiter and Solar Probe Plus. This research combined with the MHD coronal modeling efforts has the potential to increase the reliability for future space weather forecasting.

  14. Opto-Curling Probe for Simultaneous Monitoring of Optical Emission and Electron Density in Reactive Plasmas

    NASA Astrophysics Data System (ADS)

    Pandey, Anil; Nakamura, Keiji; Sugai, Hideo

    2013-05-01

    An advanced robust probe called opto-curling probe (OCP) is presented, which enables the simultaneous monitoring of electron density and optical emission of reactive plasma. The electron density is obtained from the microwave resonance frequency of a small antenna set on the probe surface while the optical emission spectra are observed through an optical fiber tip located at the probe surface. The ratio of the measured optical emission intensity to the electron density readily provides the radical density without relying on actinometry. The usefulness of OCP was experimentally demonstrated in the oxygen plasma cleaning of a carbonized wall with endpoint detection.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Surface Dependent Electron and Negative Ion Density in Inductively Coupled Discharges

    SciTech Connect

    Blain, M.G.; Hamilton, T.W.; Hebner, G.A.; Jarecki, R.L.; Nichols, C.A.

    1999-01-18

    Electron and negative ion density have been measured in a modfied Applied Materials DPS metal etch chamber using gas mixtures of BCl{sub 3}, Cl{sub 2} and Ar. Measurements were performed for four dflerent substrate types to examine the influence of surface material on the bulk plasma properties; aluminurq alumina, photoresist and 50 percent patterned aluminum / photoresist. Electron densities in the Cl{sub 2} / BCl{sub 3} mixtures varied from 0.25 to 4 x 10{sup 11} cm{sup -3}. Photodetachment measurements of the negative ion density indicate that the negative ion density was smaller than the electron density and that the electron to negative ion density ratio varied between 1 and 6. The presence of photoresist had a dominant intluence on the electron and negative ion density compared to alumina and aluminum surfaces. In most cases, the electron density above wafers covered with photoresist was a factor of two lower while the negative ion density was a factor of two higher than the aluminum or alumina surfaces.

  20. 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.

  1. 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 .

  2. 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.

  3. Impedance probe with phase and gain detection for absolute electron density measurements

    NASA Astrophysics Data System (ADS)

    Steigies, C. T.; Pfaff, R. F.

    2003-04-01

    A new impedance probe to accurately measure plasma density using a variety of phase detection schemes has been designed for use on a sounding rocket. The instrument uses a Direct Digital Synthesis (DDS) chip to generate a frequency sweep of 256 discrete frequencies between 100 kHz and 5 MHz of a duration of 1 ms each, which generally covers the expected range of plasma frequencies. The voltage and current transmitted by a short dipole antenna, as well as the voltage received by a second receiving dipole antenna spaced 1 m away, are sampled in snippets with a 14-bit A/D converter at 8 MHz and telemetered to the ground. This mode of the instrument uses most of the 8 Mbits telemetry which is available for the impedance probe. A second, low-telemetry mode measures phase and gain between transmitted voltage and transmitted current, as well as between transmitted voltage and received voltage. For this measurement, two different circuits are provided. A phase/gain meter IC determines phase and gain between two signals. In addition, a second DDS synthesizes a frequency a few kHz below the sweep frequency. This signal is mixed with the transmitted voltage and current, as well as the received voltage. The mixed signals are sampled at a lower rate and sent to the ground. Comparing the signals with the mixed signal of the transmitted voltage allows the determination of phase and gain of both the transmitted current and the received voltage. As this is carried out as a function of frequency, the parallel resonance at the upper hybrid frequency will be discerned, from which the plasma density may be easily calculated. The instrument will be flown on a NASA sounding rocket from Poker Flat, Alaska in February, 2003. Data showing the performance of the instrument will be presented. The absolute electron density measurements made by this instrument will be used to cross calibrate with simultaneous Langmuir probe measurements.

  4. 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.

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

    PubMed

    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

  6. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

    NASA Astrophysics Data System (ADS)

    Liu, Jie; Herbert, John M.

    2015-07-01

    A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.

  7. 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

  8. 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.

  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. 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.

  11. 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.

  12. Modern Possibilities for Calculating Some Properties of Molecules and Crystals from the Experimental Electron Density

    SciTech Connect

    Stash, A.I.; Tsirelson, V.G.

    2005-03-01

    Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes it possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.

  13. Density measurement of thin layers by electron energy loss spectroscopy (EELS).

    PubMed

    Thomas, Jürgen; Ramm, Jürgen; Gemming, Thomas

    2013-07-01

    A method to measure the density of thin layers is presented which utilizes electron energy loss spectroscopy (EELS) techniques within a transmission electron microscope. The method is based on the acquisition of energy filtered images in the low loss region as well as of an element distribution map using core loss edges. After correction of multiple inelastic scattering effects, the intensity of the element distribution map is proportional to density and thickness. The dependence of the intensities of images with low energy loss electrons on the density is different from that. This difference allows the calculation of the relative density pixel by pixel and to determine lateral density gradients or fluctuations in thin films without relying on a constant specimen thickness. The method is demonstrated at thin carbon layers produced with density gradients.

  14. Electron density measurements in an atmospheric pressure air plasma by means of infrared heterodyne interferometry

    NASA Astrophysics Data System (ADS)

    Leipold, Frank; Stark, Robert H.; El-Habachi, Ahmed; Schoenbach, Karl H.

    2000-09-01

    An infrared heterodyne interferometer has been used to measure the spatial distribution of the electron density in direct current, atmospheric pressure discharges in air. Spatial resolution of the electron density in the high-pressure glow discharge with characteristic dimensions on the order of 100 µm required the use of a CO2 laser at a wavelength of 10.6 µm. For this wavelength and electron densities greater than 1011 cm-3 the index of refraction of the atmospheric air plasma is mainly determined by heavy particles rather than electrons. The electron contribution to the refractive index was separated from that of the heavy particles by taking the different relaxation times of the two particle species into account. With the discharge operated in a repetitive pulsed mode, the initial rapid change of the refractive index was assumed to be due to the increase in electron density, whereas the following slower rise is due to the decrease in gas density caused by gas heating. By reducing the time between pulses, direct current conditions were approached, and the electron density as well as the gas density, and gas temperature, respectively, were obtained through extrapolation. A computation inversion method was used to determine the radial distribution of the plasma parameters in the cylindrical discharge. For a direct-current filamentary discharge in air, at a current of 10 mA, the electron density was found to be 1013 cm-3 in the centre, decreasing to half of this value at a radial distance of 0.21 mm. Gaussian temperature profiles with σ = 1.1 mm and maximum values of 1000-2000 K in the centre were also obtained with, however, larger error margins than for electron densities.

  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. 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.

  17. 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

  18. [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

  19. Gas temperature and electron density profiles in an argon dc microdischarge measured by optical emission spectroscopy

    NASA Astrophysics Data System (ADS)

    Belostotskiy, Sergey G.; Ouk, Tola; Donnelly, Vincent M.; Economou, Demetre J.; Sadeghi, Nader

    2010-03-01

    Optical emisssion spectroscopy was employed to study a high pressure (100 s of Torr), slot-type (600 μm interelectrode gap), argon dc microdischarge, with added traces of nitrogen. Spatially resolved gas temperature profiles were obtained by analyzing rovibrational bands of the N2 first positive system. The gas temperature peaked near the cathode and increased with current. The contribution of Stark broadening to the hydrogen Hβ emission lineshape was used to extract the electron density. The axial distribution of electron density as well as visual observation revealed that the microdischarge positive column was highly constricted. The electron density near the sheath edge increased with both pressure and current.

  20. Electron density topography based model to explore N-methyl-D-aspartate receptor channel blockers

    NASA Astrophysics Data System (ADS)

    Ingle, Snehal V.; Joshi, Kaustubh A.

    2016-03-01

    The dwell time of a molecule in a voltage dependent NMDA receptor channel is an important factor in defining its activity as channel blocker. A model has been designed, based on quantum chemical descriptors like geometrical parameters, charge distribution, electron density topography and global reactivity descriptors, to shed lights on the dwell time of a channel blocker. Structure and charge distribution studies indicate polarization of molecules with the electron density located at the core of the molecule. Electron density topography reveals ring critical point (ρrcp), emerging as a signature parameter to understand the dwell time of a channel blocker molecule.

  1. 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.

  2. An x-ray backlit Talbot-Lau deflectometer for high-energy-density electron density diagnostics

    DOE PAGES

    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

  3. 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.

  4. Electron density estimations derived from spacecraft potential measurements on Cluster in tenuous plasma regions

    NASA Astrophysics Data System (ADS)

    Pedersen, A.; Lybekk, B.; André, M.; Eriksson, A.; Masson, A.; Mozer, F. S.; Lindqvist, P.-A.; DéCréAu, P. M. E.; Dandouras, I.; Sauvaud, J.-A.; Fazakerley, A.; Taylor, M.; Paschmann, G.; Svenes, K. R.; Torkar, K.; Whipple, E.

    2008-07-01

    Spacecraft potential measurements by the EFW electric field experiment on the Cluster satellites can be used to obtain plasma density estimates in regions barely accessible to other type of plasma experiments. Direct calibrations of the plasma density as a function of the measured potential difference between the spacecraft and the probes can be carried out in the solar wind, the magnetosheath, and the plasmashere by the use of CIS ion density and WHISPER electron density measurements. The spacecraft photoelectron characteristic (photoelectrons escaping to the plasma in current balance with collected ambient electrons) can be calculated from knowledge of the electron current to the spacecraft based on plasma density and electron temperature data from the above mentioned experiments and can be extended to more positive spacecraft potentials by CIS ion and the PEACE electron experiments in the plasma sheet. This characteristic enables determination of the electron density as a function of spacecraft potential over the polar caps and in the lobes of the magnetosphere, regions where other experiments on Cluster have intrinsic limitations. Data from 2001 to 2006 reveal that the photoelectron characteristics of the Cluster spacecraft as well as the electric field probes vary with the solar cycle and solar activity. The consequences for plasma density measurements are addressed. Typical examples are presented to demonstrate the use of this technique in a polar cap/lobe plasma.

  5. Effect of trapped electrons on soliton propagation in a plasma having a density gradient

    NASA Astrophysics Data System (ADS)

    Aziz, Farah; Stroth, Ulrich

    2009-03-01

    A Korteweg-deVries equation with an additional term due to the density gradient is obtained using reductive perturbation technique in an unmagnetized plasma having a density gradient, finite temperature ions, and two-temperature nonisothermal (trapped) electrons. This equation is solved to get the solitary wave solution using sine-cosine method. The phase velocity, soliton amplitude, and width are examined under the effect of electron and ion temperatures and their concentrations. The effect of ion (electron) temperature is found to be more significant in the presence of larger (smaller) number of trapped electrons in the plasma.

  6. Effect of trapped electrons on soliton propagation in a plasma having a density gradient

    SciTech Connect

    Aziz, Farah; Stroth, Ulrich

    2009-03-15

    A Korteweg-deVries equation with an additional term due to the density gradient is obtained using reductive perturbation technique in an unmagnetized plasma having a density gradient, finite temperature ions, and two-temperature nonisothermal (trapped) electrons. This equation is solved to get the solitary wave solution using sine-cosine method. The phase velocity, soliton amplitude, and width are examined under the effect of electron and ion temperatures and their concentrations. The effect of ion (electron) temperature is found to be more significant in the presence of larger (smaller) number of trapped electrons in the plasma.

  7. Density-functional electronic structure of PuCoGa5

    SciTech Connect

    Soderlind, P

    2004-06-03

    Density-functional electronic-structure calculations for PuCoGa{sub 5} are performed to address the possibility of magnetic interactions in this high-temperature superconductor. Within an itinerant 5f-electron picture, cohesion and crystallographic parameters compares favorably with experiment, whereas only when spin and orbital interactions are accounted for the calculated electronic density of states agrees with photoemission spectra. This fact suggests that spin and orbital correlations are important for a correct description of the PuCoGa{sub 5} electronic structure and may play a role in an unconventional mechanism for superconductivity.

  8. Explaining the high electron density observed during T57

    NASA Astrophysics Data System (ADS)

    Snowden, Darci; Smith, Mike; Jimson, Theo

    2016-06-01

    Previous work (e.g. Snowden et al. 2014) showed that energy deposition rates in Titan's atmosphere due to the precipitation of magnetospheric electrons and ions are small compared to the energy flux due to solar EUV. However, some of these results relied on energy flux rates at Titan's exobase calculated from Voyager 1 data or data from a small number of Cassini flybys. Cassini has shown that the plasma environment around Titan is extremely variable and that the Voyager 1 conditions are not characteristic of an average plasma environment. Therefore, we further investigate the issue using particle tracing simulations for ions and a two stream model for electrons in combination with a 3D model of Titan's induced magnetosphere. We find that energy deposition and ionization rates in Titan's atmosphere do not only depend on the upstream energy distribution of magnetospheric plasma near Titan (e.g. plasma sheet or lobe-like), but also on the characteristics of Titan's Alfven wing structure and the strength of the induced field. Surprisingly, we find that the energy deposition and ionization rates in Titan upper atmosphere may be higher when Titan is in Saturn's magnetospheric lobes due reduced shielding of magnetospheric ions. Our simulations confirm that the globally averaged energy deposition rates due to magnetospheric particles are smaller than solar radiation.

  9. 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.

  10. 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

  11. 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.

  12. 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.

  13. Electron density diagnostics in the 10-100 A interval for a solar flare

    NASA Technical Reports Server (NTRS)

    Brown, W. A.; Bruner, M. E.; Acton, L. W.; Mason, H. E.

    1986-01-01

    Electron density measurements from spectral-line diagnostics are reported for a solar flare on July 13, 1982, 1627 UT. The spectrogram, covering the 10-95 A interval, contained usable lines of helium-like ions C V, N VI, O VII, and Ne IX which are formed over the temperature interval 0.7-3.5 x 10 to the 6th K. In addition, spectral-line ratios of Si IX, Fe XIV, and Ca XV were compared with new theoretical estimates of their electron density sensitivity to obtain additional electron density diagnostics. An electron density of 3 x 10 to the 10th/cu cm was obtained. The comparison of these results from helium-like and other ions gives confidence in the utility of these tools for solar coronal analysis and will lead to a fuller understanding of the phenomena observed in this flare.

  14. 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.

  15. 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.

  16. 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.

  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. Automated Determination of Electron Density from Electric Field Measurements on the Van Allen Probes Spacecraft

    NASA Astrophysics Data System (ADS)

    Zhelavskaya, Irina; Spasojevic, Maria; Shprits, Yuri; Kurth, William

    2016-04-01

    We present the Neural-network-based Upper-hybrid Resonance Determination (NURD) algorithm for automatic inference of the electron number density from plasma wave measurement made onboard NASA's Van Allen Probes mission. A feedforward neural network is developed to determine the upper hybrid resonance frequency, fuhr, 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 detection. We describe the design and implementation of the algorithm and perform 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.

  19. Automated determination of electron density from electric field measurements on the Van Allen Probes spacecraft

    NASA Astrophysics Data System (ADS)

    Zhelavskaya, I. S.; Spasojevic, M.; Shprits, Y. Y.; Kurth, W. S.

    2016-05-01

    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 on board NASA's Van Allen Probes mission. A feedforward neural network is developed to determine the upper hybrid resonance frequency, fuhr, 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 Electric and Magnetic Field Instrument Suite and Integrated Science (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.

  20. Analysis of electronic component failures using high-density radiography

    SciTech Connect

    Tuohig, W.D.; Potter, T.J.

    1991-11-01

    The exceptional resolution and nondestructive nature of microfocus radiography has proven to be extremely useful in the diagnosis of electronic component failures, particularly when the components are contained in sealed or encapsulated assemblies. An epoxy-encapsulated NTC thermistor and an epitaxial silicon P-N junction photodetector are examples of discrete devices in which the cause of failure was correctly hypothesized directly from a radiographic image. Subsequent destructive physical examinations confirmed the initial hypothesis and established the underlying cause in each case. The problem in a vacuum switch tube which failed to function was apparent in the radiographic image, but the underlying cause was not clear. However, radiography also showed that the position of a flat cable in the assembly could contribute to failure, an observation which resulted in a change in manufacturing procedure. In each of these instances, microradiography played a key role in decisions concerning the root cause of failure, product viability, and corrective action. 15 refs., 10 figs.

  1. Inductively-coupled plasmas in pure O2: measurements of densities of O atoms, electrons and vibrationally excited Omolecules

    NASA Astrophysics Data System (ADS)

    Foucher, Mickaël; Carbone, Emile; Booth, Jean-Paul; Chabert, Pascal; LPP-Plasmas froids Team

    2014-10-01

    Inductively-coupled plasmas containing O2 (pure or mixtures) are widely used in materials processing. Various simulations have been developed but experimental validation is still sparse. We present here a comprehensive data set for O2 plasmas over a wide range of pressure and RF power to address this need. The plasma is excited with a 4-turn planar coil through a dielectric window at 13.56 MHz in an anodized aluminium reactor. The electron density was measured with a microwave resonator hairpin probe. It increases continuously with RF power, but with pressure it passes through a broad maximum around 40 mTorr. Ground-state O atom densities were determined using Two-Photon Absorption Laser-Induced Fluorescence combined with absolute calibration using Xe TALIF. The atom density increases with gas pressure, but with RF power it first increases but progressively saturates tot about 20% of the initial (no plasma) gas density. A novel high-sensitivity ultra-broad-band absorption spectroscopy setup allowed O2 molecules to be detected in high vibrational states (up to v = 18) via the Schumann-Runge bands. Molecular Ovibrational temperatures up to 12,000 K were observed, whereas the rotational temperature did not exceed 500 K. This indicates that electron-impact pumping of vibrational levels is important, whereas V-T transfer is slow. These processes must be included to accurately model the O2 plasma system.

  2. 3D ELECTRON DENSITY DISTRIBUTIONS IN THE SOLAR CORONA DURING SOLAR MINIMA: ASSESSMENT FOR MORE REALISTIC SOLAR WIND MODELING

    SciTech Connect

    Patoul, Judith de; Foullon, Claire; Riley, Pete E-mail: c.foullon@exeter.ac.uk

    2015-11-20

    Knowledge of the electron density distribution in the solar corona put constraints on the magnetic field configurations for coronal modeling and on initial conditions for solar wind modeling. We work with polarized SOHO/LASCO-C2 images from the last two recent minima of solar activity (1996–1997 and 2008–2010), devoid of coronal mass ejections. The goals are to derive the 4D electron density distributions in the corona by applying a newly developed time-dependent tomographic reconstruction method and to compare the results between the two solar minima and with two magnetohydrodynamic models. First, we confirm that the values of the density distribution in thermodynamic models are more realistic than in polytropic ones. The tomography provides more accurate distributions in the polar regions, and we find that the density in tomographic and thermodynamic solutions varies with the solar cycle in both polar and equatorial regions. Second, we find that the highest-density structures do not always correspond to the predicted large-scale heliospheric current sheet or its helmet streamer but can follow the locations of pseudo-streamers. We deduce that tomography offers reliable density distributions in the corona, reproducing the slow time evolution of coronal structures, without prior knowledge of the coronal magnetic field over a full rotation. Finally, we suggest that the highest-density structures show a differential rotation well above the surface depending on how they are magnetically connected to the surface. Such valuable information on the rotation of large-scale structures could help to connect the sources of the solar wind to their in situ counterparts in future missions such as Solar Orbiter and Solar Probe Plus.

  3. 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

  4. 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

  5. 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

  6. 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.

  7. A new Langmuir probe concept for rapid sampling of space plasma electron density

    NASA Astrophysics Data System (ADS)

    Jacobsen, K. S.; Pedersen, A.; Moen, J. I.; Bekkeng, T. A.

    2010-08-01

    In this paper we describe a new Langmuir probe concept that was invented for the in situ investigation of HF radar backscatter irregularities, with the capability to measure absolute electron density at a resolution sufficient to resolve the finest conceivable structure in an ionospheric plasma. The instrument consists of two or more fixed-bias cylindrical Langmuir probes whose radius is small compared to the Debye length. With this configuration, it is possible to acquire absolute electron density measurements independent of electron temperature and rocket/satellite potential. The system was flown on the ICI-2 sounding rocket to investigate the plasma irregularities which cause HF backscatter. It had a sampling rate of more than 5 kHz and successfully measured structures down to the scale of one electron gyro radius. The system can easily be adapted for any ionospheric rocket or satellite, and provides high-quality measurements of electron density at any desired resolution.

  8. 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

  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 PAGES

    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. 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.

  12. Automated Determination of Electron Density from Electric Field Measurements on the Van Allen Probes Spacecraft

    NASA Astrophysics Data System (ADS)

    Zhelavskaya, I. S.; Spasojevic, M.; Shprits, Y.

    2015-12-01

    In this study we present an algorithm for automatic inference of the electron number density from plasma wave measurement made onboard NASA's Van Allen Probes mission. It accomplishes this by using feedforward neural networks to automatically infer the upper hybrid resonance frequency, 𝑓𝑢h𝑟, from plasma wave measurement, which is then used to determine 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 detection (Kurth et al. [JGR, 2014]). We describe the design and implementation of the algorithm, as well as the resulting electron number density distribution. Resulting densities are compared with the densities obtained by Kurth et al. [JGR, 2014] and also to the empirical plasmasphere and trough density model of Sheeley et al. [JGR, 2001]. The analysis of the conditions, under which densities obtained by the proposed method differ significantly from the model of Sheeley et al. [JGR, 2001], is presented. Finally, we discuss the dependence of the electron number density on magnetic activity (Kp) and magnetic local time.

  13. Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

    PubMed

    Putz, Mihai V

    2009-11-10

    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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. Density matrix description of laser-induced hot electron mediated photodesorption of NO from Pt(111)

    NASA Astrophysics Data System (ADS)

    Saalfrank, Peter; Baer, Roi; Kosloff, Ronnie

    1994-12-01

    Based on the numerical solution of the Liouville-von Neumann equation for dissipative systems, the photodesorption dynamics of NO/Pt(111) are studied. Dissipative terms are used to describe the quenching of electronically excited states on the metal, electronic dephasing and the indirect (hot-electron mediated) excitation processes in the DIMET and DIET limits. Norm and energy flow, desorption probabilities and density time-of-flight spectra are computed.

  2. 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.

  3. 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.

  4. Empirical models of the electron temperature and density in the nightside Venus ionosphere

    NASA Technical Reports Server (NTRS)

    Brace, L. H.; Theis, R. F.; Niemann, H. B.; Mayr, H. G.; Hoegy, W. R.; Nagy, A. F.

    1979-01-01

    Empirical models of the electron temperature and density of the late afternoon and nightside Venus ionosphere based on the Pioneer Venus measurements are presented. They describe the ionosphere conditions near 18 deg latitude between 150 and 700 km altitude for solar zenith angles of 80 to 180 deg, with a 10-fold decrease beyond 90 deg and a gradual decrease between 120 and 180 deg. The nightside electron density profile, the ion transport process, and electron precipitation are discussed. The high nocturnal temperatures and the well defined nightside ionopause suggest that energetic processes occur across the top of the entire nightside ionosphere, maintaining elevated temperatures.

  5. 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.

  6. 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

  7. 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.

  8. Magnetic field-aligned electrons escaping from plasma density minima in the cusp

    NASA Astrophysics Data System (ADS)

    Pedersen, A.; Lybekk, B.; Haaland, S.; Svenes, K.; Dandouras, I.; Fazakerley, A. N.

    2012-04-01

    On Cluster the plasma density in very tenuous plasmas can be estimated based on spacecraft potential measurements. This has made it possible to detect plasma density minima of 0.01-0.1 cm-3 in the cusp poleward of the main precipitation of electrons and ions. Electron data from PEACE show that some of these minima have magnetic field-aligned outflow of electrons with energies of several hundred eV. Ion data from CIS will be used to look for possible related ion field-aligned flow. In this study the locations and the extents of plasma density minima, with electron outflow, will be determined for the northern and the southern cusp. Information about extent across the magnetic field can be obtained by using data from all four Cluster satellites, and electric field data can be used to detect plasma drift and wave activity. Possible connections to solar wind conditions and magnetosphere disturbance level will be presented

  9. Exploring electron pair behaviour in chemical bonds using the extracule density.

    PubMed

    Proud, Adam J; Mackenzie, Dalton E C K; Pearson, Jason K

    2015-08-21

    We explore explicit electron pair behaviour within the chemical bond (and lone pairs) by calculating the probability distribution for the center-of-mass (extracule) of an electron pair described by single localized orbitals. Using Edmiston-Ruedenberg localized orbitals in a series of 61 chemical systems, we demonstrate the utility of the extracule density as an interpretive tool in chemistry. By accessing localized regions of chemical space we simplify the interpretation of the extracule density and afford a quantum mechanical interpretation of "chemically intuitive" features of electronic structure. Specifically, we describe the localized effects on chemical bonds due to changes in electronegativities of bonded neighbours, bond strain, and non-covalent interactions. We show that the extracule density offers unique insight into electronic structure and allows one to readily quantify the effects of changing the chemical environment.

  10. Quantum electronic stress: density-functional-theory formulation and physical manifestation.

    PubMed

    Hu, Hao; Liu, Miao; Wang, Z F; Zhu, Junyi; Wu, Dangxin; Ding, Hepeng; Liu, Zheng; Liu, Feng

    2012-08-01

    The concept of quantum electronic stress (QES) is introduced and formulated within density functional theory to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain. A formal expression of QES (σ(QE)) is derived in relation to deformation potential of electronic states (Ξ) and variation of electron density (Δn), σ(QE) = ΞΔn as a quantum analog of classical Hooke's law. Two distinct QES manifestations are demonstrated quantitatively by density functional theory calculations: (1) in the form of bulk stress induced by charge carriers and (2) in the form of surface stress induced by quantum confinement. Implications of QES in some physical phenomena are discussed to underlie its importance.

  11. 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.

  12. Reduction of electron density in the night-time lower ionosphere in response to a thunderstorm

    NASA Astrophysics Data System (ADS)

    Shao, Xuan-Min; Lay, Erin H.; Jacobson, Abram R.

    2013-01-01

    Tropospheric thunderstorms have been reported to disturb the lower ionosphere, at altitudes of 65-90km, by convective atmospheric gravity waves and by electric field changes produced by lightning discharges. Theoretical simulations suggest that lightning electric fields enhance electron attachment to O2 and reduce electron density in the lower ionosphere. Owing to the low electron density in the lower ionosphere, active probing of its electron distribution is difficult, and the various perturbative effects are poorly understood. However, it is now possible to probe the lower ionosphere in a spatially and temporally resolved manner by using remotely detected time waveforms of lightning radio signals. Here we report such observations of the night-time ionosphere above a small thunderstorm. We find that electron density in the lower ionosphere decreased in response to lightning discharges. The extent of the reduction is closely related in time and space to the rate of lightning discharges, supporting the idea that the enhanced electron attachment is responsible for the reduction. We conclude that ionospheric electron density variations corresponding to lightning discharges should be considered in future simulations of the ionosphere and the initiation of sprite discharges.

  13. Attosecond pumping of nonstationary electronic states of LiH: Charge shake-up and electron density distortion

    SciTech Connect

    Remacle, F.; Levine, R. D.

    2011-01-15

    Electronic reorganization during and after excitation by an intense ultrashort pulse is computed for LiH in a many-electron multireference time-dependent approach at a fixed nuclear geometry. The electronic dipole moment is used to probe the temporal response of the charge density. Above a field-strength threshold, there is an extensive Stark shifting and Rabi broadening of levels with corresponding distortion of the charge distribution whose response at strong fields is neither adiabatic nor diabatic. A nonresonant IR pulse is more effective in inducing charge shake-up during the pulse.

  14. Accurate Monte Carlo simulations on FCC and HCP Lennard-Jones solids at very low temperatures and high reduced densities up to 1.30.

    PubMed

    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.

  15. 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.

  16. 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).

  17. Topology of magnetic-field induced electron current density in the cubane molecule.

    PubMed

    Pelloni, Stefano; Lazzeretti, Paolo

    2008-05-21

    A spatial model of the electronic current density induced in the cubane molecule by applying an external magnetic-field has been constructed employing quantum mechanical methods at the Hartree-Fock level of accuracy. The topological features of the current density vector field are described via a stagnation graph that shows the isolated points and the lines at which the current vanishes. Shielding density maps based on the differential Biot-Savart law, along with a collection of current density maps, explain magnetic shielding at hydrogen and carbon nuclei, and virtual shielding at ring and cage centers. PMID:18500863

  18. Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical

    PubMed Central

    Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina

    2015-01-01

    The CCSD(T) model coupled with extrapolation to the complete basis-set limit and additive approaches represents the “golden standard” for the structural and spectroscopic characterization of building blocks of biomolecules and nanosystems. However, when open-shell systems are considered, additional problems related to both specific computational difficulties and the need of obtaining spin-dependent properties appear. In this contribution, we present a comprehensive study of the molecular structure and spectroscopic (IR, Raman, EPR) properties of the phenyl radical with the aim of validating an accurate computational protocol able to deal with conjugated open-shell species. We succeeded in obtaining reliable and accurate results, thus confirming and, partly, extending the available experimental data. The main issue to be pointed out is the need of going beyond the CCSD(T) level by including a full treatment of triple excitations in order to fulfil the accuracy requirements. On the other hand, the reliability of density functional theory in properly treating open-shell systems has been further confirmed. PMID:23802956

  19. 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.

  20. Electron inelastic mean free path theory and density functional theory resolving discrepancies for low-energy electrons in copper.

    PubMed

    Chantler, C T; Bourke, J D

    2014-02-01

    We develop the many-pole dielectric theory of UV plasmon interactions and electron energy losses, and couple our advances with recent developments of Kohn-Sham density functional theory to address observed discrepancies between high-precision measurements and tabulated data for electron inelastic mean free paths (IMFPs). Recent publications have demonstrated that a five standard error difference exists between longstanding theoretical calculations and measurements of electron IMFPs for elemental solids at energies below 120 eV, a critical region for analysis of electron energy loss spectroscopy (EELS), X-ray absorption spectroscopy (XAS), and related technologies. Our implementation of improved optical loss spectra and a physical treatment of second-order excitation lifetimes resolves this problem in copper for the first time for energies in excess of 80 eV and substantially improves agreement for lower energy electrons.

  1. 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.

  2. 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.

  3. Active measurements of the thermal electron density and temperature from the Mercury Magnetospheric Orbiter of the BepiColombo mission

    NASA Astrophysics Data System (ADS)

    Trotignon, J. G.; Beghin, C.; Matsumoto, H.; Kojima, H.; Hashimoto, K.; Blomberg, L.; Lebreton, J. P.; Masson, A.; Hamelin, M.; Pottelette, R.

    The thermal component of the Mercury's electron population remains to be investigated. It is one of the scientific objectives of the Plasma Wave Investigation, PWI, consortium to determine its influence on the formation and dynamics of the planetary magnetosphere as a function of the solar activity. The Active Measurement of Mercury's Plasma, AM2P, experiment has therefore been proposed as part of the PWI to measure the density and temperature of the thermal electron population all along the Mercury Magnetospheric Orbiter of the BepiColombo mission. These two aeronomical parameters shall be deduced from the measurements of the self- and mutual-impedances of the MEFISTO (Mercury Electric Field In Situ TOol) double-sphere antenna in a frequency range comprising the expected plasma frequency. The purpose of the current presentation is: 1) to set the AM2P scientific objectives, 2) to give the principle of measurements, 3) to describe the electronics device, and 4) to show the ability of the AM2P to make reliable and accurate measurements of the thermal plasma density and temperature in the Hermean magnetosphere, as well as in the solar wind at 0.31-0.47 AU from the Sun. The latter point has been established from analytical and numerical simulations.

  4. Active measurement of the thermal electron density and temperature on the Mercury Magnetospheric Orbiter of the BepiColombo mission

    NASA Astrophysics Data System (ADS)

    Trotignon, J. G.; Béghin, C.; Lagoutte, D.; Michau, J. L.; Matsumoto, H.; Kojima, H.; Hashimoto, K.; Kasaba, Y.; Blomberg, L. G.; Lebreton, J. P.; Masson, A.; Hamelin, M.; Pottelette, R.

    2006-01-01

    The thermal component of Mercury's electron population has never been measured. One scientific objective of the Plasma Wave Investigation consortium, PWI, is to determine the influence of the thermal plasma upon the formation and dynamics of the planetary magnetosphere, as a function of solar activity. The Active Measurement of Mercury's Plasma experiment, AM 2P, has been proposed as part of PWI, to monitor the density and temperature of the thermal electron population, during the whole mission of the Mercury Magnetospheric Orbiter of BepiColombo. These two physical parameters will be deduced from the measurements of the self- and mutual-impedances of the MEFISTO (Mercury Electric Field In Situ TOol) double-sphere antenna, in a frequency range comprising the expected plasma frequency. The in situ measurement of the antenna impedance is also essential for calibrating the electric antenna which measures the natural waves; it will allow, in particular, the effective length of the antenna to be calculated as a function of frequency and plasma conditions. The purpose of this paper is to define the scientific objectives of AM 2P, to explain the principle of the measurement, to describe the electronic device, and to show the ability of AM 2P to make reliable and accurate measurements of the thermal plasma density and temperature in the Hermean magnetosphere, as well as in the solar wind at heliocentric distances of 0.31-0.47 AU. The potential performance of this instrument has been evaluated using both an analytical approach and numerical simulations.

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite.

    PubMed

    Zalazar, M Fernanda; Peruchena, Nélida M

    2007-08-16

    In the present work, the distribution of the electronic charge density in the ethene protonation reaction by a zeolite acid site is studied within the framework of the density functional theory and the atoms in molecules (AIM) theory. The key electronic effects such as topological distribution of the charge density involved in the reaction are presented and discussed. The results are obtained at B3LYP/6-31G(**) level theory. Attention is focused on topological parameters such as electron density, its Laplacian, kinetic energy density, potential energy density, and electronic energy density at the bond critical points (BCP) in all bonds involved in the interaction zone, in the reactants, pi-complex, transition state, and alkoxy product. In addition, the topological atomic properties are determined on the selected atoms in the course of the reaction (average electron population, N(Omega), atomic net charge, q(Omega), atomic energy, E(Omega), atomic volume, v(Omega), and first moment of the atomic charge distribution, M(Omega)) and their changes are analyzed exhaustively. The topological study clearly shows that the ethene interaction with the acid site of the zeolite cluster, T5-OH, in the ethene adsorbed, is dominated by a strong O-H...pi interaction with some degree of covalence. AIM analysis based on DFT calculation for the transition state (TS) shows that the hydrogen atom from the acid site in the zeolitic fragment is connected to the carbon atom by a covalent bond with some contribution of electrostatic interaction and to the oxygen atom by closed shell interaction with some contribution of covalent character. The C-O bond formed in the alkoxy product can be defined as a weaker shared interaction. Our results show that in the transition state, the dominant interactions are partially electrostatic and partially covalent in nature, in which the covalent contribution increases as the concentration and accumulation of the charge density along the bond path between

  10. 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.

  11. 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.

  12. 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.

  13. Results of Ionospheric Heating Experiments Involving an Enhancement in Electron Density in the High Latitude Ionosphere

    NASA Astrophysics Data System (ADS)

    Wu, Jun; Wu, Jian; Xu, Zhengwen

    2016-09-01

    Observations are presented of the phenomenon of the enhancement in electron density and temperature that is caused by a powerful pump wave at a frequency near the fifth gyrofrequency. The observations show that the apparent enhancement in electron density extending over a wide altitude range and the enhancement in electron temperature around the reflection altitude occur as a function of pump frequency. Additionally, the plasma line spectra show unusual behavior as a function of pump frequency. In conclusion, the upper hybrid wave resonance excited by the pump wave plays a dominating role and leads to the enhancement in electron temperature at the upper hybrid altitude. The phenomenon of apparent enhancement in electron density does not correspond to the true enhancement in electron density, this may be due to some mechanism that preferentially involves the plasma transport process and leads to the strong backscatter of radar wave along the magnetic line, which remains to be determined. supported by National Natural Science Foundation of China (No. 40831062)

  14. Density matrix treatment of non-adiabatic photoinduced electron transfer at a semiconductor surface.

    PubMed

    Micha, David A

    2012-12-14

    Photoinduced electron transfer at a nanostructured surface leads to localized transitions and involves three different types of non-adiabatic couplings: vertical electronic transitions induced by light absorption emission, coupling of electronic states by the momentum of atomic motions, and their coupling due to interactions with electronic density fluctuations and vibrational motions in the substrate. These phenomena are described in a unified way by a reduced density matrix (RDM) satisfying an equation of motion that contains dissipative rates. The RDM treatment is used here to distinguish non-adiabatic phenomena that are localized from those due to interaction with a medium. The fast decay of localized state populations due to electronic density fluctuations in the medium has been treated within the Lindblad formulation of rates. The formulation is developed introducing vibronic states constructed from electron orbitals available from density functional calculations, and from vibrational states describing local atomic displacements. Related ab initio molecular dynamics calculations have provided diabatic momentum couplings between excited electronic states. This has been done in detail for an indirect photoexcitation mechanism of the surface Ag(3)Si(111):H, which leads to long lasting electronic charge separation. The resulting coupled density matrix equations are solved numerically to obtain the population of the final charge-separated state as it changes over time, for several values of the diabatic momentum coupling. New insight and unexpected results are presented here which can be understood in terms of photoinduced non-adiabatic transitions involving many vibronic states. It is found that the population of long lasting charge separation states is larger for smaller momentum coupling, and that their population grows faster for smaller coupling.

  15. Direct electron density modulation of surface plasmons with a scanning electron microscope

    NASA Astrophysics Data System (ADS)

    Saito, Yuika; Fujita, Katsumasa

    2015-01-01

    The optical properties of localized surface plasmon resonance (LSPR) were modulated by direct electron injection using scanning electron microscopy (SEM). The predictions of electromagnetic theory for LSPR on charged metal nanoparticles were experimentally verified using a novel microscopic system. Extinction spectra were obtained for gold nanostructures that were under intense electron irradiation using an SEM system equipped with an optical microscope. High-frequency shifts of LSPR were observed for a single gold nanosphere, nanodimer, and nanorod, and the amount of the shifts was explained with respect to their symmetry.

  16. Comparison of the Ionospheric Electron Density Profiles Obtained by COSMIC Radio Occultation with Ground-based Measurements

    NASA Astrophysics Data System (ADS)

    Zakharenkova, I.; Shagimuratov, I.; Krankowski, A.

    2009-04-01

    The Radio Occultation technique using GPS signals has been proven to be a promising technique to retrieve accurate profiles of the ionospheric electron density with high vertical resolution on a global scale. Formosat-3/COSMIC (Constellation Observing System for Meteorology, Ionosphere and Climate) is a joint scientific mission between Taiwan and the U.S.A. The mission placed six small micro-satellites into six different orbits at 700~800 kilometer above the earth surface. Each microsatellite has a GPS Occultation Experiment payload to operate the ionospheric radio occultation (RO). With the ability of performing both rising and setting occultation, Formosat-3/COSMIC has been producing about 2000 profiles of the ionospheric electron density per day - much more than ever before. In the given paper we used the ionograms recorded by European ionosonde stations for the cases of winter and summer solstices and time of quiet and geomagnetically disturbed days in March 2008 and compare these ground measured data with the GPS COSMIC radio occultation ionospheric profiles. This result is important to validate the reliability of the COSMIC ionospheric observations using the radio occultation technique. The comparison of RO data with measurements provided by European ionosondes (Pruhonice, Iuliusruh, Ebre, Rome) indicates that usually COSMIC RO profiles are in a good agreement with ionosonde's profiles both in the F2 layer peak electron density (NmF2) and the bottom side part of the profiles. The coincidence of profiles is better in the cases when projection of the ray path of tangent points is closer to the ionosonde location. But it is necessary to mention that practically for all analyzed cases there are observed the understated values of electron density in the topside part of the ionosonde's profiles in compare with RO profiles. As the topside ionosonde profile is obtained by fitting a model to the peak electron density value, the COSMIC radio occultation measurements

  17. Temporal evolution of electron density and temperature in capillary discharge plasmas

    SciTech Connect

    Oh, Seong Y.; Kang, Hoonsoo; Uhm, Han S.; Lee, In W.; Suk, Hyyong

    2010-05-15

    Time-resolved spectroscopic measurements of a capillary discharge plasma of helium gas were carried out to obtain detailed information about dynamics of the discharge plasma column, where the fast plasma dynamics is determined by the electron density and temperature. Our measurements show that the electron density of the capillary plasma column increases sharply after gas breakdown and reaches its peak of the order of 10{sup 18} cm{sup -3} within less than 100 ns, and then it decreases as time goes by. The result indicates that a peak electron density of 2.3x10{sup 18} cm{sup -3} occurs about 65 ns after formation of the discharge current, which is ideal for laser wakefield acceleration experiments reported by Karsch et al. [New J. Phys. 9, 415 (2007)].

  18. 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.

  19. High-quality electron beams generation in a linear upramp density target

    NASA Astrophysics Data System (ADS)

    Yu, Q.; Kong, Q.; Gu, Y. J.; Li, X. F.; Huang, S.; Kawata, S.

    2015-05-01

    A key issue of laser-plasma accelerator is to improve the accelerated electrons qualities. Here, we present a regime based on controlling bubble velocity, which allows us to obtain a high-quality electron bunch having both a high energy (multi-GeV) and an ultra-low energy spread (0.3%), while retaining an ultra-low emittance (0.05 \\text{mm}\\cdot \\text {mrad}) and an high charge (52 \\text{pC}/μ \\text{m}) at the same time. As an electron bubble propagating in inhomogenous plasma, its velocity will change with the local plasma density. The achievement of this scheme is ascribed to the bubble velocity first above, then below the light speed by tailoring longitudinal plasma density to be a linear upramp. We also specify the range of the parameters in which the regime can be realized in a linear density upramp.

  20. 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.

  1. Density distribution of high energy electrons in pulsed corona discharge of NO+N 2 mixture

    NASA Astrophysics Data System (ADS)

    Wang, Wenchun; Liu, Feng; Zhang, Jialiang; Wang, Younian

    2003-12-01

    Emission spectroscopy of the high-voltage pulsed positive corona discharge in a line-cylinder reactor is used to investigate the high-energy electron density distribution in the discharge gap. The relative overall emission intensity spatial distribution profile of the A 2Σ +→X 2Π transition of NO is successfully recorded against a severe electromagnetic pulse interference coming from the corona discharge at one atmosphere. The spectroscopic investigation shows that the high-energy electron density in the discharge has a nonlinearly decline in the radial distribution. When varying the discharge voltage, the absolute emission intensity of NO is different but the radial distribution profile is similar. If an oxygen flow was introduced into the discharge reactor, the emission intensity of NO decreases tremendously and, therefore, the high-energy electron density decreases reasonably.

  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. 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.

  4. 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.

  5. 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.

  6. Analysis of line integrated electron density using plasma position data on Korea Superconducting Tokamak Advanced Research

    SciTech Connect

    Nam, Y. U.; Chung, J.

    2010-10-15

    A 280 GHz single-channel horizontal millimeter-wave interferometer system has been installed for plasma electron density measurements on the Korea Superconducting Tokamak Advanced Research (KSTAR) device. This system has a triangular beam path that does not pass through the plasma axis due to geometrical constraints in the superconducting tokamak. The term line density on KSTAR has a different meaning from the line density of other tokamaks. To estimate the peak density and the mean density from the measured line density, information on the position of the plasma is needed. The information has been calculated from tangentially viewed visible images using the toroidal symmetry of the plasma. Interface definition language routines have been developed for this purpose. The calculated plasma position data correspond well to calculation results from magnetic analysis. With the position data and an estimated plasma profile, the peak density and the mean density have been obtained from the line density. From these results, changes of plasma density themselves can be separated from effects of the plasma movements, so they can give valuable information on the plasma status.

  7. Electron density of local interstellar medium, based on the Voyager heliospheric-shock observations

    SciTech Connect

    Baranov, V.B.

    1986-10-01

    Some implications of a model for the solar wind-local-interstellar-medium (LISM) interaction, comprising a bow shock and a heliospheric shock with a contact interface in between, are compared against the Voyager probe data. A fit can be achieved if the LISM electron density is somewhat higher than indicated by pulsar dispersion measurements. The theory is compatible with the hydrogen densities inferred from Copernicus and from the scattering solar L-alpha radiation. 14 references.

  8. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    PubMed

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  9. Variational image decomposition for estimation of fringe orientation and density from electronic speckle pattern interferometry fringe patterns with greatly variable density

    NASA Astrophysics Data System (ADS)

    Chen, Xia; Tang, Chen; Li, Biyuan; Su, Yonggang

    2016-11-01

    Fringe orientation and density are important properties of fringes. The estimation of fringe orientation and density from electronic speckle pattern interferometry (ESPI) fringe patterns with greatly variable density is still a challenging problem faced in this area. We propose an effective method based on variational image decomposition to estimate fringe orientation and density simultaneously. The BL - Hilbert model is proposed to successfully decompose an ESPI fringe pattern with greatly variable density into two images: one only includes low density fringes and the other high density fringes. The density of the two decomposed images are uniform. We estimate the orientation and density of the two decomposed images by existing methods. The whole fringe orientation and density can be obtained by combining the corresponding results of the two decomposed images. We evaluate the performance of our method via application to the computer-simulated and experimentally obtained ESPI fringe patterns with greatly variable density and comparison with the widely used three methods.

  10. Electron Charge and Current Densities, the Geometrie Phase and Cellular Automata

    NASA Astrophysics Data System (ADS)

    Sukumar, N.; Deb, B. M.; Singh, Harjinder

    1993-02-01

    Some consequences of the quantum fluid dynamics formulation are discussed for excited states of atoms and molecules and for time-dependent processes. It is shown that the conservation of electronic current density j(r) allows us to manufacture a gauge potential for each excited state of an atom, molecule or atom in a molecule. This potential gives rise to a tube of magnetic flux carried around by the many-electron system. In time-dependent situations, the evolution of the electronic density distribution can be followed with simple, site-dependent cellular automaton (CA) rules. The CA consists of a lattice of sites, each with a finite set of possible values, here representing finite localized elements of electronic charge and current density (since the charge density r no longer suffices to fully characterize a time-dependent system, it needs to be supplemented with information about the current density j).Our numerical results are presented elsewhere and further development is in progress.

  11. 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.

  12. Inference of equatorial field-line-integrated electron density values using whistlers

    NASA Technical Reports Server (NTRS)

    Anderson, D. N.; Kintner, P. M.; Kelley, M. C.

    1985-01-01

    The nighttime electron density integrated along a magnetic field line at very small L-values (about 1.06) is inferred by comparing whistler dispersions, measured from a sounding rocket, with model ionospheric calculations. At a local time of 0500 LT, the electron density in the F-layer valley was found to be about 1000 per cu cm. It is suggested that this technique can be applied to earlier times in the local evening to determine ionospheric conditions which benefit the growth of low-latitude plasma instabilities.

  13. 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.

  14. 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.

  15. 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.

  16. The absorption jump factor of effective atomic number and electronic density for some barium compounds

    NASA Astrophysics Data System (ADS)

    Polat, Recep; Yalçın, Zeynel; İçelli, Orhan

    2011-02-01

    Some photonic energy absorption parameters such as the mass attenuation coefficient μt, the molecular σM, atomic σA, the electronic cross-sections σE, the effective atomic number Zeff and the electron density NE have been calculated and measured. We have gained the terms jump factor of effective atomic number JZeff and jump factor of electronic density JNE to literature with the help of these fundamental parameters. Also, we want to obtain both XAFS effect and the applicability of mixture rule. The most interesting finding in this study is that the trend of the total molecular, atomic and electronic cross-sections is getting beyond the measure by the absorption edge and these cross-sections are affected in the region of absorption edge. The obtained results have been compared with some other theoretical values given earlier.

  17. 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.

  18. Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

    SciTech Connect

    Guido, Ciro A. Cortona, Pietro; Adamo, Carlo

    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.

  19. 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.

  20. Monte Carlo modeling of electron density in hypersonic rarefied gas flows

    NASA Astrophysics Data System (ADS)

    Fan, Jin; Zhang, Yuhuai; Jiang, Jianzheng

    2014-12-01

    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.

  1. Highly collimated monoenergetic target-surface electron acceleration in near-critical-density plasmas

    NASA Astrophysics Data System (ADS)

    Mao, J. Y.; Chen, L. M.; Huang, K.; Ma, Y.; Zhao, J. R.; Li, D. Z.; Yan, W. C.; Ma, J. L.; Aeschlimann, M.; Wei, Z. Y.; Zhang, J.

    2015-03-01

    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.

  2. 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.

  3. 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.

  4. Transfer and reconstruction of the density matrix in off-axis electron holography.

    PubMed

    Röder, Falk; Lubk, Axel

    2014-11-01

    The reduced density matrix completely describes the quantum state of an electron scattered by an object in transmission electron microscopy. However, the detection process restricts access to the diagonal elements only. The off-diagonal elements, determining the coherence of the scattered electron, may be obtained from electron holography. In order to extract the influence of the object from the off-diagonals, however, a rigorous consideration of the electron microscope influences like aberrations of the objective lens and the Möllenstedt biprism in the presence of partial coherence is required. Here, we derive a holographic transfer theory based on the generalization of the transmission cross-coefficient including all known holographic phenomena. We furthermore apply a particular simplification of the theory to the experimental analysis of aloof beam electrons scattered by plane silicon surfaces.

  5. 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.

  6. 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

  7. 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.

  8. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probea)

    NASA Astrophysics Data System (ADS)

    Chen, Y. H.; Yang, X. Y.; Lin, C.; Wang, L.; Xu, M.; Wang, X. G.; Xiao, C. J.

    2014-11-01

    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.

  9. 2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe.

    PubMed

    Chen, Y H; Yang, X Y; Lin, C; Wang, L; Xu, M; Wang, X G; Xiao, C J

    2014-11-01

    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. 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.

  11. 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.

  12. 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.

  13. 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.

  14. SOLAR WIND DENSITY TURBULENCE AND SOLAR FLARE ELECTRON TRANSPORT FROM THE SUN TO THE EARTH

    SciTech Connect

    Reid, Hamish A. S.; Kontar, Eduard P. E-mail: eduard@astro.gla.ac.u

    2010-09-20

    Solar flare accelerated electron beams propagating away from the Sun can interact with the turbulent interplanetary media, producing plasma waves and Type III radio emission. These electron beams are detected near the Earth with a double power-law energy spectrum. We simulate electron beam propagation from the Sun to the Earth in the weak turbulent regime taking into account the self-consistent generation of plasma waves and subsequent wave interaction with density fluctuations from low-frequency MHD turbulence. The rate at which plasma waves are induced by an unstable electron beam is reduced by background density fluctuations, most acutely when fluctuations have large amplitudes or small wavelengths. This suppression of plasma waves alters the wave distribution which changes the electron beam transport. Assuming a 5/3 Kolmogorov-type power-density spectrum of fluctuations often observed near the Earth, we investigate the corresponding energy spectrum of the electron beam after it has propagated 1 AU. We find a direct correlation between the spectrum of the double power-law below the break energy and the turbulent intensity of the background plasma. For an initial spectral index of 3.5, we find a range of spectra below the break energy between 1.6 and 2.1, with higher levels of turbulence corresponding to higher spectral indices.

  15. 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.

  16. One-electron reduced density matrices of strongly correlated harmonium atoms.

    PubMed

    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(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(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.

  17. Electronic quasiparticles in the quantum dimer model: Density matrix renormalization group results

    NASA Astrophysics Data System (ADS)

    Lee, Junhyun; Sachdev, Subir; White, Steven R.

    2016-09-01

    We study a recently proposed quantum dimer model for the pseudogap metal state of the cuprates. The model contains bosonic dimers, representing a spin-singlet valence bond between a pair of electrons, and fermionic dimers, representing a quasiparticle with spin-1/2 and charge +e . By density matrix renormalization group calculations on a long but finite cylinder, we obtain the ground-state density distribution of the fermionic dimers for a number of different total densities. From the Friedel oscillations at open boundaries, we deduce that the Fermi surface consists of small hole pockets near (π /2 ,π /2 ) , and this feature persists up to a doping density of 1/16. We also compute the entanglement entropy and find that it closely matches the sum of the entanglement entropies of a critical boson and a low density of free fermions. Our results support the existence of a fractionalized Fermi liquid in this model.

  18. Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement

    SciTech Connect

    Akbari, Ali; Rubio, Angel; March, Norman H.

    2007-09-15

    The detailed nature of the correlated first-order density matrix for the model atoms in the title for arbitrary interparticle interaction u(r{sub 12}) is studied. One representation with contracted information is first explored by constructing the momentum density {rho}(p) in terms of the wave function of the relative motion, say {psi}{sub R}(r{sub 12}), which naturally depends on the choice of u(r{sub 12}). For u(r{sub 12})=e{sup 2}/r{sub 12}, the so-called Hookean atom, and for the inverse square law u(r{sub 12})={lambda}/r{sub 12}{sup 2}, plots are presented of the above density {rho}(p) in momentum space. The correlated kinetic energy is recovered from averaging p{sup 2}/2m, m denoting the electron mass, with respect to {rho}(p). The second method developed is in coordinate space and expands the density matrix {gamma}(r{sub 1},r{sub 2}) in Legendre polynomials, using relative coordinate r{sub 1}-r{sub 2}, center-of-mass coordinate (r{sub 1}+r{sub 2})/2 and the angle, {theta} say, between these two vectors. For the Moshinsky atom in which u(r{sub 12})=(1/2)kr{sub 12}{sup 2} only the s term (l=0) contributes to the Legendre polynomial expansion. The specific example we present of the inverse square law model is shown to be characterized by the low-order terms (s+d) of the Legendre expansion. The Wigner function is finally calculated analytically for both Moshinsky and inverse square law models.

  19. Momentum density and spatial form of correlated density matrix in model two-electron atoms with harmonic confinement

    NASA Astrophysics Data System (ADS)

    Akbari, Ali; March, Norman H.; Rubio, Angel

    2007-09-01

    The detailed nature of the correlated first-order density matrix for the model atoms in the title for arbitrary interparticle interaction u(r12) is studied. One representation with contracted information is first explored by constructing the momentum density ρ(p) in terms of the wave function of the relative motion, say ΨR(r12) , which naturally depends on the choice of u(r12) . For u(r12)=e2/r12 , the so-called Hookean atom, and for the inverse square law u(r12)=λ/r122 , plots are presented of the above density ρ(p) in momentum space. The correlated kinetic energy is recovered from averaging p2/2m , m denoting the electron mass, with respect to ρ(p) . The second method developed is in coordinate space and expands the density matrix γ(r1,r2) in Legendre polynomials, using relative coordinate r1-r2 , center-of-mass coordinate (r1+r2)/2 and the angle, θ say, between these two vectors. For the Moshinsky atom in which u(r12)=(1)/(2)kr122 only the s term (l=0) contributes to the Legendre polynomial expansion. The specific example we present of the inverse square law model is shown to be characterized by the low-order terms (s+d) of the Legendre expansion. The Wigner function is finally calculated analytically for both Moshinsky and inverse square law models.

  20. Estimation of volume densities of hepatocytic peroxisomes in a model fish: catalase conventional immunofluorescence versus cytochemistry for electron microscopy.

    PubMed

    Madureira, Tânia Vieira; Lopes, Célia; Malhão, Fernanda; Rocha, Eduardo

    2015-02-01

    Accurately accessing changes in the intracellular volumes (or numbers) of peroxisomes within a cell can be a lengthy task, because unbiased estimations can be made only by studies conducted under transmission electron microscopy. Yet, such information is often required, namely for correlations with functional data. The optimization and applicability of a fast and new technical proceeding based on catalase immunofluorescence was implemented herein by using primary hepatocytes from brown trout (Salmo trutta f. fario), exposed during 96 h to two distinct treatments (0.1% ethanol and 50 µM of 17α-ethynylestradiol). The time and cost efficiency, together with the results obtained by stereological analyses, specifically directed to the volume densities of peroxisomes, and additionally of the nucleus in relation to the hepatocyte, were compared with the well-established 3,3'-diaminobenzidine cytochemistry for electron microscopy. With the immuno technique it was possible to correctly distinguish punctate peroxisomal profiles, allowing the selection of the marked organelles for quantification. By both methodologies, a significant reduction in the volume density of the peroxisome within the hepatocyte was obtained after an estrogenic input. The most interesting point here was that the volume density ratios were quite correlated between both techniques. Overall, the immunofluorescence protocol for catalase was evidently faster, cheaper and provided reliable quantitative data that discriminated in the same way the compared groups. After this validation study, we recommend the use of catalase immunofluorescence as the first option for rapid screening of changes of the amount of hepatocytic peroxisomes, using their volume density as an indicator.

  1. 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

  2. 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.

  3. The ground state and electronic structure of Gd@C82: A systematic theoretical investigation of first principle density functionals

    NASA Astrophysics Data System (ADS)

    Dai, Xing; Gao, Yang; Xin, Minsi; Wang, Zhigang; Zhou, Ruhong

    2014-12-01

    As a representative lanthanide endohedral metallofullerene, Gd@C82 has attracted a widespread attention among theorists and experimentalists ever since its first synthesis. Through comprehensive comparisons and discussions, as well as references to the latest high precision experiments, we evaluated the performance of different computational methods. Our results showed that the appropriate choice of the exchange-correlation functionals is the decisive factor to accurately predict both geometric and electronic structures for Gd@C82. The electronic structure of the ground state and energy gap between the septet ground state and the nonet low-lying state obtained from pure density functional methods, such as PBE and PW91, are in good agreement with current experiment. Unlike pure functionals, the popularly used hybrid functionals in previous studies, such as B3LYP, could infer the qualitative correct ground state only when small basis set for C atoms is employed. Furthermore, we also highlighted that other geometric structures of Gd@C82 with the Gd staying at different positions are either not stable or with higher energies. This work should provide some useful references for various theoretical methodologies in further density functional studies on Gd@C82 and its derivatives in the future.

  4. 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)

  5. Electronic properties of T graphene-like C-BN sheets: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Majidi, R.

    2015-11-01

    We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

  6. 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.

  7. 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.

  8. 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.

  9. Quantum electrodynamical time-dependent density functional theory for many-electron systems on a lattice

    NASA Astrophysics Data System (ADS)

    Farzanehpour, Mehdi; Tokatly, Ilya; Nano-Bio Spectroscopy Group; ETSF Scientific Development Centre Team

    2015-03-01

    We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic mode, which is equivalent to the single mode spin-boson model or the quantum Rabi model. For this system we prove that the electron-photon wave function is a unique functional of the electronic density and the expectation value of the photonic coordinate, provided the initial state and the density satisfy a set of well defined conditions. Then we generalize the formalism to many interacting electrons on a lattice coupled to multiple photonic modes and prove the general mapping theorem. We also show that for a system evolving from the ground state of a lattice Hamiltonian any density with a continuous second time derivative is locally v-representable. Spanish Ministry of Economy and Competitiveness (Grant No. FIS2013-46159-C3-1-P), Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13), COST Actions CM1204 (XLIC) and MP1306 (EUSpec).

  10. 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.

  11. HF produced ionospheric electron density irregularities diagnosed by UHF radio star scintillations

    SciTech Connect

    Alfred, F.

    1982-01-01

    HF-waves incident on an overdense (HF-frequency < penetration frequency) ionosphere are known to produce large scale electron density irregularities. It is predicted that similar irregularities are formed during underdense HF-modification. The propagation of UHF radio waves originating from radio stars will be affected by such irregularities in the ionosphere. The interest in a scintillation experiment is twofold. One may obtain information on the electron density irregularies and one may learn about the propagation of radio waves through such a perturbed medium. A thin screen (diffractive) theory is derived which allows to draw conclusons on the electron density irregularities from the intensity fluctuations measured on the ground if the phase perturbations are much less than one radian. Since radio stars suitable for scintillation measurements at UHF are very faint an antenna with a large collection area is required. The observations reported in this dissertation were performed with the 300m diameter spherical reflector of the Arecibo Observatory. Successful observations were performed at 430 MHz and at 1400 MHz. Intensity fluctuations at such high frequencies measured with a large antenna suffer severe filtering in the thin phase screen regime. The theory presented in this dissertation includes these filtering effects. Many observations agree with the predictions of that theory. Some observations indicate that refraction effects have to be included to explain the data. HF-induced electron density irregularities were only observed during overdense heating.

  12. Measurements of the Electron Cloud Density in the PEP-II Low Energy Ring

    SciTech Connect

    Byrd, John; De Santis, Stefano; Sonnad, Kiran; Caspers, Fritz; Kroyer, Tom; Krasnykh, Anatoly; Pivi, Mauro

    2008-06-01

    Clouds of low energy electronsin 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 energyelectron 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.

  13. Wormholes in chemical space connecting torus knot and torus link pi-electron density topologies.

    PubMed

    Rzepa, Henry S

    2009-03-01

    Möbius aromaticities can be considered as deriving from cyclic delocalized pi-electron densities rho(r)(pi) which have the topological form of either a two-component torus link or a single-component torus knot. These two topological forms are distinguished by their (non-zero) linking number L(k), which describes how many times the two components of a torus link cross each other or the single component of a torus knot crosses with itself. The special case of Hückel or benzenoid aromaticity is associated with a pi-electron density that takes the form of a two-component torus link for which the linking number is zero. A class of molecule has been identified which here is termed a Janus aromatic, and which bears the characteristics of both a two-component torus link and a single-component torus knot in the topology of the pi-electron density. This is achieved by the formation of one (or more) wormholes or throats in the pi-electron density connecting the two torus forms, which can impart a Janus-like dual personality to the aromaticity of the system. The impact of such wormholes on the overall pi-delocalized aromaticity of such molecules is approximately estimated using a NICS(rcp) index, and subdivides into two types; those where the forms of aromaticity associated with a torus link and a torus knot cooperate and those where they oppose.

  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. 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.

  16. 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.

  17. 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.

  18. Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

    NASA Astrophysics Data System (ADS)

    Tanveer, M.; Ruiz-Díaz, P.; Pastor, G. M.

    2016-09-01

    The electronic and magnetic properties of one-dimensional (1D) 3 d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation Δ E (q ⃗) as a function of the spin-density-wave vector q ⃗. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for Δ E (q ⃗) , the local magnetic moments μ⃗i at atom i , the magnetization-vector density m ⃗(r ⃗) , and the local electronic density of states ρi σ(ɛ ) . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Ji j between the local magnetic moments μ⃗i and μ⃗j are derived by fitting the ab initio Δ E (q ⃗) to a classical 1D Heisenberg model. The dominant competing interactions Ji j at the origin of the NC magnetic order are identified. The interplay between the various Ji j is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.

  19. 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.

  20. The Electron Density Structure of Mars Magnetosphere by MAVEN/LPW

    NASA Astrophysics Data System (ADS)

    Morooka, M.; Andersson, L.; Ergun, R. E.; Fowler, C. M.; Delory, G. T.; Weber, T. D.; Woodson, A. K.; Andrews, D. J.; Eriksson, A. I.; Mitchell, D. L.; Connerney, J. E. P.; Gruesbeck, J.; Halekas, J. S.; Edberg, N. J. T.; McFadden, J. P.

    2015-12-01

    The Langmuir probe (LP) is primarily designed to characterize the plasma by direct analysis of the collected plasma particle current in a dense and cold plasma regime. On the other hand in the tenuous plasma the floating potential of the spacecraft is anti-correlated with the flux of the ambient electrons, and therefore provides a qualitative and sensitive indication of variations in the ambient plasma. The advantage of this measurement is that the obtained density yields the overall ambient plasma density irrespective of the particle energy range and sensitive to low-density plasma. Langmuir Probe sensors onboard two spacecraft (Phobos-2 and Rosetta) have identified the plasma regions around Mars magnetosphere using the LP measured spacecraft potentials. However, the examples of such observation are few. A set of Langmuir Probe onboard MAVEN makes possible to monitor the spacecraft potentials around Martian magnetosphere statistically. In most of the cases MAVEN/LPW identifies sharp density jumps near the location previously reported as the magnetic pile-up boundary. We will show the electron density characteristics and its comparison to the characteristics of thermal electron/ion as well as the magnetic field activities and discuss their relation to the Solar wind conditions and Martian magnetic field.

  1. Refluxed electrons direct laser acceleration in ultrahigh laser and relativistic critical density plasma interaction

    SciTech Connect

    Wang, J.; Zhao, Z. Q.; Zhu, B.; Zhang, Z. M.; Zhou, W. M.; Gu, Y. Q.; Cao, L. H.

    2015-01-15

    Refluxed electrons direct laser acceleration is proposed so as to generate a high-charge energetic electron beam. When a laser pulse is incident on a relativistic critical density target, the rising edge of the pulse heats the target and the sheath fields on the both sides of the target reflux some electrons inside the expanding target. These electrons can be trapped and accelerated due to the self-transparency and the negative longitudinal electrostatic field in the expanding target. Some of the electrons can be accelerated to energies exceeding the ponderomotive limit 1/2a{sub 0}{sup 2}mc{sup 2}. Effective temperature significantly above the ponderomotive scaling is observed. Furthermore, due to the limited expanding length, the laser propagating instabilities are suppressed in the interaction. Thus, high collimated beams with tens of μC charge can be generated.

  2. Ab initio downfolding for electron-phonon-coupled systems: Constrained density-functional perturbation theory

    NASA Astrophysics Data System (ADS)

    Nomura, Yusuke; Arita, Ryotaro

    2015-12-01

    We formulate an ab initio downfolding scheme for electron-phonon-coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy electrons, to construct a realistic Hamiltonian consisting of low-energy electron and phonon degrees of freedom. We show that our scheme can be implemented by slightly modifying the density functional-perturbation theory (DFPT), which is one of the standard methods for calculating phonon properties from first principles. Our scheme, which we call the constrained DFPT, can be applied to various phonon-related problems, such as superconductivity, electron and thermal transport, thermoelectricity, piezoelectricity, dielectricity, and multiferroicity. We believe that the constrained DFPT provides a firm basis for the understanding of the role of phonons in strongly correlated materials. Here, we apply the scheme to fullerene superconductors and discuss how the realistic low-energy Hamiltonian is constructed.

  3. Time-dependent density-functional theory method in the electron nuclear dynamics framework

    NASA Astrophysics Data System (ADS)

    Ajith Perera, S.; McLaurin, Patrick M.; Grimes, Thomas V.; Morales, Jorge A.

    2010-08-01

    A time-dependent density-functional theory (DFT) dynamics method in the electron nuclear dynamics (END) framework is presented. This time-dependent variational method treats simultaneously the nuclei and electrons of a system without utilizing predetermined potential energy surfaces. Like the simplest-level END, this method adopts a classical-mechanics description for the nuclei and a Thouless single-determinantal representation for the electrons. However, the electronic description is now expressed in a Kohn-Sham DFT form that provides electron correlation effects absent in the simplest-level END. Current implementation of this method employs the adiabatic approximation in the exchange-correlation action and potential. Simulations of molecular vibrations and proton-molecule reactions attest to the accuracy of the present method.

  4. Synchrotron powder diffraction of silicon: high-quality structure factors and electron density.

    PubMed

    Wahlberg, Nanna; Bindzus, Niels; Bjerg, Lasse; Becker, Jacob; Dippel, Ann Christin; Iversen, Bo Brummerstedt

    2016-01-01

    Crystalline silicon is an ideal compound to test the current state of experimental structure factors and corresponding electron densities. High-quality structure factors have been measured on crystalline silicon with synchrotron powder X-ray diffraction. They are in excellent agreement with benchmark Pendellösung data having comparable accuracy and precision, but acquired in far less time and to a much higher resolution (sin θ/λ < 1.7 Å(-1)). The extended data range permits an experimental modelling of not only the valence electron density but also the core deformation in silicon, establishing an increase of the core density upon bond formation in crystalline silicon. Furthermore, a physically sound procedure for evaluating the standard deviation of powder-derived structure factors has been applied. Sampling statistics inherently account for contributions from photon counts as well as the limited number of diffracting particles, where especially the latter are particularly difficult to handle. PMID:26697864

  5. Relative electron density distribution in a low nd helium dc discharge

    NASA Astrophysics Data System (ADS)

    Ganguly, Biswa N.; Scofield, James D.

    2016-09-01

    The axial and radial variations of the relative electron density distributions have been measured in an obstructed helium dc discharge by a laser collision induced fluorescence (LCIF) from 4 3D to 2 3P state at 447 nm. For this 1.75 Torr, 6.5 mm gap, 1.6 mA helium obstructed gas discharge, the on-axis LCIF intensity is mostly determined by the neutral atom collision. On the basis of this information, we have plotted the LCIF data to obtain a normalized electron density variation in the inter-electrode volume by plotting the ratio, I/-Io n -a x i s Io n -a x i s , where I is the radial variation of the LCIF intensity and Ion-axis is the on-axis LCIF intensity. The normalized LCIF data show an annular current density distribution in this obstructed discharge with the current peaking near the radial boundary of the electrodes.

  6. Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

    PubMed

    Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

    2016-08-25

    This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects. PMID:27434184

  7. Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

    PubMed

    Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

    2016-08-25

    This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

  8. Bayesian modeling of JET Li-BES for edge electron density profiles using Gaussian processes

    NASA Astrophysics Data System (ADS)

    Kwak, Sehyun; Svensson, Jakob; Brix, Mathias; Ghim, Young-Chul; JET Contributors Collaboration

    2015-11-01

    A Bayesian model for the JET lithium beam emission spectroscopy (Li-BES) system has been developed to infer edge electron density profiles. The 26 spatial channels measure emission profiles with ~15 ms temporal resolution and ~1 cm spatial resolution. The lithium I (2p-2s) line radiation in an emission spectrum is calculated using a multi-state model, which expresses collisions between the neutral lithium beam atoms and the plasma particles as a set of differential equations. The emission spectrum is described in the model including photon and electronic noise, spectral line shapes, interference filter curves, and relative calibrations. This spectral modeling gets rid of the need of separate background measurements for calculating the intensity of the line radiation. Gaussian processes are applied to model both emission spectrum and edge electron density profile, and the electron temperature to calculate all the rate coefficients is obtained from the JET high resolution Thomson scattering (HRTS) system. The posterior distributions of the edge electron density profile are explored via the numerical technique and the Markov chain Monte Carlo (MCMC) samplings. See the Appendix of F. Romanelli et al., Proceedings of the 25th IAEA Fusion Energy Conference 2014, Saint Petersburg, Russia.

  9. Nighttime E-region Electron Density Profiles Measured During the EQUIS II Campaign at Kwajalein Atoll

    NASA Astrophysics Data System (ADS)

    Rowland, D. E.; Pfaff, R. F.; Fourre, R.; Kudeki, E.; Steigies, C. T.; Chau, K.; Sarango, M.

    2005-05-01

    The EQUIS II nighttime E-region rocket and radar measurements were made in order to improve our understanding of the electrodynamics associated with density gradients, neutral wind shear, and enhanced electric fields that develop post-sunset in the near-equatorial region. Four rocket experiments were launched on two separate nights in September, 2004 from Kwajalein Atoll (9.4° N, 167.5° E), while simultaneous E-region radar observations were made with the ALTAIR radar. The focus of this presentation are the electron density profiles measured by two instrumented rockets as they passed through the unstable region on the upleg and downleg. Each rocket used two Langmuir probes and an impedance probe of a new design to measure both the absolute electron density and small-scale density fluctuations with spatial scales on the order of one meter. The impedance probe returned measurements from 7 kHz to 4 MHz, using a new design that excited the plasma using a pseudo-white-noise generator, allowing for an altitude resolution of approximately 40 meters. These impedance curves allow determination of the electron density from the identification of the upper hybrid frequency. In addition, evidence is presented that the impedance probe observed the lower-frequency "series" resonance which is dependent on the electron temperature. Data from the Langmuir probes, a beacon experiment, and the impedance probe are compared and the resulting density profiles are examined to estimate their contribution to the observed electric field irregularities via the gradient-drift and other instabilities.

  10. Measurement of Electron Densities in a Pulsed Atmospheric Pressure Air Discharge

    NASA Astrophysics Data System (ADS)

    Leipold, Frank; Stark, Robert H.; Schoenbach, Karl H.

    2000-10-01

    Microhollow cathode discharges have been shown to serve as plasma cathodes for atmospheric pressure air discharges [1]. The high pressure discharges are operated dc at currents from 10 mA up to 30 mA and at average electric fields of 1.25 kV/cm. The electron density in the dc discharge was measured by an interferometrique technique [2]. For a dc filamentary air discharge with a current of 10 mA, the radial electron density distribution was found to be parabolic with a total width of 660 μ m and an electron density of ne = 10^13 cm-3 in the center of the discharge. The diagnostic technique has now also been applied to pulsed discharges. It was found that the method provides electron densities measurements for discharges with durations as low as 5 μ s. The spatial distribution of the index of refraction in the pulsed discharge was obtained by shifting the discharge volume through the laser beam and by using an inversion method to obtain the radial index profile. For the electron density with a assumed parabolic profile, the maximum value was measured as 1.17*10^14 cm-3. (10 mA atmospheric pressure air discharge. The temperature profile was found to be gaussian with a half width of 1.3 mm. Acknowledgement This work was funded by the Air Force Office of Scientific Research in Cooperation with the DDR&E Air Plasma Ramparts MURI Program. References [1] Robert H. Stark and Karl H. Schoenbach, Appl. Phys. Lett. 74, 3770 (1999) [2] Frank Leipold, Robert H. Stark, and Karl H. Schoenbach, to appear in J. Phys. D., Appl. Phys.

  11. Thomson scattering from near-solid density plasmas using soft x-ray free electron lasers

    SciTech Connect

    Holl, A; Bornath, T; Cao, L; Doppner, T; Dusterer, S; Forster, E; Fortmann, C; Glenzer, S H; Gregori, G; Laarmann, T; Meiwes-Broer, K H; Przystawik, A; Radcliffe, P; Redmer, R; Reinholz, H; Ropke, G; Thiele, R; Tiggesbaumker, J; Toleikis, S; Truong, N X; Tschentscher, T; Uschmann, I; Zastrau, U

    2006-11-21

    We propose a collective Thomson scattering experiment at the VUV free electron laser facility at DESY (FLASH) which aims to diagnose warm dense matter at near-solid density. The plasma region of interest marks the transition from an ideal plasma to a correlated and degenerate many-particle system and is of current interest, e.g. in ICF experiments or laboratory astrophysics. Plasma diagnostic of such plasmas is a longstanding issue. The collective electron plasma mode (plasmon) is revealed in a pump-probe scattering experiment using the high-brilliant radiation to probe the plasma. The distinctive scattering features allow to infer basic plasma properties. For plasmas in thermal equilibrium the electron density and temperature is determined from scattering off the plasmon mode.

  12. Dense Helical Electron Bunch Generation in Near-Critical Density Plasmas with Ultrarelativistic Laser Intensities

    PubMed Central

    Hu, Ronghao; Liu, Bin; Lu, Haiyang; Zhou, Meilin; Lin, Chen; Sheng, Zhengming; Chen, Chia-erh; He, Xiantu; Yan, Xueqing

    2015-01-01

    The mechanism for emergence of helical electron bunch(HEB) from an ultrarelativistic circularly polarized laser pulse propagating in near-critical density(NCD) plasma is investigated. Self-consistent three-dimensional(3D) Particle-in-Cell(PIC) simulations are performed to model all aspects of the laser plasma interaction including laser pulse evolution, electron and ion motions. At a laser intensity of 1022 W/cm2, the accelerated electrons have a broadband spectrum ranging from 300 MeV to 1.3 GeV, with the charge of 22 nano-Coulombs(nC) within a solid-angle of 0.14 Sr. Based on the simulation results, a phase-space dynamics model is developed to explain the helical density structure and the broadband energy spectrum. PMID:26503634

  13. Density functional calculation of the structural and electronic properties of germanium quantum dots

    SciTech Connect

    Anas, M. M.; Gopir, G.

    2015-04-24

    We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation.

  14. Design and measurement considerations of hairpin resonator probes for determining electron number density in collisional plasmas

    NASA Astrophysics Data System (ADS)

    Sands, Brian L.; Siefert, Nicholas S.; Ganguly, Biswa N.

    2007-11-01

    The hairpin resonator probe has been developed in recent years into a sophisticated diagnostic technique capable of measuring spatially resolved electron number densities in sub-Torr discharges. In this paper, we extend the use of this technique to discharges at pressures greater than 1 Torr. In this regime, the effects of electron-neutral collisions become significant and a suitable correction is applied in conjunction with the sheath correction. We also describe elements of hairpin design and coupling that need to be more carefully controlled in order to maximize the range of electron densities that can be detected at higher pressures. Finally, we discuss limitations to the transmission-line model used routinely to interpret hairpin data as they apply to measurements in a nonuniform plasma.

  15. Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

    SciTech Connect

    Sun, Shih-Jye; Lin, Ken-Huang; Li, Jia-Yun; Ju, Shin-Pon

    2014-10-07

    The simulated annealing basin-hopping method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin tungsten nanowires and nanotubes of different sizes. These predicted structures indicate that tungsten one-dimensional structures at this small scale do not possess B.C.C. configuration as in bulk tungsten material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of tungsten wires and tubes including partial density of state and band structures which were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin tungsten nanowires was also investigated by density functional theory calculations.

  16. Electron density diagnostics for gaseous nebulae involving the O 4 intercombination lines near 1400 A

    NASA Technical Reports Server (NTRS)

    Keenan, F. P.; Conlon, E. S.; Bowden, D. A.; Feibelman, W. A.; Pradhan, Anil K.

    1992-01-01

    Theoretical O IV electron density sensitive emission line ratios, determined using electron impact excitation rates calculated with the R-matrix code, are presented for R(sub 1) = I(1407.4 A)/I(1401.2 A), R(sub 2) = I(1404.8 A)/I(1401.2A), R(sub 3) = I(1399.8 A)/(1401.2 A), and R(sub 4) = I(1397.2 A)/I(1401.2 A). The observed values of R(sub 1)-R(sub 4), measured from high resolution spectra obtained with the International Ultraviolet Explorer (IUE) satellite, lead to electron densities that are compatible, and which are also in good agreement with those deduced from line ratios in other species. This provides observational support for the accuracy of the atomic data adopted in the present calculations.

  17. Dayside electron density structures organised by the Martian crustal magnetic fields

    NASA Astrophysics Data System (ADS)

    Dieval, C.; Wild, J. A.; Morgan, D. D.; Andrews, D. J.; Gurnett, D. A.

    2015-12-01

    The Advanced Radar for Subsurface and Ionospheric Sounding (MARSIS) onboard Mars Express is able to detect remotely the Martian topside electron densities down to the main ionospheric peak. In the ionospheric mode it transmits a sequence of pulses in the frequency range 0.1 to 5.5 MHz and measures the delay of reception of the reflected signals returned by the ionospheric plasma layers below the spacecraft. Previous studies using MARSIS have investigated localized electron density structures in the dayside Martian ionosphere, located in areas of typically near-vertical or oblique orientation of the Martian crustal magnetic fields. These crustal fields are remnants of the now extinct global Martian dipole magnetic field, with the strongest fields in the Southern hemisphere reaching up to |B| > 200 nT at altitudes of 400 km. These density structures are often detected as apparent upwellings above the surrounding ideally horizontally stratified ionosphere. Previous studies searched the density structures at a fixed sounding frequency of 1.9 MHz (equivalent to a plasma density of 4.47·104 cm-3), which is a typical frequency at which they are detected. In addition, these studies did not account for the signal dispersion due to the propagation through the ionosphere, which causes larger time delays for receiving the radar echoes, and therefore an underestimation of the altitude of these structures. In the present work we propose to use a statistical dataset of such density structures detected on the dayside of Mars by MARSIS in areas of oblique crustal fields, to determine the interval of densities for which the structures are found to make apparent upwellings. Then we use the corresponding electron density profiles corrected for signal dispersion, to determine the real altitudes of the density structures, their vertical extent and their plasma scale heights compared to the surrounding ionosphere. These new informations give critical hints for uncovering their origins

  18. Control Circuitry Using Electronic Emulation of a Synchro Signal for Accurate Control of Position and Rate of Rotation for Shafts

    NASA Technical Reports Server (NTRS)

    Howard, David E. (Inventor); Smith, Dennis A. (Inventor)

    1992-01-01

    The invention herein disclosed is a digital circuit which emulates a synchro signal in a synchro-resolver follower system for precise control of shaft position and rotation at very low rotational rates. The subject invention replaces the synchro and drive motor in a synchroresolver follower system with a digital and analog synchro emulation circuit for generating the resolver control signal. The synchro emulation circuit includes amplitude modulation means to provide relatively high frequency resolver excitation signals for accurate resolver response even with very low shaft rotation rates.

  19. Control circuitry using electronic emulation of a synchro signal for accurate control of position and rate of rotation for shafts

    NASA Technical Reports Server (NTRS)

    Howard, David E. (Inventor); Smith, Dennis A. (Inventor)

    1991-01-01

    The invention disclosed is a digital circuit which emulates a synchro signal in a synchro-resolver follower system for precise control of shaft position and rotation at very low rotational rates. The invention replaces the synchro and drive motor in a synchro-resolver follower system with a digital and analog synchro emulation circuit for generating the resolver control signal. The synchro emulation circuit includes amplitude modulation means to provide relatively high frequency resolver excitation signals for accurate resolver response even with very low shaft rotation rates.

  20. Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM/MM Calculation of Chorismate Mutase

    SciTech Connect

    Ishida, Toyokazu

    2008-09-17

    To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.