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.
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.
Accurate ab Initio Spin Densities
2012-01-01
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as a basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys.2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insight into chemically interesting features of the molecule under study such as the distribution of α and β electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput.2011, 7, 2740]. PMID:22707921
Accurate density functional thermochemistry for larger molecules.
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).
Get accurate LNG densities with COSTALD
Hankinson, R.W.; Coker, T.A.; Thomson, G.H.
1982-04-01
A fine-tuned version of the COSTALD correlation predicts the densities for 40 LNG-type mixtures at an average absolute error of 0.078%. When tested against 285 points of low-temperature data collected by the US National Bureau of Standards, the average error was 0.199%, compared with a 0.227% error obtained with the NBS's McCarty-Klosek-McKinley technique. The COSTALD correlation relates the saturated molar volume of a liquid to a characteristic volume, the reduced temperature, and, a modified acentric factor for each stream component. The fine-tuning involved adding several interaction parameters dervied from binary density data.
Precise and Accurate Density Determination of Explosives Using Hydrostatic Weighing
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.
Visualization of electronic density
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.
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
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.
Visualization of electronic density
NASA Astrophysics Data System (ADS)
Grosso, Bastien; Cooper, Valentino R.; Pine, Polina; Hashibon, Adham; Yaish, Yuval; Adler, Joan
2015-10-01
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-dimensional visualization of charge density is challenging, especially when several molecular/atomic levels are intertwined in space. In this paper, we explore several approaches to this, including the extension of an anaglyphic stereo visualization application based on the AViz package for hydrogen atoms and simple molecules to larger structures such as nanotubes. We will describe motivations and potential applications of these tools for answering interesting physical questions about nanotube properties.
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.
AN ACCURATE FLUX DENSITY SCALE FROM 1 TO 50 GHz
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.
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.
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
An Accurate Density Functional from Exchange-Correlation Hole
NASA Astrophysics Data System (ADS)
Tao, Jianmin; Mo, Yuxiang
The exchange-correlation hole is most fundamentally important in the development and understanding of density functional theory (DFT). However, due to the nonlocal nature of the exchange-correlation hole, development of DFT from the underlying hole presents a great challenge, and the works along this direction are limited. Here I will discuss a novel nonempirical DFT based on a semilocal hole, which is obtained from the density matrix expansion. Extensive tests on molecules and solids show that this functional can achieve remarkable accuracy for wide-ranging properties in condensed matter physics and quantum chemistry. This work was supported by NSF under Grant No. CHE-1261918.
Accurate exchange-correlation energies for the warm dense electron gas
NASA Astrophysics Data System (ADS)
Malone, Fionn; Blunt, Nicholas; Shepherd, James; Lee, Derek; Spencer, James; Foulkes, Matthew
The accurate treatment of matter at high temperatures and densities is of increasing importance to many fields in physics and chemistry, with applications ranging from planetary physics to inertial confinement fusion and plasmonic catalysis. Faithfully including the effects of temperature in density functional theory simulations of warm dense matter requires accurate results for the uniform electron gas (UEG) across the whole temperature-density plane. While accurate ground state quantum Monte Carlo data have existed for over 30 years, there remains significant disagreement between results obtained using different path integral Monte Carlo methods at finite temperature. To resolve this disagreement, we use the systematically improvable density matrix quantum Monte Carlo method to calculate the exchange-correlation energy of the UEG. We also demonstrate how the evaluation of free energies emerges naturally from our method.
Reanalysis of relativistic electron phase space density
NASA Astrophysics Data System (ADS)
Shprits, Yuri; Chen, Yue; Kondrashov, Dmitri
In this study we perform a reanalysis of the sparse relativistic electron data using a relatively simple one-dimensional radial diffusion model and a Kalman filtering approach. The results of the reanalysis clearly show pronounced peaks in the electron phase space density (PSD), which can not be explained by the variations in the outer boundary, and can only be produced by a local acceleration processes. The location of the innovation vector shows that local acceleration is most efficient at L* = 5.5. To verify that our results are not affected by the limitations of the satellite orbit and coverage, we performed an "identical twin" experiments with synthetic data specified only at the locations for which CRRES observations are available. Our results indicate that the model with data assimilation can accurately reproduce the underlying structure of the PSD even when data is sparse.
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 ...
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).
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...
The mapping of electronic energy distributions using experimental electron density.
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
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.
Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.
Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M
2015-08-01
Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale. PMID:26169835
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.
Wavelet analysis of electron-density maps.
Main, P; Wilson, J
2000-05-01
The wavelet transform is a powerful technique in signal processing and image analysis and it is shown here that wavelet analysis of low-resolution electron-density maps has the potential to increase their resolution. Like Fourier analysis, wavelet analysis expresses the image (electron density) in terms of a set of orthogonal functions. In the case of the Fourier transform, these functions are sines and cosines and each one contributes to the whole of the image. In contrast, the wavelet functions (simply called wavelets) can be quite localized and may only contribute to a small part of the image. This gives control over the amount of detail added to the map as the resolution increases. The mathematical details are outlined and an algorithm which achieves a resolution increase from 10 to 7 A using a knowledge of the wavelet-coefficient histograms, electron-density histogram and the observed structure amplitudes is described. These histograms are calculated from the electron density of known structures, but it seems likely that the histograms can be predicted, just as electron-density histograms are at high resolution. The results show that the wavelet coefficients contain the information necessary to increase the resolution of electron-density maps. PMID:10771431
Nozaki, Hiroo; Fujii, Yosuke; Ichikawa, Kazuhide; Watanabe, Taku; Aihara, Yuichi; Tachibana, Akitomo
2016-07-01
We analyze the electronic structure of lithium ionic conductors, Li3PO4 and Li3PS4, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density. © 2016 Wiley Periodicals, Inc. PMID:27232445
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.
Absolute Measurement of Electron Cloud Density
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.
Electron densities and the excitation of CN in molecular clouds
NASA Technical Reports Server (NTRS)
Black, John H.; Van Dishoeck, Ewine F.
1991-01-01
In molecular clouds of modest density and relatively high fractional ionization, the rotational excitation of CN is controlled by a competition among electron impact, neutral impact and the interaction with the cosmic background radiation. The degree of excitation can be measured through optical absorption lines and millimeter-wave emission lines. The available, accurate data on CN in diffuse and translucent molecular clouds are assembled and used to determine electron densities. The derived values, n(e) = roughly 0.02 - 0.5/cu cm, imply modest neutral densities, which generally agree well with determinations by other techniques. The absorption- and emission-line measurements of CN both exclude densities higher than n(H2) = roughly 10 exp 3.5/cu cm on scales varying from 0.001 to 60 arcsec in these clouds.
Accurate calculation and modeling of the adiabatic connection in density functional theory
NASA Astrophysics Data System (ADS)
Teale, A. M.; Coriani, S.; Helgaker, T.
2010-04-01
Using a recently implemented technique for the calculation of the adiabatic connection (AC) of density functional theory (DFT) based on Lieb maximization with respect to the external potential, the AC is studied for atoms and molecules containing up to ten electrons: the helium isoelectronic series, the hydrogen molecule, the beryllium isoelectronic series, the neon atom, and the water molecule. The calculation of AC curves by Lieb maximization at various levels of electronic-structure theory is discussed. For each system, the AC curve is calculated using Hartree-Fock (HF) theory, second-order Møller-Plesset (MP2) theory, coupled-cluster singles-and-doubles (CCSD) theory, and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, expanding the molecular orbitals and the effective external potential in large Gaussian basis sets. The HF AC curve includes a small correlation-energy contribution in the context of DFT, arising from orbital relaxation as the electron-electron interaction is switched on under the constraint that the wave function is always a single determinant. The MP2 and CCSD AC curves recover the bulk of the dynamical correlation energy and their shapes can be understood in terms of a simple energy model constructed from a consideration of the doubles-energy expression at different interaction strengths. Differentiation of this energy expression with respect to the interaction strength leads to a simple two-parameter doubles model (AC-D) for the AC integrand (and hence the correlation energy of DFT) as a function of the interaction strength. The structure of the triples-energy contribution is considered in a similar fashion, leading to a quadratic model for the triples correction to the AC curve (AC-T). From a consideration of the structure of a two-level configuration-interaction (CI) energy expression of the hydrogen molecule, a simple two-parameter CI model (AC-CI) is proposed to account for the effects of static correlation on the
Accurate Relations Between the Neutron Current Densities and the Neutron Fluxes
Ronen, Yigal
2004-02-15
Accurate relations between neutron current densities and neutron flux are obtained using the integral transport equation. Using these relations and Fick's Law, diffusion constants can be calculated. These diffusion constants are better than those usually used for the cases in which {sigma}{sub a}/{sigma}{sub s} is not small.
NASA Astrophysics Data System (ADS)
Kasai, Hidetaka; Nishibori, Eiji
2016-04-01
In recent years multiple synchrotron radiation (SR) powder x-ray diffraction profiles have been successfully applied to advanced structural studies such as an accurate charge density study and a structure determination from powder diffraction. The results have been presented with several examples. Abilities and future prospects have been discussed using state of the art powder diffraction data.
Electron density measurement by differential interferometry
Ding, W. X.; Brower, D. L.; Deng, B. H.; Yates, T.
2006-10-15
A novel differential interferometer is being developed to measure the electron density gradient and its fluctuations. Two separate laser beams with slight spatial offset and frequency difference are coupled into a single mixer making a heterodyne measurement of the phase difference which is <1% of the total phase change experienced by each beam separately. This measure of the differential phase is made at multiple spatial points and can be inverted directly to provide the local density distribution.
Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.
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
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.
Measuring ionospheric electron density using the plasma frequency probe
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.
A Robust High Current Density Electron Gun
NASA Astrophysics Data System (ADS)
Mako, F.; Peter, W.; Shiloh, J.; Len, L. K.
1996-11-01
Proof-of-principle experiments are proposed to validate a new concept for a robust, high-current density Pierce electron gun (RPG) for use in klystrons and high brightness electron sources for accelerators. This rugged, long-life electron gun avoids the difficulties associated with plasma cathodes, thermionic emitters, and field emission cathodes. The RPG concept employs the emission of secondary electrons in a transmission mode as opposed to the conventional mode of reflection, i.e., electrons exit from the back face of a thin negative electron affinity (NEA) material, and in the same direction as the incident beam. Current amplification through one stage of a NEA material could be over 50 times. The amplification is accomplished in one or more stages consisting of one primary emitter and one or more secondary emitters. The primary emitter is a low current density robust emitter (e.g., thoriated tungsten). The secondary emitters are thin NEA electrodes which emit secondary electrons in the same direction as the incident beam. Specific application is targeted for a klystron gun to be used by SLAC with a cold cathode at 30-40 amps/cm^2 output from the secondary emission stage, a ~2 μs pulse length, and ~200 pulses/second.
The exact density functional for two electrons in one dimension
NASA Astrophysics Data System (ADS)
Cohen, Aron; Mori-Sanchez, Paula
The exact universal density functional F [ ρ ] is calculated for real space two-electron densities in one dimension ρ (x) with a soft-Coulomb interaction. It is calculated by the Levy constrained search F [ ρ ] =minΨ-->ρ < Ψ | \\Tcirc +\\Vcircee | Ψ > over wavefunctions of a two-dimensional Hilbert space Ψ (x1 ,x2) --> ρ (x1) and can be directly visualized. We do an approximate constrained search via density matrices and a direct approximation to natural orbitals. This allows us to make an accurate approximation to the exact functional that is calculated using a search over potentials. We investigate the exact functional and the performance of many approximations on some of the most challenging electronic structure in two-electron systems, from strongly-correlated electron transfer to the description of a localized-delocalized transition. The exact Kohn-Sham potential, vs (x) , and exact Kohn-Sham eigenvalues, ɛi, are calculated and this allows us to discuss the band-gap problem versus the perspective of the exact density functional F [ ρ ] for all numbers of electrons. We calculate the derivative discontinuity of the exact functional in an example of a Mott-Insulator, one-dimensional stretched H2.
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
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.
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.
Reconstruction of the ionospheric electron density by geostatistical inversion
NASA Astrophysics Data System (ADS)
Minkwitz, David; van den Boogaart, Karl Gerald; Hoque, Mainul; Gerzen, Tatjana
2015-04-01
The ionosphere is the upper part of the atmosphere where sufficient free electrons exist to affect the propagation of radio waves. Typically, the ionosphere extends from about 50 - 1000 km and its morphology is mainly driven by solar radiation, particle precipitation and charge exchange. Due to the strong ionospheric impact on many applications dealing with trans-ionospheric signals such as Global Navigation Satellite Systems (GNSS) positioning, navigation and remote sensing, the demand for a highly accurate reconstruction of the electron density is ever increasing. Within the Helmholtz Alliance project "Remote Sensing and Earth System Dynamics" (EDA) the utilization of the upcoming radar mission TanDEM-L and its related products are prepared. The TanDEM-L mission will operate in L-band with a wavelength of approximately 24 cm and aims at an improved understanding of environmental processes and ecosystem change, e.g. earthquakes, volcanos, glaciers, soil moisture and carbon cycle. Since its lower frequency compared to the X-band (3 cm) and C-band (5 cm) radar missions, the influence of the ionosphere will increase and might lead to a significant degradation of the radar image quality if no correction is applied. Consequently, our interest is the reconstruction of the ionospheric electron density in order to mitigate the ionospheric delay. Following the ionosphere's behaviour we establish a non-stationary and anisotropic spatial covariance model of the electron density separated into a vertical and horizontal component. In order to estimate the model's parameters we chose a maximum likelihood approach. This approach incorporates GNSS total electron content measurements, representing integral measurements of the electron density between satellite to receiver ray paths, and the NeQuick model as a non-stationary trend. Based on a multivariate normal distribution the spatial covariance model parameters are optimized and afterwards the 3D electron density can be
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.
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 <
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).
Excitations and benchmark ensemble density functional theory for two electrons
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.
Comparisons of Accurate Electronic, Transport, and Bulk Properties of XP (X = B, Al, Ga, In)
NASA Astrophysics Data System (ADS)
Malozovsky, Yuriy; Ejembi, John; Saliev, Azizjon; Franklin, Lashounda; Bagayoko, Diola
We present comparisons of results from ab-initio,self-consistent local density approximation (LDA) calculations of accurate, electronic and related properties of zinc blende XP (X =B, Al, Ga, In) phosphides. We implemented the linear combination of atomic orbitals following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by Ekuma and Franklin (BZW-EF). Consequently, our results have the full physical content of DFT and agree very well with corresponding experimental ones [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect band gap of 2.02 eV for BP, 2.56 eV for AlP, and of 2.29 eV for GaP, from Γ to X-point, are in excellent agreement with experimental values. Our calculated direct band gap of 1.43 eV, at Γ, for InP is also in an excellent agreement with experimental value. We discuss calculated electron and hole effective masses, total (DOS) and partial (pDOS) densities of states, and the bulk modulus of these phosphides. Acknowledgments: NSF and the Louisiana Board of Regents, LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, DOE - National, Nuclear Security Administration (NNSA) (Award Nos. DE-NA0001861 and DE- NA0002630), LaSPACE, and LONI-SUBR.
FUSION++: A New Data Assimilative Model for Electron Density Forecasting
NASA Astrophysics Data System (ADS)
Bust, G. S.; Comberiate, J.; Paxton, L. J.; Kelly, M.; Datta-Barua, S.
2014-12-01
There is a continuing need within the operational space weather community, both civilian and military, for accurate, robust data assimilative specifications and forecasts of the global electron density field, as well as derived RF application product specifications and forecasts obtained from the electron density field. The spatial scales of interest range from a hundred to a few thousand kilometers horizontally (synoptic large scale structuring) and meters to kilometers (small scale structuring that cause scintillations). RF space weather applications affected by electron density variability on these scales include navigation, communication and geo-location of RF frequencies ranging from 100's of Hz to GHz. For many of these applications, the necessary forecast time periods range from nowcasts to 1-3 hours. For more "mission planning" applications, necessary forecast times can range from hours to days. In this paper we present a new ionosphere-thermosphere (IT) specification and forecast model being developed at JHU/APL based upon the well-known data assimilation algorithms Ionospheric Data Assimilation Four Dimensional (IDA4D) and Estimating Model Parameters from Ionospheric Reverse Engineering (EMPIRE). This new forecast model, "Forward Update Simple IONosphere model Plus IDA4D Plus EMPIRE (FUSION++), ingests data from observations related to electron density, winds, electric fields and neutral composition and provides improved specification and forecast of electron density. In addition, the new model provides improved specification of winds, electric fields and composition. We will present a short overview and derivation of the methodology behind FUSION++, some preliminary results using real observational sources, example derived RF application products such as HF bi-static propagation, and initial comparisons with independent data sources for validation.
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.
Electronic structure and electron momentum density in TiSi
NASA Astrophysics Data System (ADS)
Ghaleb, A. M.; Mohammad, F. M.; Sahariya, Jagrati; Sharma, Mukesh; Ahuja, B. L.
2013-03-01
We report the electron momentum density in titanium monosilicide using 241Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.
Correlated quantum transport of density wave electrons.
Miller, J H; Wijesinghe, A I; Tang, Z; Guloy, A M
2012-01-20
Recently observed Aharonov-Bohm quantum interference of the period h/2e in charge density wave rings strongly suggests that correlated density wave electron transport is a cooperative quantum phenomenon. The picture discussed here posits that quantum solitons nucleate and transport current above a Coulomb blockade threshold field. We propose a field-dependent tunneling matrix element and use the Schrödinger equation, viewed as an emergent classical equation as in Feynman's treatment of Josephson tunneling, to compute the evolving macrostate amplitudes, finding excellent quantitative agreement with voltage oscillations and current-voltage characteristics in NbSe(3). A proposed phase diagram shows the conditions favoring soliton nucleation versus classical depinning. PMID:22400766
Electron Density Calibration for Radiotherapy Treatment Planning
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.
Symmetry measures of the electron density.
Casanova, David; Alemany, Pere; Alvarez, Santiago
2010-10-01
In this communication we define electronic symmetry operation and symmetry group measures, eSOM and eSGM, respectively, develop the basic algorithms to obtain them, and give some examples of the possible applications of these new computational tools. These new symmetry measures based on the electron density have been tested in an analysis of (a) the inversion symmetry for heteronuclear diatomic molecules, for the eclipsed and staggered conformations of ethane and tetrafluoroethane, and for a series of octahedral sulfur halides; (b) the reflection symmetry of three different conformers of tetrafluoroethene; and (c) the loss of C(6) symmetry along the B(2u) distortion mode of benzene and an analysis of rotational symmetry for different six-member ring heterocycles. PMID:20652983
Electron Density Calibration for Radiotherapy Treatment Planning
NASA Astrophysics Data System (ADS)
Herrera-Martínez, F.; Rodríguez-Villafuerte, M.; Martínez-Dávalos, A.; Ruiz-Trejo, C.; Celis-López, M. A.; Lárraga-Gutiérrez, J. M.; García-Garduño, A.
2006-09-01
Computed tomography (CT) images are used as basic input data for most modern radiosurgery treatment planning systems (TPS). CT data not only provide anatomic information to delineate target volumes, but also allow the introduction of corrections for tissue inhomogeneities into dose calculations during the treatment planning procedure. These corrections involve the determination of a relationship between tissue electron density (ρe) and their corresponding Hounsfield Units (HU). In this work, an elemental analysis of different commercial tissue equivalent materials using Scanning Electron Microscopy was carried out to characterize their chemical composition. The tissue equivalent materials were chosen to ensure a large range of ρe to be included in the CT scanner calibration. A phantom was designed and constructed with these materials to simulate the size of a human head.
Accurate measurement of the electron beam polarization in JLab Hall A using Compton polarimetry
S. Escoffier; P.Y. Bertin; M. Brossard; E. Burtin; C. Cavata; N. Colombel; C.W. de Jager; A. Delbart; D. Lhuillier; F. Marie; J. Mitchell; D. Neyret; T. Pussieux
2005-05-01
A major advance in accurate electron beam polarization measurement has been achieved at Jlab Hall A with a Compton polarimeter based on a Fabry-Perot cavity photon beam amplifier. At an electron energy of 4.6 GeV and a beam current of 40 uA, a total relative uncertainty of 1.5% is typically achieved within 40 min of data taking. Under the same conditions monitoring of the polarization is accurate at a level of 1%. These unprecedented results make Compton polarimetry an essential tool for modern parity-violation experiments, which require very accurate electron beam polarization measurements.
Density-dependent electron transport and precise modeling of GaN high electron mobility transistors
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.
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.
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.
The effects of a multidensity plasma on ultraviolet spectroscopic electron density diagnostics
NASA Technical Reports Server (NTRS)
Doschek, G. A.
1984-01-01
Spectroscopic electron density diagnostics have been developed for interpretation of UV, EUV, and X-ray emission line spectra of solar and other astrophysical plasmas, and tokamak plasmas. In principle, accurate electron densities can be determined. However, in practice, a number of difficulties arise with respect to the determination of very accurate electron densities in the 1100-3000 A region. The present study has the objective to investigate one of these difficulties, taking into account the effect on line ratios produced by a source composed of several regions of substantially different densities, all at the same temperature. The study is in particular concerned with a source in which small high density knots are embedded in low-density plasma. Attention is given to line ratios involving the O IV multiplet near 1400 A, obtained from the spectrum of a surge observed outside the solar limb.
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.
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
Imaginary time density-density correlations for two-dimensional electron gases at high density
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.
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…
Hutchins, Patrick M.; Ronsein, Graziella E.; Monette, Jeffrey S.; Pamir, Nathalie; Wimberger, Jake; He, Yi; Anantharamaiah, G.M.; Kim, Daniel Seung; Ranchalis, Jane E.; Jarvik, Gail P.; Vaisar, Tomas; Heinecke, Jay W.
2015-01-01
Background It is critical to develop new metrics to determine whether high density lipoprotein (HDL) is cardioprotective in humans. One promising approach is HDL particle concentration (HDL-P) – the size and concentration of HDL in plasma or serum. However, the two methods currently used to determine HDL-P yield concentrations that differ more than 5-fold. We therefore developed and validated an improved approach to quantify HDL-P, termed calibrated ion mobility analysis (calibrated IMA). Methods HDL was isolated from plasma by ultracentrifugation, introduced into the gas phase with electrospray ionization, separated by size, and quantified by particle counting. A calibration curve constructed with purified proteins was used to correct for the ionization efficiency of HDL particles. Results The concentrations of gold nanoparticles and reconstituted HDLs measured by calibrated IMA were indistinguishable from concentrations determined by orthogonal methods. In plasma of control (n=40) and cerebrovascular disease (n=40) subjects, three subspecies of HDL were reproducibility measured, with an estimated total HDL-P of 13.4±2.4 µM (mean±SD). HDL-C accounted for 48% of the variance in HDL-P. HDL-P was significantly lower in subjects with cerebrovascular disease, and this difference remained significant after adjustment for HDL cholesterol levels. Conclusions Calibrated IMA accurately and reproducibly determined the concentration of gold nanoparticles and synthetic HDL, strongly suggesting the method could accurately quantify HDL particle concentration. Importantly, the estimated stoichiometry of apoA-I determined by calibrated IMA was 3–4 per HDL particle, in excellent agreement with current structural models. Furthermore, HDL-P associated with cardiovascular disease status in a clinical population independently of HDL cholesterol. PMID:25225166
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.
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.
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.
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.
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.
Measurement of the electron density in Transient Spark discharge
NASA Astrophysics Data System (ADS)
Janda, Mário; Martišovitš, Viktor; Hensel, Karol; Dvonč, Lukáš; Machala, Zdenko
2014-12-01
This paper presents our measurements of the electron density in a streamer-to-spark transition discharge, which is named transient spark (TS), in atmospheric pressure air. Despite the dc applied voltage, TS has a pulsed character with short (˜10-100 ns) high current (>1 A) pulses, with a repetition frequency on the order of kHz. The electron density ne ˜ 1017 cm-3 at maximum is reached in TS with repetition frequencies below ˜3 kHz, using relatively low power delivered to the plasma (0.2-3 W). The temporal evolution of ne was estimated from the resistance of the plasma discharge, which was obtained by a detailed analysis of the electric circuit representing the TS and the discharge diameter measurements using a fast intensified charge-coupled device (iCCD) camera. This estimate was compared with ne calculated from the measured Stark broadening of several atomic lines: Hα, N at 746 nm, and O triplet at 777 nm. Good agreement was obtained, although the method based on the plasma resistance is sensitive to an accurate determination of the discharge diameter. We have found that this method is also limited for strongly ionized plasmas. On the other hand, a lower ne detection limit can be obtained by this method than from the Stark broadening of atomic lines.
Electronic Flux Density beyond the Born-Oppenheimer Approximation.
Schild, Axel; Agostini, Federica; Gross, E K U
2016-05-19
In the Born-Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to vanish. This is unfortunate for chemistry, because it precludes the possibility to monitor the electronic motion associated with the nuclear motion during chemical rearrangements from a Born-Oppenheimer simulation of the process. We study an electronic flux density obtained from a correction to the electronic wave function. This correction is derived via nuclear velocity perturbation theory applied in the framework of the exact factorization of electrons and nuclei. To compute the correction, only the ground state potential energy surface and the electronic wave function are needed. For a model system, we demonstrate that this electronic flux density approximates the true one very well, for coherent tunneling dynamics as well as for over-the-barrier scattering, and already for mass ratios between electrons and nuclei that are much larger than the true mass ratios. PMID:26878256
NASA Astrophysics Data System (ADS)
Ryu, K.; Lee, E.; Chae, J. S.; Parrot, M.; Pulinets, S.
2014-10-01
We report the processes and results of statistical analysis on the ionospheric electron density data measured by the Detection of Electro-Magnetic Emissions Transmitted from Earthquake Regions (DEMETER) satellite over a period of 6 years (2005-2010), in order to investigate the correlation between seismic activity and equatorial plasma density variations. To simplify the analysis, three equatorial regions with frequent earthquakes were selected and then one-dimensional time series analysis between the daily seismic activity indices and the equatorial ionization anomaly (EIA) intensity indices, which represent relative equatorial electron density increase, were performed for each region. The statistically significant values of the lagged cross-correlation function, particularly in the region with minimal effects of longitudinal asymmetry, indicate that some of the very large earthquakes with M > 5.0 in the low-latitude region can accompany observable precursory and concurrent EIA enhancements, even though the seismic activity is not the most significant driver of the equatorial ionospheric evolution. The physical mechanisms of the seismo-ionospheric coupling is consistent with our observation, and the possibility of earthquake prediction using the EIA intensity variation is discussed.
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.
Probing Electron Dynamics with the Laplacian of the Momentum Density
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.
Momentum-space properties from coordinate-space electron density
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.
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…
Ligand identification using electron-density mapcorrelations
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.
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.
Electron correlation in solids via density embedding theory
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.
Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions
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
Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions.
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
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.
NASA Astrophysics Data System (ADS)
Zhou, Chen; Lei, Yong; Li, Bofeng; An, Jiachun; Zhu, Peng; Jiang, Chunhua; Zhao, Zhengyu; Zhang, Yuannong; Ni, Binbin; Wang, Zemin; Zhou, Xuhua
2015-12-01
Global Positioning System (GPS) computerized ionosphere tomography (CIT) and ionospheric sky wave ground backscatter radar are both capable of measuring the large-scale, two-dimensional (2-D) distributions of ionospheric electron density (IED). Here we report the spatial and temporal electron density results obtained by GPS CIT and backscatter ionogram (BSI) inversion for three individual experiments. Both the GPS CIT and BSI inversion techniques demonstrate the capability and the consistency of reconstructing large-scale IED distributions. To validate the results, electron density profiles obtained from GPS CIT and BSI inversion are quantitatively compared to the vertical ionosonde data, which clearly manifests that both methods output accurate information of ionopsheric electron density and thereby provide reliable approaches to ionospheric soundings. Our study can improve current understanding of the capability and insufficiency of these two methods on the large-scale IED reconstruction.
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.
Accurate and robust methods for variable density incompressible flows with discontinuities
Rider, W.J.; Kothe, D.B.; Puckett, E.G.
1996-09-01
We are interested in the solution of incompressible flows which are characterized by large density variations, interfacial physics, arbitrary material topologies and strong vortical content. The issues present in constant density incompressible flow are exacerbated by the presence of density discontinuities. A much greater premium requirement is placed the positivity of computed quantities The mechanism of baroclinc vorticity generation exists ({gradient}p x {gradient}p) to further complicate the physics.
Many-electron expansion: A density functional hierarchy for strongly correlated systems
NASA Astrophysics Data System (ADS)
Zhu, Tianyu; de Silva, Piotr; van Aggelen, Helen; Van Voorhis, Troy
2016-05-01
Density functional theory (DFT) is the de facto method for the electronic structure of weakly correlated systems. But for strongly correlated materials, common density functional approximations break down. Here, we derive a many-electron expansion (MEE) in DFT that accounts for successive one-, two-, three-, ... particle interactions within the system. To compute the correction terms, the density is first decomposed into a sum of localized, nodeless one-electron densities (ρi). These one-electron densities are used to construct relevant two- (ρi+ρj ), three- (ρi+ρj+ρk ), ... electron densities. Numerically exact results for these few-particle densities can then be used to correct an approximate density functional via any of several many-body expansions. We show that the resulting hierarchy gives accurate results for several important model systems: the Hubbard and Peierls-Hubbard models in 1D and the pure Hubbard model in 2D. We further show that the method is numerically convergent for strongly correlated systems: applying successively higher order corrections leads to systematic improvement of the results. MEE thus provides a hierarchy of density functional approximations that applies to both weakly and strongly correlated systems.
Dolgounitcheva, O; Díaz-Tinoco, Manuel; Zakrzewski, V G; Richard, Ryan M; Marom, Noa; Sherrill, C David; Ortiz, J V
2016-02-01
Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail. PMID:26730459
Electron and ion densities in interstellar clouds
NASA Technical Reports Server (NTRS)
Glassgold, A. E.; Langer, W. D.
1974-01-01
A quantitative theory of ionization in diffuse clouds is developed which includes H(+) charge exchange with O. Dissociative charge exchange of He(+) with H2 plays an important role in the densities of H(+) and He(+). The abundance of HD is also discussed.
Gutzwiller density functional theory for correlated electron systems
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.
Accurate calculation of phase shifts for electron collisions with positive ions
NASA Astrophysics Data System (ADS)
Gien, T. T.
2003-06-01
The Harris-Nesbet variational method was considered for the calculation of phase shifts of electron collisions with hydrogen-like ions (Li2+, Be3+, and B4+). Calculations were carried out for both singlet and triplet scattering. Very accurate results of phase shift of electron collisions with these ionic targets were obtained for the first time for partial waves of L up to six. The phase shifts that we obtained for low partial wave (S, P, and D) scattering were compared with those available in the literature by a few other research groups employing different numerical methods.
Accurate lifetime measurements for the noble gases by the electron beam alignment technique
NASA Astrophysics Data System (ADS)
Gorny, M. B.; Kazantsev, S. A.; Matisov, B. G.; Polezhaevs, N. T.
1985-03-01
Accurate lifetime measurement for the 41 P 1, 41 D 2, 51 D 2 helium and the atomic 2 p and 3 p states of other noble gases was performed by the low energy electron beam alignment technique. An account of the influence of magnetic field on the electron path was made to obtain the real Hanle signal shape. The influence of the radiation trapping in the collision chamber was analysed with regard to the metastables diffusion. The experimental data were compared with the results of other methods of the lifetime determination.
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.
NASA Astrophysics Data System (ADS)
Nakamura, Keiji; Zhang, Qi; Sugai, Hideo
2009-10-01
Technologies of plasma monitoring are important for accurate plasma control. We have developed a frequency shift probe, and the probe enables us to measure an electron density from variation of resonance frequency of the probe head similarly to the hairpin probe. A plane structure of the probe head make it possible to minimizes disturbance to the processing plasma, and the probe is applicable to a reactive polymer-deposition plasmas since the polymer has no significant effects on the resonance frequency. The electron density is usually obtained from a plasma-induced shift of the probe resonance frequency, however influences of a sheath around the probe should been considered for more precise density measurements. In this work, sheath effects on the frequency shift probe were investigated, and the frequency shift probe was applied to measure a electron temperature using the sheath effects. As the sheath thickness increased, the resonance frequency decreased, and the sheath effect is enhanced depending on probe structure. Since the sheath width is proportional to Debye length, the probe resonance frequency depends on electron density and electron temperature, suggesting that resonance frequencies obtained in two probes having different sheath dependence gives an unique solution of the density and temperature of electrons.
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.
iTagPlot: an accurate computation and interactive drawing tool for tag density plot
Kim, Sung-Hwan; Ezenwoye, Onyeka; Cho, Hwan-Gue; Robertson, Keith D.; Choi, Jeong-Hyeon
2015-01-01
Motivation: Tag density plots are very important to intuitively reveal biological phenomena from capture-based sequencing data by visualizing the normalized read depth in a region. Results: We have developed iTagPlot to compute tag density across functional features in parallel using multicores and a grid engine and to interactively explore it in a graphical user interface. It allows us to stratify features by defining groups based on biological function and measurement, summary statistics and unsupervised clustering. Availability and implementation: http://sourceforge.net/projects/itagplot/. Contact: jechoi@gru.edu and jeochoi@gmail.com Supplementary information: Supplementary data are available at Bioinformatics online. PMID:25792550
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.
Sokkar, T Z N; El-Farahaty, K A; El-Bakary, M A; Omar, E Z; Hamza, A A
2016-05-01
A modified method was suggested to improve the performance of the Pluta microscope in its nonduplicated mode in the calculation of the areal craze density especially, for relatively low draw ratio (low areal craze density). This method decreases the error that is resulted from the similarity between the formed crazes and the dark fringes of the interference pattern. Furthermore, an accurate method to calculate the birefringence and the orientation function of the drawn fibers via nonduplicated Pluta polarizing interference microscope for high areal craze density (high draw ratio) was suggested. The advantage of the suggested method is to relate the optomechanical properties of the tested fiber with the areal craze density, for the same region of the fiber material. Microsc. Res. Tech. 79:422-430, 2016. © 2016 Wiley Periodicals, Inc. PMID:26920339
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.
Picosecond imaging of low-density plasmas by electron deflectometry.
Centurion, M; Reckenthaeler, P; Krausz, F; Fill, E E
2009-02-15
We have imaged optical-field ionized plasmas with electron densities as low as 10(13) cm(-3) on a picosecond timescale using ultrashort electron pulses. Electric fields generated by the separation of charges are imprinted on a 20 keV probe electron pulse and reveal a cloud of electrons expanding away from a positively charged plasma core. Our method allows for a direct measurement of the electron energy required to escape the plasma and the total charge. Simulations reproduce the main features of the experiment and allow determination of the energy of the electrons. PMID:19373367
[The reconstruction of welding arc 3D electron density distribution based on Stark broadening].
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
A determination of the current density in electron beams
NASA Technical Reports Server (NTRS)
Beil, R. J.
1982-01-01
Current gathering rotating probe techniques were used to examine the envelope shape and power density profile of electron beams used in electron beam welding devices. The electron power density contours which determine the shape of the weld vapor cavity, penetration, and local heat distribution were considered. A mathematical analysis consistent with a rotating probe technique necessary to determine the current density distribution (assumed symmetrically radial) in a cross-section of the beam is provided. An explanation of the experimental technique for obtaining data, a BASIC language computer program to determine the current density from the data, and a study indicating the level of confidence to be associated with results obtained are also provided. An example of the application of the analysis to some experimental electron beam data is included.
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.
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.
Electron density profile description in the international reference ionosphere
NASA Technical Reports Server (NTRS)
Rawer, K.; Bilitza, D.
1989-01-01
Problems encountered during efforts to reformulate the IRI description of the electron density profile are examined. Consideration is given to Booker's (1979) proposal that the unique, analytic profile functions should cover the entire ionospheric height range. The IRI topside model is reviewed and the electron density profile of the middle and lower ionosphere are discussed. Rawer's (1983) procedure for combining the topside, middle, and lower ionospheric profiles into one analytic profile is reviewed.
Electron density profile description in the international reference ionosphere
NASA Astrophysics Data System (ADS)
Rawer, K.; Bilitza, D.
1989-10-01
Problems encountered during efforts to reformulate the IRI description of the electron density profile are examined. Consideration is given to Booker's (1979) proposal that the unique, analytic profile functions should cover the entire ionospheric height range. The IRI topside model is reviewed and the electron density profile of the middle and lower ionosphere are discussed. Rawer's (1983) procedure for combining the topside, middle, and lower ionospheric profiles into one analytic profile is reviewed.
Calbo, Joaquín; Ortí, Enrique; Sancho-García, Juan C; Aragó, Juan
2015-03-10
In this work, we present a thorough assessment of the performance of some representative double-hybrid density functionals (revPBE0-DH-NL and B2PLYP-NL) as well as their parent hybrid and GGA counterparts, in combination with the most modern version of the nonlocal (NL) van der Waals correction to describe very large weakly interacting molecular systems dominated by noncovalent interactions. Prior to the assessment, an accurate and homogeneous set of reference interaction energies was computed for the supramolecular complexes constituting the L7 and S12L data sets by using the novel, precise, and efficient DLPNO-CCSD(T) method at the complete basis set limit (CBS). The correction of the basis set superposition error and the inclusion of the deformation energies (for the S12L set) have been crucial for obtaining precise DLPNO-CCSD(T)/CBS interaction energies. Among the density functionals evaluated, the double-hybrid revPBE0-DH-NL and B2PLYP-NL with the three-body dispersion correction provide remarkably accurate association energies very close to the chemical accuracy. Overall, the NL van der Waals approach combined with proper density functionals can be seen as an accurate and affordable computational tool for the modeling of large weakly bonded supramolecular systems. PMID:26579747
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.
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.
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
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
Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers
Hattne, Johan; Echols, Nathaniel; Tran, Rosalie; Kern, Jan; Gildea, Richard J.; Brewster, Aaron S.; Alonso-Mori, Roberto; Glöckner, Carina; Hellmich, Julia; Laksmono, Hartawan; Sierra, Raymond G.; Lassalle-Kaiser, Benedikt; Lampe, Alyssa; Han, Guangye; Gul, Sheraz; DiFiore, Dörte; Milathianaki, Despina; Fry, Alan R.; Miahnahri, Alan; White, William E.; Schafer, Donald W.; Seibert, M. Marvin; Koglin, Jason E.; Sokaras, Dimosthenis; Weng, Tsu-Chien; Sellberg, Jonas; Latimer, Matthew J.; Glatzel, Pieter; Zwart, Petrus H.; Grosse-Kunstleve, Ralf W.; Bogan, Michael J.; Messerschmidt, Marc; Williams, Garth J.; Boutet, Sébastien; Messinger, Johannes; Zouni, Athina; Yano, Junko; Bergmann, Uwe; Yachandra, Vittal K.; Adams, Paul D.; Sauter, Nicholas K.
2014-01-01
X-ray free-electron laser (XFEL) sources enable the use of crystallography to solve three-dimensional macromolecular structures under native conditions and free from radiation damage. Results to date, however, have been limited by the challenge of deriving accurate Bragg intensities from a heterogeneous population of microcrystals, while at the same time modeling the X-ray spectrum and detector geometry. Here we present a computational approach designed to extract statistically significant high-resolution signals from fewer diffraction measurements. PMID:24633409
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.
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.
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
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
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.
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.
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.
Accurate hydrogen bond energies within the density functional tight binding method.
Domínguez, A; Niehaus, T A; Frauenheim, T
2015-04-01
The density-functional-based tight-binding (DFTB) approach has been recently extended by incorporating one-center exchange-like terms in the expansion of the multicenter integrals. This goes beyond the Mulliken approximation and leads to a scheme which treats in a self-consistent way the fluctuations of the whole dual density matrix and not only its diagonal elements (Mulliken charges). To date, only the performance of this new formalism to reproduce excited-state properties has been assessed (Domínguez et al. J. Chem. Theory Comput., 2013, 9, 4901-4914). Here we study the effect of our corrections on the computation of hydrogen bond energies for water clusters and water-containing systems. The limitations of traditional DFTB to reproduce hydrogen bonds has been acknowledged often. We compare our results for a set of 22 small water clusters and water-containing systems as well as for five water hexadecamers to those obtained with the DFTB3 method. Additionally, we combine our extension with a third-order energy expansion in the charge fluctuations. Our results show that the new formalisms significantly improve upon original DFTB. PMID:25763597
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.
Tomography of the ionospheric electron density with geostatistical inversion
NASA Astrophysics Data System (ADS)
Minkwitz, D.; van den Boogaart, K. G.; Gerzen, T.; Hoque, M.
2015-08-01
In relation to satellite applications like global navigation satellite systems (GNSS) and remote sensing, the electron density distribution of the ionosphere has significant influence on trans-ionospheric radio signal propagation. In this paper, we develop a novel ionospheric tomography approach providing the estimation of the electron density's spatial covariance and based on a best linear unbiased estimator of the 3-D electron density. Therefore a non-stationary and anisotropic covariance model is set up and its parameters are determined within a maximum-likelihood approach incorporating GNSS total electron content measurements and the NeQuick model as background. As a first assessment this 3-D simple kriging approach is applied to a part of Europe. We illustrate the estimated covariance model revealing the different correlation lengths in latitude and longitude direction and its non-stationarity. Furthermore, we show promising improvements of the reconstructed electron densities compared to the background model through the validation of the ionosondes Rome, Italy (RO041), and Dourbes, Belgium (DB049), with electron density profiles for 1 day.
Electron trapping and acceleration across a parabolic plasma density profile.
Kim, J U; Hafz, N; Suk, H
2004-02-01
It is known that as a laser wakefield passes through a downward density transition in a plasma some portion of the background electrons are trapped in the laser wakefield and the trapped electrons are accelerated to relativistic high energies over a very short distance. In this study, by using a two-dimensional (2D) particle-in-cell (PIC) simulation, we suggest an experimental scheme that can manipulate electron trapping and acceleration across a parabolic plasma density channel, which is easier to produce and more feasible to apply to the laser wakefield acceleration experiments. In this study, 2D PIC simulation results for the physical characteristics of the electron bunches that are emitted from the parabolic density plasma channel are reported in great detail. PMID:14995568
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
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
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.
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.
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,
NASA Astrophysics Data System (ADS)
Roquet, F.; Madec, G.; McDougall, Trevor J.; Barker, Paul M.
2015-06-01
A new set of approximations to the standard TEOS-10 equation of state are presented. These follow a polynomial form, making it computationally efficient for use in numerical ocean models. Two versions are provided, the first being a fit of density for Boussinesq ocean models, and the second fitting specific volume which is more suitable for compressible models. Both versions are given as the sum of a vertical reference profile (6th-order polynomial) and an anomaly (52-term polynomial, cubic in pressure), with relative errors of ∼0.1% on the thermal expansion coefficients. A 75-term polynomial expression is also presented for computing specific volume, with a better accuracy than the existing TEOS-10 48-term rational approximation, especially regarding the sound speed, and it is suggested that this expression represents a valuable approximation of the TEOS-10 equation of state for hydrographic data analysis. In the last section, practical aspects about the implementation of TEOS-10 in ocean models are discussed.
A Method to Improve Electron Density Measurement of Cone-Beam CT Using Dual Energy Technique
Men, Kuo; Dai, Jian-Rong; Li, Ming-Hui; Chen, Xin-Yuan; Zhang, Ke; Tian, Yuan; Huang, Peng; Xu, Ying-Jie
2015-01-01
Purpose. To develop a dual energy imaging method to improve the accuracy of electron density measurement with a cone-beam CT (CBCT) device. Materials and Methods. The imaging system is the XVI CBCT system on Elekta Synergy linac. Projection data were acquired with the high and low energy X-ray, respectively, to set up a basis material decomposition model. Virtual phantom simulation and phantoms experiments were carried out for quantitative evaluation of the method. Phantoms were also scanned twice with the high and low energy X-ray, respectively. The data were decomposed into projections of the two basis material coefficients according to the model set up earlier. The two sets of decomposed projections were used to reconstruct CBCT images of the basis material coefficients. Then, the images of electron densities were calculated with these CBCT images. Results. The difference between the calculated and theoretical values was within 2% and the correlation coefficient of them was about 1.0. The dual energy imaging method obtained more accurate electron density values and reduced the beam hardening artifacts obviously. Conclusion. A novel dual energy CBCT imaging method to calculate the electron densities was developed. It can acquire more accurate values and provide a platform potentially for dose calculation. PMID:26346510
Density-shear instability in electron magneto-hydrodynamics
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.
Ab-initio Calculations of Accurate Electronic Properties of Wurzite AlN
NASA Astrophysics Data System (ADS)
Nwigboji, Ifeanyi; Malozovsky, Yuriy; Bagayoko, Diola; Bagayoko Research Group Team
2014-03-01
We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of wurtzite Aluminum Nitride (w-AlN). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably obtains the minima of the occupied energies; these minima provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. Our preliminary results for w-AlN show that w-AlN has a direct band gap of 5.82 eV at the Γ point. The preliminary energy bands were obtained with a basis set comprising 48 functions. None of the several, larger basis sets tested to date led to occupied energies lower than those obtained with the above 48. While most previous LDA calculations are 2 eV smaller or more than the experimental value of 5.9 eV that is in excellent agreement with our finding, considering the typical experimental uncertainty of 0.2 eV for absorption measurements on AlN. We also discuss our calculated density of states (DOS) and partial densities of states (pDOS).
Contemporary X-ray electron-density studies using synchrotron radiation
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
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.
Proton cooling in ultracold low-density electron gas
NASA Astrophysics Data System (ADS)
Bobrov, A. A.; Bronin, S. Y.; Manykin, E. A.; Zelener, B. B.; Zelener, B. V.; Khikhlukha, D. R.
2015-11-01
A sole proton energy loss processes in an electron gas and the dependence of these processes on temperature and magnetic field are studied using molecular dynamics techniques in present work. It appears that for electron temperatures less than 100 K many body collisions affect the proton energy loss and these collisions must be taken into account. The influence of a strong magnetic field on the relaxation processes is also considered in this work. Calculations were performed for electron densities 10 cm-3, magnetic field 1-3 Tesla, electron temperatures 10-50 K, initial proton energies 100-10000 K.
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.
Electron density spatial profiles of the DCP source
NASA Astrophysics Data System (ADS)
Zander, Andrew T.; Miller, Myron H.
Electron densities are measured in the high current, analytical and intervening zones of a DCP whose operating parameters are systematically varied. Detailed Ne distribution profiles are obtained for various sleeve flow, nebulizer flow, arc current and matrix concentration regimes. Flowing argon is found to establish a thermal pinch in the high current zone and to steepen gradients in plasmas employed for spectrochemical analysis. The distinctive electron density distributions in the DCP are more sensitive to modulation of gas flow variables than to changes in arc current. Magnetic pressure has no discernible role in pinch formation. Electron densities in spectroscopic regions are minimally affected by easily ionized or other matrix constituents at usual analytical concentrations.
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.
Electron temperature and density relationships in coronal mass ejections
NASA Technical Reports Server (NTRS)
Hammond, C. M.; Phillips, J. L.; Balogh, A.
1995-01-01
We examine 10 coronal mass ejections from the in-ecliptic portion of the Ulysses mission. Five of these CMEs are magnetic clouds. In each case we observe an inverse relationship between electron temperature and density. For protons this relationship is less clear. Earlier work has shown a similar inverse relationship for electrons inside magnetic clouds and interpreted it to mean that the polytropic index governing the expansion of electrons is less than unity. This requires electrons to be heated as the CME expands. We offer an alternative view that the inverse relationship between electron temperature and density is caused by more rapid cooling of the denser plasma through collisions. More rapid cooling of denser plasma has been shown for 1 AU measurements in the solar wind. As evidence for this hypothesis we show that the denser plasma inside the CMEs tends to be more isotropic indicating a different history of collisions for the dense plasma. Thus, although the electron temperature inside CMEs consistently shows an inverse correlation with the density, this is not an indication of the polytropic index of the plasma but instead supports the idea of collisional modification of the electrons during their transit from the sun.
Electron density in the cusp ionosphere: increase or depletion?
NASA Astrophysics Data System (ADS)
Pitout, Frédéric; Blelly, Pierre-Louis
2003-07-01
Radar observations indicate that the electron density may decrease significantly in the cusp ionosphere, despite the intense precipitation of low-energy electrons originating from the magnetosheath. We have modeled the ionospheric footprints of the cusp and mantle regions, and we focus on the two rival processes acting pro and con the electron density build-up in those regions of intense precipitation, which also happened to be regions of strong electric field. On one hand, the precipitation provides the ionosphere with electrons; on the other hand, the strong electric field heats up the ion population, stimulating the production of NO+. A fraction of the NO+ produced then feeds the electron-consuming chemical reaction NO+ + e- -> NO in the F1-region, although this reaction is not favored in presence of a high electron temperature. We investigate various combinations of E-field and initial electron densities. Our simulations clearly show that the overall result depends on the origin of the flux tube, which eventually opens in the cusp region. We interpret our results in terms of seasonal effects, IMF-By and MLT dependence.
Comparison between GPS radio occultation electron densities and in situ satellite observations
NASA Astrophysics Data System (ADS)
Pedatella, N. M.; Yue, X.; Schreiner, W. S.
2015-06-01
Constellation Observing System for Meteorology, Ionosphere, and Climate (COSMIC) Global Positioning System (GPS) radio occultation (RO) electron densities are compared with collocated in situ observations from the CHAllenging Minisatellite Payload (CHAMP) and Communications/Navigation Outage Forecasting System (C/NOFS) satellites. The comparison is restricted to observations occurring within 2° latitude and longitude and 15 min local time. The in situ observations occur at altitudes of ˜300-800 km, and the results of the present study represent the first global comparison of COSMIC electron densities at altitudes ranging from near the F region peak to the topside ionosphere. The correlation coefficient between the COSMIC and in situ observations is greater than 0.90, indicating an overall good agreement between GPS RO electron densities and CHAMP and C/NOFS satellite observations. Furthermore, when averaged over all latitudes and local times, we find a near-zero mean bias and root-mean-square difference of typically less than ±30% between the COSMIC electron densities and collocated in situ observations. The overall good agreement demonstrates that the COSMIC GPS RO observations provide an accurate measure of electron density in the topside ionosphere. The results also reveal a systematic structure to the error in the equatorial and low-latitude daytime ionosphere. This structure is related to the equatorial ionization anomaly and is consistent with the error introduced by the Abel inversion spherical symmetry assumption used to retrieve the COSMIC electron density profiles. The present study thus provides direct observational evidence of the Abel inversion error on GPS RO electron densities.
Optimal-transport formulation of electronic density-functional theory
NASA Astrophysics Data System (ADS)
Buttazzo, Giuseppe; De Pascale, Luigi; Gori-Giorgi, Paola
2012-06-01
The most challenging scenario for Kohn-Sham density-functional theory, that is, when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well-established field of mathematics and economics. In practice, we show that to solve the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N-1 times the density ρ into itself, with the cost function given by the Coulomb repulsion. We use this link to set the strong-interaction limit of density-functional theory on firm ground and to discuss the potential practical aspects of this reformulation.
Steele, Mark A.; Forrester, Graham E.
2005-01-01
Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721
Steele, Mark A; Forrester, Graham E
2005-09-20
Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721
NASA Astrophysics Data System (ADS)
Skone, Jonathan; Govoni, Marco; Galli, Giulia
2015-03-01
Building upon a recently proposed self-consistent hybrid (sc-hybrid) functional, where the optimal dielectric screening is included self-consistently, we propose an improved form by incorporating range-separation of the exchange part. We discuss the choice of the non-empirical parameters defining range separation, and we present results for condensed media including semiconductors, amorphous insulators, and molecular crystals. We find that the range-separated sc-hybrid functional further improves upon the electronic gaps obtained with full-range sc-hybrids, thus providing an accurate functional for high throughput band gap engineering. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and ARL Grant Number W911NF-12-2-0023.
Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio
NASA Astrophysics Data System (ADS)
Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V.
2015-07-01
A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of 14NH3, 15NH3, 14ND3 and 15ND3 is carried out variationally using the TROVE approach. Variational calculations are robust and accurate, offering a new way to compute sensitivity coefficients. Particular attention is paid to the Δk = ±3 transitions between the accidentally coinciding rotation-inversion energy levels of the ν2 = 0+, 0-, 1+ and 1- states, and the inversion transitions in the ν4 = 1 state affected by the `giant' l-type doubling effect. These transitions exhibit highly anomalous sensitivities, thus appearing as promising probes of a possible cosmological variation of the proton-to-electron mass ratio μ. Moreover, a simultaneous comparison of the calculated sensitivities reveals a sizeable isotopic dependence which could aid an exclusive ammonia detection.
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.
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.
Image of electron densities from line and plane projections
NASA Astrophysics Data System (ADS)
Kontrym-Sznajd, G.; Samsel-Czekała, M.; Biasini, M.
2008-04-01
We compare Fourier transforms with orthogonal polynomials techniques applied in reconstructing three-dimensional electron-positron momentum densities from two-dimensional angular correlation of annihilation radiation (2D-ACAR) spectra and electron momentum densities from one-dimensional Compton profiles (1D-CP). In the case of Fourier transforms, we show results for two different algorithms: filtered back projection and Fourier-Bessel method. These techniques are presented for 2D-ACAR spectra in Y, ErGa3 and model profiles.
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
Ab-initio Calculations of Accurate Electronic Properties of ZnS
NASA Astrophysics Data System (ADS)
Khamala, Bethuel; Franklin, Loushanda; Malozovski, Yuriy; Stewart, Anthony; Bagayoko, Diola; Bagayoko Research Group Team
2014-03-01
We present the results from ab-initio, self consistent, local density approximation (LDA) calculations of the electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial orbitals. Our calculated, direct gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and total energies that agree very well with available, corresponding experimental results. Acknowledgement: This research is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE-NA0001861), LaSPACE, and LONI-SUBR.
Sutton, Christopher; Gray, Matthew T.; Brunsfeld, Max; Parrish, Robert M.; Sherrill, C. David; Sears, John S.; Brédas, Jean-Luc E-mail: thomas.koerzdoerfer@uni-potsdam.de; Körzdörfer, Thomas E-mail: thomas.koerzdoerfer@uni-potsdam.de
2014-02-07
We investigate the torsion potentials in two prototypical π-conjugated polymers, polyacetylene and polydiacetylene, as a function of chain length using different flavors of density functional theory. Our study provides a quantitative analysis of the delocalization error in standard semilocal and hybrid density functionals and demonstrates how it can influence structural and thermodynamic properties. The delocalization error is quantified by evaluating the many-electron self-interaction error (MESIE) for fractional electron numbers, which allows us to establish a direct connection between the MESIE and the error in the torsion barriers. The use of non-empirically tuned long-range corrected hybrid functionals results in a very significant reduction of the MESIE and leads to an improved description of torsion barrier heights. In addition, we demonstrate how our analysis allows the determination of the effective conjugation length in polyacetylene and polydiacetylene chains.
Statistical quality indicators for electron-density maps
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.
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.
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.
SOLAR NEUTRINO PHYSICS OSCILLATIONS: SENSITIVITY TO THE ELECTRONIC DENSITY IN THE SUN'S CORE
Lopes, Ilidio; Turck-Chieze, Sylvaine E-mail: ilopes@uevora.pt
2013-03-01
Solar neutrinos coming from different nuclear reactions are now detected with high statistics. Consequently, an accurate spectroscopic analysis of the neutrino fluxes arriving on Earth's detectors becomes available, in the context of neutrino oscillations. In this work, we explore the possibility of using this information to infer the radial profile of the electronic density in the solar core. So, we discuss the constraints on the Sun's density and chemical composition that can be determined from solar neutrino observations. This approach constitutes an independent and alternative diagnostic to the helioseismic investigations already done. The direct inversion method, which we propose to obtain the radial solar electronic density profile, is almost independent of the solar model.
Accurate simulation of the electron cloud in the Fermilab Main Injector with VORPAL
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.
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
Assessing the effect of electron density in photon dose calculations
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
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.
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.
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
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.
Determination of Plasma Electron Density from Optical Measurements
NASA Astrophysics Data System (ADS)
Neiswander, Brian; Matlis, Eric; Corke, Thomas
2009-11-01
Plasma has been shown to be effective in many flow control applications, but now may also find use in adaptive optics. Plasma's index of refraction is coupled with it's electron density which may be adjusted for adaptive control. An experimental setup to verify the relation between plasma electron density, pressure, and voltage is presented. A non-thermal DBD plasma cell is created by evacuating air and applying a voltage potential between two conducting glass slides. Plasma forms in the chamber between the glass and the applied voltage potential controls the electron density. A HeNe laser is passed through the plasma cell and then focused onto a duo-lateral position sensing device (PSD). The plasma cell is oriented at an angle to the laser's beam and so changes in the plasma's index of refraction produce lateral translations in the beam position. Differences in the PSD output with and without plasma provides for the calculation of the electron density averaged over the beam spot area. The data from this experiment will be used to further develop an adaptive plasma lens for wavefront aberration corrections.
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.
FMCW Reflectometry for Electron Density Measurements on LTX
NASA Astrophysics Data System (ADS)
Kubota, S.; Nguyen, X. V.; Peebles, W. A.; Majeski, R.; Kaita, R.
2012-10-01
An FMCW (frequency-modulated continuous-wave) reflectometer is being developed and installed on the Lithium Tokamak Experiment (LTX). The initial system will have two channels covering 13.5--33 GHz for (O-mode) electron density measurements in the range of 0.2-1.3x10^13 cm-3. The reflectometer is designed to provide electron density profile measurements for fueling studies using the molecular cluster injector (MCI), the supersonic gas injector (SGI), as well as external gas puffing. The ultrafast time resolution >=4 μs allows tracking of both the fast evolution of the density profile as well as fluctuations. A future third channel will extend the frequency range to 53 GHz for coverage up to 3.5x10^13 cm-3. The system design, along with simulations using ray tracing and 2-D full-wave codes showing the measurement capabilities and data as available, will be presented.
Fast electronic resistance switching involving hidden charge density wave states
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
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.
Fast electronic resistance switching involving hidden charge density wave states.
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
Komasa, J; Słupski, R; Jankowski, K; Wasilewski, J; Teale, A M
2013-04-28
Benchmark results for electron densities in the ground states of Li(-), Be, C(2+), Ne(6+), and Ar(14+) have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne(6+), and Ar(14+), the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981)], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging. PMID:23635137
High accuracy ab initio studies of electron-densities for the ground state of Be-like atomic systems
NASA Astrophysics Data System (ADS)
Komasa, J.; Słupski, R.; Jankowski, K.; Wasilewski, J.; Teale, A. M.
2013-04-01
Benchmark results for electron densities in the ground states of Li-, Be, C2+, Ne6+, and Ar14+ have been generated from very accurate variational wave functions represented in terms of extensive basis sets of exponentially correlated Gaussian functions. For Ne6+, and Ar14+, the upper bounds to the energies improve over previous results known from the literature. For the remaining systems our bounds are from 0.1 to 1.1 μhartree higher than the most accurate ones. We present in graphical and, partially, numerical form results both for the radial electron densities and for the difference radial density distributions (DRD) (defined with respect to the Hartree-Fock radial density) that highlight the impact of correlation effects on electron densities. Next, we have employed these DRD distributions in studies of the performance of several broadly used orbital-based quantum-chemical methods in accounting for correlation effects on the density. Our computed benchmark densities for Be have been also applied for testing the possibility of using the mathematically strict result concerning exact atomic electron densities, obtained by Ahlrichs et al. [Phys. Rev. A 23, 2106 (1981), 10.1103/PhysRevA.23.2106], for the determination of the reliability range of computed densities in the long-range asymptotic region. The results obtained for Be are encouraging.
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
NASA Astrophysics Data System (ADS)
Aragon-Angel, A.; Liou, Y.-A.; Lee, C.-C.; Reinisch, B. W.; HernáNdez-Pajares, M.; Juan, M.; Sanz, J.
2011-10-01
Inversion techniques applied to GPS-LEO radio occultation data allow the retrieval of accurate and worldwide-distributed refractivity profiles, which, in the case of the ionosphere, can be converted into electron densities providing information regarding the electron content distribution in this atmospheric region. In order to guarantee the accuracy of the electron density retrievals, two key points should be taken into account: the horizontal gradients of the electronic distribution and the topside electron content above the LEO orbit. The deployment in April 2006 of the satellite Constellation Observing System for Meteorology Ionosphere and Climate (FORMOSAT-3/COSMIC), carrying GPS receivers on board, provides valuable radio occultation data with global and almost uniform coverage overcoming the sparsity of data from previous LEO missions (for instance, GPS/MET, CHAMP, and SAC-C). This is also one of the main limitations of other sources providing direct observations, such as ionosondes. In this study, the improved Abel transform inversion is used to analyze derived ionospheric electron density profiles of the whole year 2007 in a scenario with very high electron density gradients: The neighboring area of Jicamarca (76.9°W, 12°S, dip latitude: 1°N), Perú, located at very low latitude and close to the geomagnetic equator, and the influence of the Appleton-Hartree equatorial anomaly (Davies, 1990). Moreover, different strategies to account for the topside electron content in the occultation data inversion are compared and discussed, taking advantage of the availability of FORMOSAT-3/COSMIC data sets and manually calibrated measurements from Jicamarca DPS. Statistical results show that for the current scenario the improvements are only about 10%, evidencing that the lack of colocation is one important source of error for the classical Abel inversion. Implications with respect to the plasmaspheric contribution have been derived from this data set analysis, in
Differentiability of Lieb functional in electronic density functional theory
NASA Astrophysics Data System (ADS)
Lammert, Paul E.
A solid understanding of the Lieb functional FL is important because of its centrality in the foundations of electronic density functional theory. A basic question is whether directional derivatives of FL at an ensemble-V-representable density are given by (minus) the potential. A widely accepted purported proof that FL is Gâteaux differentiable at EV-representable densities would say, ?yes.? But that proof is fallacious, as shown here. FL is not Gâteaux differentiable in the normal sense, nor is it continuous. By means of a constructive approach, however, we are able to show that the derivative of FL at an EV-representable density ?0 in the direction of ?1 is given by the potential if ?0 and ?1 are everywhere strictly greater than zero, and they and the ground state wave function have square integrable derivatives through second order.
Collimated fast electron beam generation in critical density plasma
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.
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.
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
Jiang, Bin; Guo, Hua
2016-08-01
In search for an accurate description of the dissociative chemisorption of water on the Ni(111) surface, we report a new nine-dimensional potential energy surface (PES) based on a large number of density functional theory points using the RPBE functional. Seven-dimensional quantum dynamical calculations have been carried out on the RPBE PES, followed by site averaging and lattice effect corrections, yielding sticking probabilities that are compared with both the previous theoretical results based on a PW91 PES and experiment. It is shown that the RPBE functional increases the reaction barrier, but has otherwise a minor impact on the PES topography. Better agreement with experimental results is obtained with the new PES, but the agreement is still not quantitative. Possible sources of the remaining discrepancies are discussed. PMID:27436348
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
NASA Astrophysics Data System (ADS)
Zhao, P. W.; Song, L. S.; Sun, B.; Geissel, H.; Meng, J.
2012-12-01
The covariant density functional theory with the point-coupling interaction PC-PK1 is compared with new and accurate experimental masses in the element range from 50 to 91. The experimental data are from a mass measurement performed with the storage ring mass spectrometry at Gesellschaft für Schwerionenforschung (GSI) [Chen , Nucl. Phys. ANUPABL0375-947410.1016/j.nuclphysa.2012.03.002 882, 71 (2012)]. Although the microscopic theory contains only 11 parameters, it agrees well with the experimental data. The comparison is characterized by a rms deviation of 0.859 MeV. For even-even nuclei, the theory agrees within about 600 keV. Larger deviations are observed in this comparison for the odd-A and odd-odd nuclei. Improvements and possible reasons for the deviations are discussed in this contribution as well.
C library for topological study of the electronic charge density.
Vega, David; Aray, Yosslen; Rodríguez, Jesús
2012-12-01
The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. PMID:22865338
Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa
2016-02-01
The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609
Meek, Garrett A; Levine, Benjamin G
2014-07-01
Spikes in the time-derivative coupling (TDC) near surface crossings make the accurate integration of the time-dependent Schrödinger equation in nonadiabatic molecular dynamics simulations a challenge. To address this issue, we present an approximation to the TDC based on a norm-preserving interpolation (NPI) of the adiabatic electronic wave functions within each time step. We apply NPI and two other schemes for computing the TDC in numerical simulations of the Landau-Zener model, comparing the simulated transfer probabilities to the exact solution. Though NPI does not require the analytical calculation of nonadiabatic coupling matrix elements, it consistently yields unsigned population transfer probability errors of ∼0.001, whereas analytical calculation of the TDC yields errors of 0.0-1.0 depending on the time step, the offset of the maximum in the TDC from the beginning of the time step, and the coupling strength. The approximation of Hammes-Schiffer and Tully yields errors intermediate between NPI and the analytical scheme. PMID:26279558
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.
Statistical quality indicators for electron-density maps
Tickle, Ian J.
2012-01-01
The commonly used validation metrics for the local agreement of a structure model with the observed electron density, namely the real-space R (RSR) and the real-space correlation coefficient (RSCC), are reviewed. It is argued that the primary goal of all validation techniques is to verify the accuracy of the model, since precision is an inherent property of the crystal and the data. It is demonstrated that the principal weakness of both of the above metrics is their inability to distinguish the accuracy of the model from its precision. Furthermore, neither of these metrics in their usual implementation indicate the statistical significance of the result. The statistical properties of electron-density maps are reviewed and an improved alternative likelihood-based metric is suggested. This leads naturally to a χ2 significance test of the difference density using the real-space difference density Z score (RSZD). This is a metric purely of the local model accuracy, as required for effective model validation and structure optimization by practising crystallographers prior to submission of a structure model to the PDB. A new real-space observed density Z score (RSZO) is also proposed; this is a metric purely of the model precision, as a substitute for other precision metrics such as the B factor. PMID:22505266
Assisted assignment of ligands corresponding to unknown electron density.
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.
Diestler, D J
2012-03-22
The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)),
NASA Astrophysics Data System (ADS)
Hiraiwa, Atsushi; Nishida, Akio
2012-03-01
The control of line-edge or line-width roughness (LER/LWR) is a challenge especially for future devices that are fabricated using extreme-ultraviolet lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate image processing prior to analyses. In order to achieve this, the authors simulated SEM images using the Monte-Carlo method and detected line edges in experimental and these theoretical images after noise filtering using new imageanalysis software. The validity of these simulation and software was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with the number NPIX,X of averaged pixels but turned to increase for relatively large NPIX,X's. Real LER/LWR, however, remained unaffected. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed the real LER/LWR. As a result, the nominal variance of the real LWR, obtained using simple arithmetic, monotonically decreased with the number NPIX,L of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. var(φ) in this case decreased in an inverse proportion to the square root of NPIX,L according to the statistical mechanism clarified here. In this way, image processing has a marked effect on the LER/LWR analysis and needs to be much more cared and appropriately applied. All the aforementioned results not only constitute a solid basis of but improve previous empirical instructions for accurate analyses. The most important instruction is to avoid the longitudinal averaging and to crosswise average an optimized number of image pixels consulting the equation derived in this
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
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.
YUP.SCX: Coaxing Atomic Models into Medium Resolution Electron Density Maps
Tan, Robert K.-Z.; Devkota, Batsal; Harvey, Stephen C.
2008-01-01
The structures of large macromolecular complexes in different functional states can be determined by cryo-electron microscopy, which yields electron density maps of low to intermediate resolutions. The maps can be combined with high-resolution atomic structures of components of the complex, to produce a model for the complex that is more accurate than the formal resolution of the map. To this end, methods have been developed to dock atomic models into density maps rigidly or flexibly, and to refine a docked model so as to optimize the fit of the atomic model into the map. We have developed a new refinement method called YUP.SCX. The electron density map is converted into a component of the potential energy function to which terms for stereochemical restraints and volume exclusion are added. The potential energy function is then minimized (using simulated annealing) to yield a stereochemically-restrained atomic structure that fits into the electron density map optimally. We used this procedure to construct an atomic model of the 70S ribosome in the pre-accommodation state. Although some atoms are displaced by as much as 33 Å, they divide themselves into nearly rigid fragments along natural boundaries with smooth transitions between the fragments. PMID:18572416
NASA Astrophysics Data System (ADS)
Zhu, Peng; Zhou, Chen; Zhang, Yuannong; Yang, Guobin; Jiang, Chunhua; Sun, Hengqing; Cui, Xiao
2015-07-01
Ionospheric backscatter sounding transmits HF (3-30 MHz) radio wave obliquely into ionosphere and receives echoes backscattered from remote ground. Due to the focusing effect, the echoes form leading edge on the swept frequency backscatter ionogram (BSI). This kind of backscatter ionogram contains plentiful ionospheric information, such as electron density, radio wave propagation modes and maximum usage frequency (MUF). By inversion algorithm, the backscatter ionogram can provide two-dimensional electron density profile (EDP) down range. In this paper, we propose an ionospheric F2 region EDP inversion algorithm. By utilizing the F2 bottomside electron density profile represented by the International Reference Ionosphere (IRI) model and ray tracing techniques, this approach inverts the leading edge of the backscatter ionogram to two dimensional F region EDP. Results of validation experiments demonstrate that the inverted ionospheric EDPs show good agreement with the results of vertical ionosonde and provide reliable information of ionosphere. Thus the proposed inversion algorithm provide an effective and accurate method for achieving large scale and remote ionospheric electron density structure.
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.
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.
The variational two-electron reduced-density-matrix method for extended systems
NASA Astrophysics Data System (ADS)
Rubin, Nicholas C.
In this thesis we develop the variational two-electron reduced-density-matrix method for extended systems. Extended systems are represented in two ways: i) lattice models describing the dominant valence electronic structure with periodic boundaries to account for their extended nature and ii) a crystalline-orbital basis built from atomic orbitals using the generalization of molecular orbital theory to polymers. The first part of this thesis (Ch. 3--4) examines the performance of the variational 2-RDM method on lattice systems with tunable electron correlation. The first of these systems is the classic Hubbard model with linear and ladder lattice topologies. Because electron correlation functions, such as charge- and spin-ordering, are linear functions of the 2-RDM, the difference in electronic structure between one- and quasi-one-dimensional systems is accurately characterized. The second model contains only two-body interactions and is unique among typical spin models in that it does not have a mean-field reference wave function. The ground state wave functions from all Hamiltonians in the model have the same 1-electron reduced density matrix; consequently, one-electron theories are largely inapplicable. The superconducting eta-pairing ground states make the model a unique tool for demonstrating the necessary N-representability in highly correlated environments. The second part of this thesis (Ch. 5--6) develops a formalism for modeling materials by solving the full Schrodinger equation. Crystalline-orbital Hartree-Fock provides a set of orbitals and integral tensors for the variational 2-RDM method. We demonstrate that time-reversal symmetry, which is implicitly included in position space electronic structure calculations, must be explicitly included as an N-representability constraint on the 2-RDM when using a momentum space basis. The necessity of these equality constraints is demonstrated by the accurate recovery of the binding energy of two polymers and the
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.
Excess electrons in ice: a density functional theory study.
Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro
2014-02-21
We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals. PMID:24401958
Electron density fluctuations in a disturbed ionospheric environment
NASA Astrophysics Data System (ADS)
Huba, J. D.; Ganguli, G.
1988-01-01
Electron density fluctuations in the earth's ionosphere can adversely affect SDIO systems which involve electromagnetic wave propagation, e.g., laser beams. This is particularly true for severely disturbed ionospheric conditions produced by high-altitude nuclear explosions (HANEs). This paper briefly describes, in general terms, the HANE environment and the various plasma instabilities which could generate small-scale electron density irregularities. As an example, an analysis of a single instability, the lower-hybrid-drift instability, which is likely to be excited in the ionosphere following a high altitude burst. Both the linear and nonlinear behavior of this instability are discussed. It is shown how these results can be applied to potential SDIO laser systems in a HANE environment.
Spherical-Harmonic Decomposition for Molecular Recognition in Electron-Density Maps
DiMaio, Frank P.; Soni, Ameet B.; Phillips, George N.; Shavlik, Jude W.
2008-01-01
An important problem in high-throughput protein crystallography is constructing a protein model from an electron-density map. DiMaio et al. (2006) describe an automated approach to this otherwise time-consuming process. One important step involves searching the density map for many small protein fragments, or templates. The previous approach uses Fourier convolution to quickly compare some rotation of the template to the entire density map. We propose to instead use the spherical-harmonic decomposition of the template and of some region in the density map. In this new framework, we are able to eliminate areas of the map from the search process if they are unlikely to match to any templates. We design several “first-pass filters” for this elimination task, including one filter which uses a set of rotation-invariant descriptors (derived from the spherical-harmonic decomposition) of a sphere of density to train an accurate classifier. We show our new template-matching method improves accuracy and reduces running time, compared to our previous approach. Protein models constructed using this matching also show significant accuracy improvement. We extend our method to produce a structural-homology detection algorithm that, due to its use of electron-density maps, is more sensitive than sequence-only methods. PMID:19517990
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.
Plasma actuator electron density measurement using microwave perturbation method
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.
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
Fe XXI as an electron density diagnostic in solar flares
NASA Technical Reports Server (NTRS)
Mason, H. E.; Doschek, G. A.; Feldman, U.; Bhatia, A. K.
1979-01-01
Atomic data have been calculated for Fe XXI, and the theoretical intensity ratios for many transitions are tabulated. Fe XXI lines in wavelength regions 1-25 A, 90-200 A, and 300-2500 A are discussed with reference to presently available solar and laboratory spectra. It is found that Fe XXI is an excellent density diagnostic for solar-flare and tokamak plasmas, when densities are in the range from 10 to the 11th to 10 to the 15th per cu cm. The theoretical calculations are applied to flare spectra obtained from OSO 5, and an electron density of less than 10 to the 13th per cu cm is deduced for a temperature of 10,000,000 K. The results are somewhat ambiguous in several cases because of the limited spectral and temporal resolution of these earlier spectrometers. However, the calculations will be important for forthcoming solar projects, such as the Solar Maximum Mission.
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
Simulations of Electron Density Perturbations in a Gas Discharge
NASA Astrophysics Data System (ADS)
Caplinger, James; Sotnikov, Vladimir; Main, Daniel
2015-11-01
Beginning with the idealized case of the Pierce diode, a series of particle-in-cell (PIC) simulations are conducted in order to characterize density perturbations in a laboratory gas discharge. This work is conducted to support future experimental investigations into electromagnetic scattering off of electron density perturbations excited by plasma flows. As a first step, 2D PIC simulations were conducted for the Pierce diode case, which is a simple model that exploits instabilities of a monochromatic electron beam between two grounded electrodes. These results were compared to the standard analytical solution. Departing from this idealized case we will include in the simulations electron-neutral collisions, particle creation from ionization, as well as an electric field generated by biased electrodes. A parameter study of electric field strength and collision frequency will be performed for values approaching the Pierce diode as well as extending to cases of expected laboratory parameters. If we can extract physical density spectra from simulations with parameters approaching experimental values, it may be possible to analyze electromagnetic scattering characteristics.
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.
An Overview of Ionospheric Electron Density Variations over Istanbul
NASA Astrophysics Data System (ADS)
Kaymaz, Zerefsan; Türk Katircioglu, Filiz; Ceren Moral, Aysegul; Emine Ceren Kalafatoglu Eyiguler, R. A..; Zabotin, Nikolai
2016-07-01
This study will present the temporal variations in electron density measured in Istanbul (42, 29) using Dynasonde observations. Dynasonde is a type of ionosonde that can measure the dynamics of the ionosphere. Istanbul Dynasonde was established in October 2012 and collecting data since then. The NeXtYZ software have been used to convert ionospheric signals into ionospheric data. In this study, among 72 outputs of ionospheric parameters, electron density, and critical frequency for F2 layer, and TEC have been studied to reveal the ionospheric variations over Istanbul. Statistics for seasonal, monthly and daily variations were obtained by scanning thorough about two years of ionograms. Four types of temporal variability were determined depending on the season and the time of the day. Gravity waves were detected very clearly in the ionograms at this mid-latitude station. In addition, magnetic substorm signatures on the electron density are clearly noticeable and are seen both positive and negative phases. In this talk we will give an overview of the results based on the first two years of the Dynasonde operation in Istanbul.
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.
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.
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.
Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa
2016-05-10
Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3. PMID:27058733
NASA Technical Reports Server (NTRS)
Honaker, W. C.; Hunter, W. W., Jr.; Woods, W. C.
1979-01-01
A series of experiments have been conducted at Langley Research Center to determine the feasibility of using electron-beam fluorescence to measure the free-stream static density of gaseous helium flow over a wide range of conditions. These experiments were conducted in the Langley hypersonic helium tunnel facility and its 3-inch prototype. Measurements were made for a range of stagnation pressures and temperatures and produced free-stream number densities of 1.53 x 10 to the 23rd to 1.25 x 10 to the 24th molecules/cu m and static temperatures from 2 K to 80 K. The results showed the collision quenching cross section to be 4.4 x 10 to the -15th sq cm at 1 K and to have a weak temperature dependence of T to the 1/6. With knowledge of these two values, the free-stream number density can be measured quite accurately.
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
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.
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.
Observed Variations of O5+ Velocity Distributions with Electron Density
NASA Astrophysics Data System (ADS)
Kohl, J. L.; Cranmer, S. R.; Frazin, R. A.; Miralles, M.; Strachan, L.
2001-05-01
The Ultraviolet Coronagraph Spectrometer (UVCS) on the SOHO satellite has been used to measure the line profiles of O~VI 103.2 and 103.7 nm versus heliographic height in a variety of coronal holes and streamers during the period from 1996 to 2001. Those observations have been used to derive velocity distributions in the line-of-sight direction, which is typically perpendicular to the apparent magnetic field direction. In the case of polar coronal holes at solar minimum, the electron density is the smallest observed and the most-probable speed is the largest observed reaching values as high as 500 km/s at the largest heights. The O5+ most-probable speed is much larger than the hydrogen speed in those structures. The ratio of O5+ to hydrogen most-probable speeds increases with height. In contrast, the O5+ values are much smaller than those of hydrogen at the base of high-latitude streamers and never reach the hydrogen values at any observed height. The electron density in those structures is much greater than in the solar minimum coronal holes. Other structures have intermediate values of the electron density and O5+ most-probable speeds. In general, the O5+ most-probable speed and its ratio to the hydrogen value seem to decrease with increasing density. This apparent observational correlation may be related to thermalization from higher collision rates or it might be related to the physical process that causes the extreme O5+ perpendicular heating. This work is supported by NASA under Grant NAG5-10093 to the Smithsonian Astrophysical Observatory, by the Italian Space Agency, and by PRODEX (Swiss Contribution).
Equation satisfied by the energy-density functional for electron-electron mutual Coulomb repulsion
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}.
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
Electron Densities and Alkali Atoms in Exoplanet Atmospheres
NASA Astrophysics Data System (ADS)
Lavvas, P.; Koskinen, T.; Yelle, R. V.
2014-11-01
We describe a detailed study on the properties of alkali atoms in extrasolar giant planets, and specifically focus on their role in generating the atmospheric free electron densities, as well as their impact on the transit depth observations. We focus our study on the case of HD 209458b, and we show that photoionization produces a large electron density in the middle atmosphere that is about two orders of magnitude larger than the density anticipated from thermal ionization. Our purely photochemical calculations, though, result in a much larger transit depth for K than observed for this planet. This result does not change even if the roles of molecular chemistry and excited state chemistry are considered for the alkali atoms. In contrast, the model results for the case of exoplanet XO-2b are in good agreement with the available observations. Given these results we discuss other possible scenarios, such as changes in the elemental abundances, changes in the temperature profiles, and the possible presence of clouds, which could potentially explain the observed HD 209458b alkali properties. We find that most of these scenarios cannot explain the observations, with the exception of a heterogeneous source (i.e., clouds or aerosols) under specific conditions, but we also note the discrepancies among the available observations.
Electron densities and alkali atoms in exoplanet atmospheres
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.
NASA Astrophysics Data System (ADS)
Osepian, A.; Kirkwood, S.; Dalin, P.; Tereschenko, V.
2009-10-01
Accurate measurements of electron density in the lower D-region (below 70 km altitude) are rarely made. This applies both with regard to measurements by ground-based facilities and by sounding rockets, and during both quiet conditions and conditions of energetic electron precipitation. Deep penetration into the atmosphere of high-energy solar proton fluxes (during solar proton events, SPE) produces extra ionisation in the whole D-region, including the lower altitudes, which gives favourable conditions for accurate measurements using ground-based facilities. In this study we show that electron densities measured with two ground-based facilities at almost the same latitude but slightly different longitudes, provide a valuable tool for validation of model computations. The two techniques used are incoherent scatter of radio waves (by the EISCAT 224 MHz radar in Tromsø, Norway, 69.6° N, 19.3° E), and partial reflection of radio-waves (by the 2.8 MHz radar near Murmansk, Russia, 69.0° N, 35.7° E). Both radars give accurate electron density values during SPE, from heights 57-60 km and upward with the EISCAT radar and between 55-70 km with the partial reflection technique. Near noon, there is little difference in the solar zenith angle between the two locations and both methods give approximately the same values of electron density at the overlapping heights. During twilight, when the difference in solar zenith angles increases, electron density values diverge. When both radars are in night conditions (solar zenith angle >99°) electron densities at the overlapping altitudes again become equal. We use the joint measurements to validate model computations of the ionospheric parameters f+, λ, αeff and their variations during solar proton events. These parameters are important characteristics of the lower ionosphere structure which cannot be determined by other methods.
Ionospheric mapping functions based on electron density fields
NASA Astrophysics Data System (ADS)
Zus, Florian; Deng, Zhiguo; Heise, Stefan; Wickert, Jens
2016-04-01
We developed an ionospheric Mapping Function (MF) for the Global Navigation Satellite System (GNSS) which is based on the electron density field of the International Reference Ionosphere (IRI). The station specific MF utilizes a look-up table which contains a set of ray-traced ionospheric delays. Hence, unlike the simple MFs that are currently in use, the developed MF depends on the time, location, elevation and azimuth angle. Ray-bending is taken into account, which implies that the MF depends on the carrier frequency as well. This frequency dependency of the MF can be readily used to examine higher-order ionospheric effects due to ray-bending. We compare the proposed MF with the so-called single layer model MF and find significant differences in particular around the equatorial anomaly. In so-far as the proposed MF is based on a realistic electron density field (IRI) our comparison shows the potential error of the single-layer model MF in practice. We conclude that the developed MF concept might be valuable in the GNSS Total Electron Content estimation. The frequency dependency of the MF can be used to mitigate higher-order ionospheric effects.
Electron density measurements during the NLC-91 campaign
NASA Technical Reports Server (NTRS)
Ulwick, J. C.; Kelley, Michael C.; Alcala, C.
1994-01-01
A Super Arcas rocket, MISTI B, containing DC and RF probes, was launched as a part of the PMSE (Polar Mesosphere Summer Echoes) Salvo during the NLC-91 (Noctilucent Cloud) campaign to measure electron density irregularities with high spatial resolution. Measurements of large and small scale structures in the electron density were made on rocket ascent and descent at the altitudes of 86.5 and 88.5 +/- 0.5 km corresponding to the two altitudes of strongest backscatter recorded by the nearby CUPRI (Cornell University Portable Radar Interferometer) radar. Power spectra of the fluctuations shows two different structuring and scattering mechanisms exist at altitudes only 1 km apart. Since the rocket apogee was 89 km, the rocket was in the height range 88.5 +/- 0.5 km for 30 seconds giving an unusual measurement of horizontal structure over a distance of 5.5 km. Using the simultaneous DC and RF probe measurements of electron depletions and sharp gradient in the lower layer, the role of aerosols in creating these depletions and gradients is speculated upon.
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
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.
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.
Charge density waves in strongly correlated electron systems.
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
The electron density in clouds of turbulent interstellar plasma
NASA Astrophysics Data System (ADS)
Pynzar', A. V.
2016-03-01
The dependence of the emission measure on the dispersion measure due to the Galactic background has been derived for 120 directions in the Galaxy. This analysis has yielded the mean electron density, effective thickness of the electron layer, and the volume filling factor of the clouds of ionized gas along the line of sight. The pulsar J1745-2900, which lies in a direction close to the direction toward the center of the Galaxy, is located at least 100 pc closer to the observer than the source Sgr A* along the line of sight. The scatter-broadened angular size of J1745-2900 is determined by the turbulent medium in the Sagittarius Arm.
Electron temperature and density probe for small aeronomy satellites.
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
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.
Electron temperature and density probe for small aeronomy satellites
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.
Equatorial electron energy and number densities in the Jovian magnetosphere
NASA Technical Reports Server (NTRS)
Luthey, J. L.
1972-01-01
A synchrotron model with a Maxwellian energy distribution of the form e to the (-E/E sub 0) power is used in a comparison with spatially resolved radio interferometric measurements of the Jovian emission. The observations of the decimeter radiation as a function of equatorial distance at 10.4 and 21 cm wavelength were reduced to source emission/cc of source electrons in each of 16 concentric rings. The peak energies for isotropically distributed electrons exceeded the maximum energy for flat orbiting electrons, and the peaks were generally located from 2.25 to 3 Jupiter radii. Beyond 3 radii, the order of magnitude on number density became a sensitive function of pitch angle distribution. The total equatorial intensities at 75 cm wavelength were computed for (E sub 0)(r) and n(r) at different values of B sub 0. The radiative half life for electrons of initial energy E sub 0 in a dipole field was calculated and found to be nearly constant at one year or less for altitudes at and below the position in peak energy.
Palenskis, V.
2014-04-15
Interpretation of the conductivity of metals, of superconductors in the normal state and of semiconductors with highly degenerate electron gas remains a significant issue if consideration is based on the classical statistics. This study is addressed to the characterization of the effective density of randomly moving electrons and to the evaluation of carrier diffusion coefficient, mobility, and other parameters by generalization of the widely published experimental results. The generalized expressions have been derived for various kinetic parameters attributed to the non-degenerate and degenerate electron gas, by analyzing a random motion of the single type carriers in homogeneous materials. The values of the most important kinetic parameters for different metals are also systematized and discussed. It has been proved that Einstein's relation between the diffusion coefficient and the drift mobility of electrons is held for any level of degeneracy if the effective density of randomly moving carriers is properly taken into account.
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
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.
NASA Astrophysics Data System (ADS)
Hiraiwa, Atsushi; Nishida, Akio
2012-10-01
The control of line-edge or line-width roughness (LER/LWR) is a challenge, especially for future devices that are fabricated using extreme-ultraviolet (EUV) lithography. Accurate analysis of the LER/LWR plays an essential role in this challenge and requires the noise involved in scanning-electron-microscope (SEM) images to be reduced by appropriate noise filtering prior to analysis. To achieve this, we simulated the SEM images using a Monte Carlo method, and detected line edges in both experimental and theoretical images after noise filtering using new image-analysis software. The validity of this software and these simulations was confirmed by a good agreement between the experimental and theoretical results. In the case when the image pixels aligned perpendicular (crosswise) to line edges were averaged, the variance var(φ) that was additionally induced by the image noise decreased with a number N of averaged pixels, with exceptions when N was relatively large, whereupon the variance increased. The optimal N to minimize var(φ) was formulated based on a statistical mechanism of this change. LER/LWR statistics estimated using the crosswise filtering remained unaffected when N was smaller than the aforementioned optimal value, but monotonically changed when N was larger contrary to expectations. This change was possibly caused by an asymmetric scan-signal profile at edges. On the other hand, averaging image pixels aligned parallel (longitudinal) to line edges not only reduced var(φ) but smoothed real LER/LWR. As a result, the nominal variance of real LWR, obtained using simple arithmetic, monotonically decreased with a number N of averaged pixels. Artifactual oscillations were additionally observed in power spectral densities. Var(φ) in this case decreased in inverse proportion to the square root of N according to the statistical mechanism clarified here. In this way, the noise filtering has a marked effect on the LER/LWR analysis and needs to be appropriately
NASA Astrophysics Data System (ADS)
Salimi Meidanshahi, Fatemeh; Madanipour, Khosro; Shokri, Babak
2013-04-01
In the present paper, the refractive index, electron density and temperature distribution of atmospheric arc plasmas are measured by moiré deflectometry. The deflection angle of rays passing through the plasma is obtained by moiré fringe analysis. Then by using inverse Abel transform integral for this axisymmetric plasma, the refractive index distribution is obtained in different points of plasma and environment. Considering the relation between plasma temperature and refractive index, the spatial temperature distribution of the arc plasma is evaluated. Also, in contrast to conventional models to obtain electron number density, in which the refractive index of plasmas is approximately assumed equal to the electron refractive index, a model is used for accurate and absolute measurement of the electron density profile. This technique is especially suitable for measuring axially symmetric plasma parameters.
Measurement of free electron density during photon irradiation
NASA Astrophysics Data System (ADS)
Barnett, Frank M.
To disrupt molecules and therefore make them and their accompanying biological cells inactive, it is generally necessary to create more than one ionization within the molecule. This study is to use an electron linear accelerator to generate high energy photons, which then irradiate macroscopic volumes of animal cells in a measurement enclosure. During irradiation the conductivity of the volume will be measured, and at the end of irradiation, the decay of conductivity will be measured as a function of time. In order to obtain accurate timing of the cessation of radiation, a timing device has been constructed. It will be tested prior to the start of the measurements. The purpose of this study is to establish whether photon irradiation delivered in short, high intensity bursts, would be more effective in destroying malignant cells by producing multiple ionization within molecules of the cell.
Peterson, Kirk A
2000-09-15
A global, analytical potential energy surface for the ground electronic state of HOBr has been determined using highly correlated multireference configuration interaction wave functions and explicit basis set extrapolations of large correlation consistent basis sets. The ab initio data have been fit to an analytical functional form that accurately includes both the HOBr and HBrO minima, as well as all dissociation asymptotes. Small adjustments to this surface are made based on the limited experimental data available and by indirectly taking into account the effects of spin-orbit coupling on the OH+Br dissociation channel. Vibrational energy levels are calculated variationally for both HOBr and HBrO up to the OH+Br dissociation limit using a truncation/recoupling method. The HOBr isomer is calculated to contain 708 bound vibrational energy levels, while the HBrO minimum lies above the OH+Br dissociation limit but is calculated to have 74 ''quasibound,'' localized eigenstates. Infrared intensities for all of these vibrational transitions are also calculated using MRCI dipole moment functions. The assignment of the HOBr states is complicated by strong stretch-bend resonances even at relatively low energies. In contrast to the HOCl case, these state mixings made it particularly difficult to assign the relatively intense OH overtone bands above v{sub 1}=2. The vibrational density of states of HOBr at the OH+Br dissociation limit is determined to be 0.16 states/cm-1. Comparisons to recent work on HOCl using similar methods are made throughout. (c) 2000 American Institute of Physics.
An Accurate Global Ab Initio Potential Energy Surface for the X(1)A' Electronic State of HOBr
Peterson, Kirk A.
1999-12-01
A global, analytical potential energy surface for the ground electronic state of HOBr has been determined using highly correlated multireference configuration interaction wave functions and explicit basis set extrapolations of large correlation consistent basis sets. The ab initio data have been fit to an analytical functional form that accurately includes both the HOBr and HBrO minima, as well as all dissociation asymptotes. Small adjustments to this surface are made based on the limited experimental data available and by indirectly taking into account the effects of spin-orbit coupling on the OH+Br dissociation channel. Vibrational energy levels are calculated variationally for both HOBr and HBrO up to the OH+Br dissociation limit using a truncation-recoupling method. The HOBr isomer is calculated to contain 708 bound vibrational energy levels, while the HBrO minimum lies above the OH+Br dissociation limit but is calculated to have 74 quasibound, localized eigenstates. Infrared intensities for all of these vibrational transitions are also calculated using MRCI dipole moment functions. The assignment of the HOBr states is complicated by strong stretch-bend resonances even at relatively low energies. In contrast to the HOCl case, these state mixings made it particularly difficult to assign the relatively intense OH overtone bands above v1=2. The vibrational density of states of HOBr at the OH+Br dissociation limit is determined to be 0.16 states/cm-1. Comparisons to recent work on HOCl using similar methods are made throughout.
Li, Xueming; Brunner, Matthias J.; Xu, Chunfu; Conticello, Vincent; Egelman, Edward; Marlovits, Thomas; Cheng, Yifan; Baker, David
2015-01-01
Direct electron detectors have made it possible to generate electron density maps at near atomic resolution using cryo-electron microscopy single particle reconstructions. Critical current questions include how best to build models into these maps, how high quality a map is required to generate an accurate model, and how to cross-validate models in a system independent way. We describe a modeling approach that integrates Monte Carlo optimization with local density guided moves, Rosetta all-atom refinement, and real space B-factor fitting, yielding accurate models from experimental maps for three different systems with resolutions 4.5 Å or higher. We characterize model accuracy as a function of data quality, and present a model validation statistic that correlates with model accuracy over the three test systems. PMID:25707030
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
Interchange Stability at Saturn and the role of electron density
NASA Astrophysics Data System (ADS)
Hospodarsky, George; Kennelly, Timothy; Thomsen, Michelle; Persoon, Ann; Gurnett, Donald; Kurth, William
2015-04-01
Interchange events, where "injections" of hotter, less dense plasma move inward to return the magnetic flux carried outward by the colder, more dense plasma are common in rapidly rotating magnetospheres. The Cassini spacecraft detects these injections on almost every orbit of Saturn that encounters the inner and middle (<15 Rs) magnetosphere. Significant changes often occur in the number of injection events and the location they are detected (L shell) between inbound and outbound passes on a given Cassini orbit. Furthermore, differences are observed between consecutive orbits for the same local time sampling. Similar variations between inbound and outbound passes, and between orbits have been observed in the electron density values measured by Cassini. We examine the relationship between the observed electron plasma density and characteristics of the injection events as detected by the Cassini Plasma Spectrometer (CAPS) and Magnetospheric Imaging Instrument (MIMI) for a series of near equatorial orbits between L of about 4.5 to 10 with the inbound primarily in the midnight sector and the outbound in the noon sector.
NASA Astrophysics Data System (ADS)
Kurth, W. S.; De Pascuale, S.; Faden, J. B.; Kletzing, C. A.; Hospodarsky, G. B.; Thaller, S.; Wygant, J. R.
2015-02-01
The twin Van Allen Probe spacecraft, launched in August 2012, carry identical scientific payloads. The Electric and Magnetic Field Instrument Suite and Integrated Science suite includes a plasma wave instrument (Waves) that measures three magnetic and three electric components of plasma waves in the frequency range of 10 Hz to 12 kHz using triaxial search coils and the Electric Fields and Waves triaxial electric field sensors. The Waves instrument also measures a single electric field component of waves in the frequency range of 10 to 500 kHz. A primary objective of the higher-frequency measurements is the determination of the electron density ne at the spacecraft, primarily inferred from the upper hybrid resonance frequency fuh. Considerable work has gone into developing a process and tools for identifying and digitizing the upper hybrid resonance frequency in order to infer the electron density as an essential parameter for interpreting not only the plasma wave data from the mission but also as input to various magnetospheric models. Good progress has been made in developing algorithms to identify fuh and create a data set of electron densities. However, it is often difficult to interpret the plasma wave spectra during active times to identify fuh and accurately determine ne. In some cases, there is no clear signature of the upper hybrid band, and the low-frequency cutoff of the continuum radiation is used. We describe the expected accuracy of ne and issues in the interpretation of the electrostatic wave spectrum.
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.
Quantitative imaging of electron density and effective atomic number using phase contrast CT
NASA Astrophysics Data System (ADS)
Qi, Zhihua; Zambelli, Joseph; Bevins, Nicholas; Chen, Guang-Hong
2010-05-01
Compared to single energy CT, which only provides information for x-ray linear attenuation coefficients, dual-energy CT is able to obtain both the electron density and effective atomic number for different materials in a quantitative way. In this study, as an alternative to dual-energy CT, a novel quantitative imaging method based on phase contrast CT is presented. Rather than requiring two projection data sets with different x-ray energy spectra, diffraction-grating-based phase contrast CT is capable of reconstructing images of both linear attenuation and refractive index decrement from the same projection data using a single x-ray energy spectra. From the two images, quantitative information of both the electron density and effective atomic number can be extracted. Two physical phantoms were constructed and used to validate the presented method. Experimental results demonstrate that (1) electron density can be accurately determined from refractive index decrement through a linear relationship, and (2) the effective atomic number can be explicitly derived from the ratio of the linear attenuation to refractive index decrement using a power function plus a constant. The presented method will provide insight into the technique of material separation and find its use in medical and industrial applications.
Dymalloy: A composite substrate for high power density electronic components
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.
Estévez-Fregoso, Mar; Hernández-Trujillo, Jesús
2016-04-28
The four lowest singlet electronic states of benzene, the acenes from naphthalene to pentacene, phenanthrene and pyrene were studied by means of theoretical methods. Their vertical excitation energies from the ground electronic states were computed at the CASPT2 approximation. As an attempt to explain the trends observed in the excitation energies, several descriptors based on the electron density were used and the similarity of these molecules with their ground state counterparts was analyzed. It was found that the changes of the topological properties at the C-C bond critical points do not explain the decreasing trends for the excitation energies with the increase of the number of rings, in part because the small changes that take place in the electron density occur above and below the molecular plane. A similarity index based on electron delocalization between quantum topological atoms was defined to compare a molecule in two different electronic states. It was found that, mainly for the acenes, this index goes in line with the excitation energies to the first excited state. Implications of the changes in electron delocalization on the aromatic character of these molecules are also discussed. In general, local aromaticity decreases upon excitation. PMID:26795361
Electron density profiles in the plasmasphere and trough
NASA Astrophysics Data System (ADS)
Laakso, H.; Masson, A.
The plasmasphere is a manifestation of an ionospheric ion outflow that corotates with the Earth's magnetic field. This region has been studied for several decades but we still have lack of good empirical model for it. Since year 1996, the Polar satellite has passed through the inner magnetosphere more than 5,000 times, crossing the plasmapause region more than 15,000 times (sometimes four times per 18-hr orbit). Using the electron densities provided by the EFI experiment, we study statistically the density variation at L = 3-12 shells. With a power law fitting, we determine the plasmapause (PP) location and thickness, and the power law index of density slope in the plasmasphere and trough region. All characteristics reveal strong and interesting variations with MLT and Kp. The average PP location moves from L = 5 to L = 3.5 with increasing Kp. For any Kp, however, the MLT dependence is clear; both dawn- and duskside show particularly interesting activity. The PP thickness decreases with increasing Kp from 0.7 L to 0.1 L. Particularly on the nightside the plasmapause becomes very steep during increasing geomagnetic activity. On the dayside the PP thickness tends to remain always quite large (0.4-0.8 L). The trough power law index k (density is proportional to L-k) shows strong behavior with both MLT and Kp; for instance, in the post-midnight sector k decreases from 5 to 3 with increasing Kp whereas in the pre-midnight sector the change occurs between 4 and 3. Near noon k is 2.5 for all Kp conditions.
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}
Using tomography of GPS TEC to routinely determine ionospheric average electron density profiles
NASA Astrophysics Data System (ADS)
Yizengaw, E.; Moldwin, M. B.; Dyson, P. L.; Essex, E. A.
2007-03-01
This paper introduces a technique that calculates average electron density (Ne) profiles over a wide geographic area of coverage, using tomographic ionospheric Ne profiles. These Ne profiles, which can provide information of the Ne distribution up to global positioning system (GPS) orbiting altitude (with the coordination of space-based GPS tomographic profiles), can be incorporated into the next generation of the international reference ionosphere (IRI) model. An additional advantage of tomography is that it enables accurate modeling of the topside ionosphere. By applying the tomographic reconstruction approach to ground-based GPS slant total electron content (STEC), we calculate 3-h average Ne profiles over a wide region. Since it uses real measurement data, tomographic average Ne profiles describe the ionosphere during quiet and disturbed periods. The computed average Ne profiles are compared with IRI model profiles and average Ne profiles obtained from ground-based ionosondes.