Energy levels scheme simulation of divalent cobalt doped bismuth germanate
Andreici, Emiliana-Laura; Petkova, Petya; Avram, Nicolae M.
2015-12-07
The aim of this paper is to simulate the energy levels scheme for Bismuth Germanate (BGO) doped with divalent cobalt, in order to give a reliable explanation for spectral experimental data. In the semiempirical crystal field theory we first modeled the Crystal Field Parameters (CFPs) of BGO:Cr{sup 2+} system, in the frame of Exchange Charge Model (ECM), with actually site symmetry of the impurity ions after doping. The values of CFPs depend on the geometry of doped host matrix and by parameter G of ECM. First, we optimized the geometry of undoped BGO host matrix and afterwards, that of doped BGO with divalent cobalt. The charges effect of ligands and covalence bonding between cobalt cations and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the CFPs we simulate the energy levels scheme of cobalt ions, by diagonalizing the matrix of the doped crystal Hamiltonian. Obviously, energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison of obtained results with experimental data shows quite satisfactory, which justify the model and simulation schemes used for the title system.
Crystal field parameters and energy levels scheme of trivalent chromium doped BSO
Petkova, P.; Andreici, E.-L.; Avram, N. M.
2014-11-24
The aim of this paper is to give an analysis of crystal field parameters and energy levels schemes for the above doped material, in order to give a reliable explanation for experimental data. The crystal field parameters have been modeled in the frame of Exchange Charge Model (ECM) of the crystal field theory, taken into account the geometry of systems, with actually site symmetry of the impurity ions. The effect of the charges of the ligands and covalence bonding between chromium cation and oxygen anions, in the cluster approach, also were taken into account. With the obtained values of the crystal field parameters we simulated the scheme of energy levels of chromium ions by diagonalizing the matrix of the Hamiltonian of the doped crystal. The obtained energy levels and estimated Racah parameters B and C were compared with the experimental spectroscopic data and discussed. Comparison with experiment shows that the results are quite satisfactory which justify the model and simulation scheme used for the title system.
Wu, G.S.; Ma, H.; Lin, S.H. )
1992-03-15
A new unified parametrization scheme for the complete neglect of differential overlap method, applicable to heavy atom systems is formulated. The exponents {zeta}{sub {mu}} and electronegativities {ital X}({mu}) of atomic orbitals are corrected by the relativistic Dirac--Fock expectation values of atomic orbital radii and energy levels. This leads to the possibility of calibrating the {beta}{sup 0} parameters directly by the equilibrium geometric configuration of molecules. The parametrization for hydrogen, halides, and rare earth series, as well as some test calculations for compounds of these elements, have been carried out to show the utility of the scheme. The results demonstrate that the present scheme can give satisfactory MO levels and ionization potentials as well as correct molecular geometry.
Ajoy, Arvind; Karmalkar, Shreepad
2010-11-03
Computing the electronic energy levels of a finite system or nanostructure is more difficult than computing those of an infinite system or bulk material. In the literature, a technique for simplifying this computation has been proposed, wherein energy levels of a finite system are derived from those of the corresponding infinite system. So far, this method has been validated only for finite length one-dimensional systems and for higher-dimensional systems at k = 0. We establish that this technique, hereafter referred to as the confined Bloch wave (CBW) method, is valid for higher-dimensional symmorphic systems over the entire Brillouin zone, provided some symmetry requirements are satisfied. For this purpose we use a lateral surface superlattice as a model for the infinite system and a stripe or ribbon patterned in this superlattice as a model for the nanostructure. Finally, we compute the subbands of zigzag ribbons of one type patterned in artificial graphene and show that the CBW method predicts all the important subbands in these ribbons, and provides additional insight into the nature of their wavefunctions.
Nonequivalent lanthanide defects: Energy level modeling
NASA Astrophysics Data System (ADS)
Joos, Jonas J.; Poelman, Dirk; Smet, Philippe F.
2016-11-01
Empirical charge-state transition level schemes are popular tools to model the properties of lanthanide-doped materials and their construction has become standard practice. Typically, it is implicitly assumed that all lanthanide ions form isostructural defects. However, in practice, multiple nonequivalent defects related to the same lanthanide can occur or different lanthanides can even incorporate in different ways. The consequences of these complications on the impurity energy levels are discussed in this article. It seems that small structural differences around the lanthanide dopant can give rise to important spectral differences in its emission. These are not always clearly reproduced by the charge-state transition level schemes. Improvements to the existing procedure are suggested and applied to the lanthanide ions in the well-studied host crystals SrAl2O4, Sr2Si5N8 and SrGa2S4.
NASA Astrophysics Data System (ADS)
Döntgen, M.
2016-09-01
Energy-level densities are key for obtaining various chemical properties. In chemical kinetics, energy-level densities are used to predict thermochemistry and microscopic reaction rates. Here, an analytic energy-level density formulation is derived using inverse Laplace transformation of harmonic oscillator partition functions. Anharmonic contributions to the energy-level density are considered approximately using a literature model for the transition from harmonic to free motions. The present analytic energy-level density formulation for rigid rotor-harmonic oscillator systems is validated against the well-studied CO+O˙ H system. The approximate hindered rotor energy-level density corrections are validated against the well-studied H2O2 system. The presented analytic energy-level density formulation gives a basis for developing novel numerical simulation schemes for chemical processes.
Energy levels of bilayer graphene quantum dots
NASA Astrophysics Data System (ADS)
da Costa, D. R.; Zarenia, M.; Chaves, Andrey; Farias, G. A.; Peeters, F. M.
2015-09-01
Within a tight binding approach we investigate the energy levels of hexagonal and triangular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We study AA- and AB- (Bernal) stacked BLG QDs and obtain the energy levels in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). Our results show that the size dependence of the energy levels is different from that of monolayer graphene QDs. The energy spectrum of AB-stacked BLG QDs with zigzag edges exhibits edge states which spread out into the opened energy gap in the presence of a perpendicular electric field. We found that the behavior of these edges states is different for the hexagonal and triangular geometries. In the case of AA-stacked BLG QDs, the electron and hole energy levels cross each other in both cases of armchair and zigzag edges as the dot size or the applied bias increases.
Energy Levels of Hydrogen and Deuterium
National Institute of Standards and Technology Data Gateway
SRD 142 Energy Levels of Hydrogen and Deuterium (Web, free access) This database provides theoretical values of energy levels of hydrogen and deuterium for principle quantum numbers n = 1 to 200 and all allowed orbital angular momenta l and total angular momenta j. The values are based on current knowledge of the revelant theoretical contributions including relativistic, quantum electrodynamic, recoil, and nuclear size effects.
Vibrational energy levels of CH5+
NASA Astrophysics Data System (ADS)
Wang, Xiao-Gang; Carrington, Tucker
2008-12-01
We present a parallelized contracted basis-iterative method for calculating numerically exact vibrational energy levels of CH5+ (a 12-dimensional calculation). We use Radau polyspherical coordinates and basis functions that are products of eigenfunctions of bend and stretch Hamiltonians. The bend eigenfunctions are computed in a nondirect product basis with more than 200×106 functions and the stretch functions are computed in a product potential optimized discrete variable basis. The basis functions have amplitude in all of the 120 equivalent minima. Many low-lying levels are well converged. We find that the energy level pattern is determined in part by the curvature and width of the valley connecting the minima and in part by the slope of the walls of this valley but does not depend on the height or shape of the barriers separating the minima.
Mapping Energy Levels for Organic Heterojunctions.
Li, Yiying; Li, Peicheng; Lu, Zheng-Hong
2017-06-01
An organic semiconductor thin film is a solid-state matter comprising one or more molecules. For applications in electronics and photonics, several distinct functional organic thin films are stacked together to create a variety of devices such as organic light-emitting diodes and organic solar cells. The energy levels at these thin-film junctions dictate various electronic processes such as the charge transport across these junctions, the exciton dissociation rates at donor-acceptor molecular interfaces, and the charge trapping during exciton formation in a host-dopant system. These electronic processes are vital to a device's performance and functionality. To uncover a general scientific principle in governing the interface energy levels, highest occupied molecular orbitals, and vacuum level dipoles, herein a comprehensive experimental research is conducted on several dozens of organic-organic heterojunctions representative of various device applications. It is found that the experimental data map on interface energy levels, after correcting variables such as molecular orientation-dependent ionization energies, consists of three distinct regions depending on interface fundamental physical parameters such as Fermi energy, work function, highest occupied molecular orbitals, and lowest unoccupied molecular orbitals. This general energy map provides a master guide in selection of new materials for fabricating future generations of organic semiconductor devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Energy levels and zero field splitting parameter for Fe2+ doped in ZnS
NASA Astrophysics Data System (ADS)
Ivaşcu, Simona
2013-11-01
The aim of present paper is to report the results on the modeling of the crystal field parameters of Fe2+ doped in host matrix ZnS, simulate the energy levels scheme and calculate the zero field splitting parameter D of such system. The crystal field parameters were modeled in the frame of the superposition model of crystal field and the simulation of the energy levels scheme and calculation of the zero field splitting parameters done by diagonalization the Hamiltonian of Fe2+:ZnS system. The obtained results were disscused and compared with experimental data. Satisfactory agreement have been obtained.
Energy-level alignment at organic heterointerfaces
Oehzelt, Martin; Akaike, Kouki; Koch, Norbert; Heimel, Georg
2015-01-01
Today’s champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic heterointerfaces, and despite continued scientific interest, a reliable model that can quantitatively predict the full range of phenomena observed at such interfaces is notably absent. We identify the limitations of previous attempts to formulate such a model and highlight inconsistencies in the interpretation of the experimental data they were based on. We then develop a theoretical framework, which we demonstrate to accurately reproduce experiment. Applying this theory, a comprehensive overview of all possible energy-level alignment scenarios that can be encountered at organic heterojunctions is finally given. These results will help focus future efforts on developing functional organic interfaces for superior device performance. PMID:26702447
Spectrum and energy levels of Mo VI
NASA Astrophysics Data System (ADS)
Reader, Joseph
1998-05-01
We have photographed the spectrum of the Rb-like ion Mo VI from 200 to 5300 Å with a sliding-spark discharge on our 10.7-m normal- and grazing-incidence spectrographs and have observed most of the yrast transitions given by Romanov et al.(N. P. Romanov and A. R. Striganov, Opt. Spectrosc. 27), 8 (1969). from a Penning discharge. We have obtained improved values for all of the energy levels. We confirm the odd levels of Kancerevicius et al.,(A. Kancerevicius et al.), Lithuanian Phys. J. 31, 143 (1991). but have revised a number of the even levels of Edlén et al.(B. Edlén et al.), Phys. Scr. 32, 215 (1985). The ionization energy of Edlén et al.,footnotemark[4] which had been called into question by Kancerevicius et al.footnotemark[3] as a result of their revision of the odd levels,footnotemark[4] is confirmed.
Energy levels, oscillator strengths, and transition probabilities for sulfur-like scandium, Sc VI
NASA Astrophysics Data System (ADS)
El-Maaref, A. A.; Abou Halaka, M. M.; Saddeek, Yasser B.
2017-09-01
Energy levels, Oscillator strengths, and transition probabilities for sulfur-like scandium are calculated using CIV3 code. The calculations have been executed in an intermediate coupling scheme using Breit-Pauli Hamiltonian. The present calculations have been compared with the experimental data and other theoretical calculations. LANL code has been used to confirm the accuracy of the present calculations, where the calculations using CIV3 code agree well with the corresponding values by LANL code. The calculated energy levels and oscillator strengths are in reasonable agreement with the published experimental data and theoretical values. We have calculated lifetimes of some excited levels, as well.
The vibrational energy levels of ammonia
NASA Astrophysics Data System (ADS)
Handy, Nicholas C.
1999-02-01
A variational 6-dimensional method is used to determine the low lying vibrational energy levels of ammonia. The six internal coordinates were chosen to be appropriate for the symmetry and inversion motion of the molecule; they were the three NH bond lengths, r1,r2,r3, the unique angle beta which each bond makes with the trisector of them, and two (of the three) angles, theta2 and theta3, between the bonds when projected on to a plane perpendicular to the trisector. The Wilson G matrix was determined for these internal coordinates both by computer algebra and by hand. An appropriate Jacobian for the motion was determined and the full Hermitian kinetic energy operator was obtained using the Podolsky transformation. Expansion functions were in the usual product form. Special attention was given to the , theta2,theta3 expansion functions so that appropriate A1,A2 and E symmetry vibrational modes were obtained explicitly. Matrix elements of the kinetic energy operator were expressed in terms of one-dimensional integrals. Variational calculations have been performed with two six-dimensional surfaces: (i) that due to Martin, Lee and Taylor; and (ii) that due to Spirko and Kraemer. Although some of the vibrational levels for both surfaces are accurate, both have inadequacies: (a) because it is a Taylor expansion about an equilibrium, based on ab initio calculations, with no attention paid to planarity; and (b) because the non-inversion part of the surface was treated perturbatively in its derivation, and in fact some of the quartic displacement powers have negative coefficients. Therefore, neither surface gave good results overall, and there is a need for a refined 6 dimensional NH surface.
Energy Levels of 'Hydrogen Atom' in Discrete Time Dynamics
Khrennikov, Andrei; Volovich, Yaroslav
2006-01-04
We analyze dynamical consequences of a conjecture that there exists a fundamental (indivisible) quant of time. In particular we study the problem of discrete energy levels of hydrogen atom. We are able to reconstruct potential which in discrete time formalism leads to energy levels of unperturbed hydrogen atom. We also consider linear energy levels of quantum harmonic oscillator and show how they are produced in the discrete time formalism. More generally, we show that in discrete time formalism finite motion in central potential leads to discrete energy spectrum, the property which is common for quantum mechanical theory. Thus deterministic (but discrete time{exclamation_point}) dynamics is compatible with discrete energy levels.
Energy Levels and Oscillator Strengths for Allowed Transitions in S III
NASA Technical Reports Server (NTRS)
Tayal, S. S.
1995-01-01
We have calculated energy levels and oscillator strengths for dipole-allowed transitions between the terms belonging to the 3s(sup 2)3p(sup 2), 3s3p(sup 3), 3S(sup 2)3p3d, 3S(sup 2)3p4s, 3S(sup 2)3p4p and 3s(sup 2)3p4d configurations of S iii in the LS-coupling scheme. We used flexible radial functions and included a large number of configurations in the configuration-interaction expansions to ensure convergence. The calculated energy levels are in close agreement with the recent laboratory measurement. The present oscillator strengths are compared with other calculations and experiments and most of the existing discrepancies between the available calculations are resolved.
Efficiencies of thermodynamics when temperature-dependent energy levels exist.
Yamano, Takuya
2016-03-14
Based on a generalized form of the second law of thermodynamics, in which the temperature-dependent energy levels of a system are appropriately included in entropy generation, we show that the effect reasonably appears in efficiencies of thermodynamic processes.
Housing Electrons: Relating Quantum Numbers, Energy Levels, and Electron Configurations.
ERIC Educational Resources Information Center
Garofalo, Anthony
1997-01-01
Presents an activity that combines the concepts of quantum numbers and probability locations, energy levels, and electron configurations in a concrete, hands-on way. Uses model houses constructed out of foam board and colored beads to represent electrons. (JRH)
"Piekara's Chair": Mechanical Model for Atomic Energy Levels.
ERIC Educational Resources Information Center
Golab-Meyer, Zofia
1991-01-01
Uses the teaching method of models or analogies, specifically the model called "Piekara's chair," to show how teaching classical mechanics can familiarize students with the notion of energy levels in atomic physics. (MDH)
"Piekara's Chair": Mechanical Model for Atomic Energy Levels.
ERIC Educational Resources Information Center
Golab-Meyer, Zofia
1991-01-01
Uses the teaching method of models or analogies, specifically the model called "Piekara's chair," to show how teaching classical mechanics can familiarize students with the notion of energy levels in atomic physics. (MDH)
Calculation of Rydberg energy levels for the francium atom
NASA Astrophysics Data System (ADS)
Huang, Shi-Zhong; Chu, Jin-Min
2010-06-01
Based on the weakest bound electron potential model theory, the Rydberg energy levels and quantum defects of the np2Po1/2 (n = 7-50) and np2Po3/2 (n = 7-50) spectrum series for the francium atom are calculated. The calculated results are in excellent agreement with the 48 measured levels, and 40 energy levels for highly excited states are predicted.
Accuracy of G W for calculating defect energy levels in solids
NASA Astrophysics Data System (ADS)
Chen, Wei; Pasquarello, Alfredo
2017-07-01
The accuracy of G W in the determination of defect energy levels is assessed through calculations on a set of well-characterized point defects in semiconductors: the As antisite in GaAs, the substitutional Mg in GaN, the interstitial C in Si, the Si dangling bond, and the Si split-vacancy complex in diamond. We show that the G W scheme achieves a reliable description of charge transition levels, but the overall accuracy is comparable to that of hybrid-functional calculations.
Kramida, Alexander
2013-01-01
All available experimental measurements of the spectrum of the Ag(+) ion are critically reviewed. Systematic shifts are removed from the measured wavelengths. The compiled list of critically evaluated wavelengths is used to derive a comprehensive list of energy levels with well-defined uncertainties. Eigenvector compositions and level designations are found in two alternate coupling schemes. Some of the older work is found to be incorrect. A revised value of the ionization energy, 173283(7) cm(-1), equivalent to 21.4844(8) eV, is derived from the new energy levels. A set of critically evaluated transition probabilities is given.
Kramida, Alexander
2013-01-01
All available experimental measurements of the spectrum of the Ag+ ion are critically reviewed. Systematic shifts are removed from the measured wavelengths. The compiled list of critically evaluated wavelengths is used to derive a comprehensive list of energy levels with well-defined uncertainties. Eigenvector compositions and level designations are found in two alternate coupling schemes. Some of the older work is found to be incorrect. A revised value of the ionization energy, 173283(7) cm−1, equivalent to 21.4844(8) eV, is derived from the new energy levels. A set of critically evaluated transition probabilities is given. PMID:26401429
Temperature dependent energy levels of methylammonium lead iodide perovskite
Foley, Benjamin J.; Marlowe, Daniel L.; Choi, Joshua J. E-mail: mgupta@virginia.edu; Sun, Keye; Gupta, Mool C. E-mail: mgupta@virginia.edu; Saidi, Wissam A.; Scudiero, Louis E-mail: mgupta@virginia.edu
2015-06-15
Temperature dependent energy levels of methylammonium lead iodide are investigated using a combination of ultraviolet photoemission spectroscopy and optical spectroscopy. Our results show that the valence band maximum and conduction band minimum shift down in energy by 110 meV and 77 meV as temperature increases from 28 °C to 85 °C. Density functional theory calculations using slab structures show that the decreased orbital splitting due to thermal expansion is a major contribution to the experimentally observed shift in energy levels. Our results have implications for solar cell performance under operating conditions with continued sunlight exposure and increased temperature.
Classification of Cm i energy levels using counterpropagation neural networks
NASA Astrophysics Data System (ADS)
Peterson, Keith L.
1990-03-01
Two different types of counterpropagation neural networks are applied to the problem of classifying unknown Cm i energy levels. Four features-energy level, angular momentum, g factor, and isotope shift-are used to describe each level. One type of network is trained at the 100% level, while the other type is trained in excess of 96%. Performance on test sets is not as good, ranging from 81.2% to 93.7%. These results equal or surpass pattern recognition results obtained in an earlier study. Classifications for 12 odd-parity unknowns and 42 even-parity unknowns are also obtained and compared with the previous pattern recognition predictions.
Degeneracy of energy levels of pseudo-Gaussian oscillators
Iacob, Theodor-Felix; Iacob, Felix; Lute, Marina
2015-12-07
We study the main features of the isotropic radial pseudo-Gaussian oscillators spectral properties. This study is made upon the energy levels degeneracy with respect to orbital angular momentum quantum number. In a previous work [6] we have shown that the pseudo-Gaussian oscillators belong to the class of quasi-exactly solvable models and an exact solution has been found.
Energy level statistics of a critical random matrix ensemble
NASA Astrophysics Data System (ADS)
Ndawana, Macleans L.; Kravtsov, Vladimir E.
2003-03-01
We study energy level statistics of a critical random matrix ensemble of power-law banded complex Hermitian matrices. We compute the level compressibility via the level-number variance and compare it with the analytical formula for the exactly solvable model of Moshe, Neuberger and Shapiro.
Energy levels of hybrid monolayer-bilayer graphene quantum dots
NASA Astrophysics Data System (ADS)
Mirzakhani, M.; Zarenia, M.; Ketabi, S. A.; da Costa, D. R.; Peeters, F. M.
2016-04-01
Often real samples of graphene consist of islands of both monolayer and bilayer graphene. Bound states in such hybrid quantum dots are investigated for (i) a circular single-layer graphene quantum dot surrounded by an infinite bilayer graphene sheet and (ii) a circular bilayer graphene quantum dot surrounded by an infinite single-layer graphene. Using the continuum model and applying zigzag boundary conditions at the single-layer-bilayer graphene interface, we obtain analytical results for the energy levels and the corresponding wave spinors. Their dependence on perpendicular magnetic and electric fields are studied for both types of quantum dots. The energy levels exhibit characteristics of interface states, and we find anticrossings and closing of the energy gap in the presence of a bias potential.
How to Draw Energy Level Diagrams in Excitonic Solar Cells.
Zhu, X-Y
2014-07-03
Emerging photovoltaic devices based on molecular and nanomaterials are mostly excitonic in nature. The initial absorption of a photon in these materials creates an exciton that can subsequently dissociate in each material or at their interfaces to give charge carriers. Any attempt at mechanistic understanding of excitonic solar cells must start with drawing energy level diagrams. This seemingly elementary exercise, which is described in textbooks for inorganic solar cells, has turned out to be a difficult subject in the literature. The problem stems from conceptual confusion of single-particle energy with quasi-particle energy and the misleading practice of mixing the two on the same energy level diagram. Here, I discuss how to draw physically accurate energy diagrams in excitonic solar cells using only single-particle energies (ionization potentials and electron affinities) of both ground and optically excited states. I will briefly discuss current understanding on the electronic energy landscape responsible for efficient charge separation in excitonic solar cells.
Energy level transitions of gas in a 2D nanopore
Grinyaev, Yurii V.; Chertova, Nadezhda V.; Psakhie, Sergei G.
2015-10-27
An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.
Energy levels of double triangular graphene quantum dots
Liang, F. X.; Jiang, Z. T. Zhang, H. Y.; Li, S.; Lv, Z. T.
2014-09-28
We investigate theoretically the energy levels of the coupled double triangular graphene quantum dots (GQDs) based on the tight-binding Hamiltonian model. The double GQDs including the ZZ-type, ZA-type, and AA-type GQDs with the two GQDs having the zigzag or armchair boundaries can be coupled together via different interdot connections, such as the direct coupling, the chains of benzene rings, and those of carbon atoms. It is shown that the energy spectrum of the coupled double GQDs is the amalgamation of those spectra of the corresponding two isolated GQDs with the modification triggered by the interdot connections. The interdot connection is inclined to lift up the degeneracies of the energy levels in different degree, and as the connection changes from the direct coupling to the long chains, the removal of energy degeneracies is suppressed in ZZ-type and AA-type double GQDs, which indicates that the two coupled GQDs are inclined to become decoupled. Then we consider the influences on the spectra of the coupled double GQDs induced by the electric fields applied on the GQDs or the connection, which manifests as the global spectrum redistribution or the local energy level shift. Finally, we study the symmetrical and asymmetrical energy spectra of the double GQDs caused by the substrates supporting the two GQDs, clearly demonstrating how the substrates affect the double GQDs' spectrum. This research elucidates the energy spectra of the coupled double GQDs, as well as the mechanics of manipulating them by the electric field and the substrates, which would be a significant reference for designing GQD-based devices.
Alignment of electronic energy levels at electrochemical interfaces.
Cheng, Jun; Sprik, Michiel
2012-08-28
The position of electronic energy levels in a phase depends on the surface potentials at its boundaries. Bringing two phases in contact at an interface will alter the surface potentials shifting the energy levels relative to each other. Calculating such shifts for electrochemical interfaces requires a combination of methods from computational surface science and physical chemistry. The problem is closely related to the computation of potentials of electrochemically inactive electrodes. These so-called ideally polarizable interfaces are impossible to cross for electrons. In this perspective we review two density functional theory based methods that have been developed for this purpose, the workfunction method and the hydrogen insertion method. The key expressions of the two methods are derived from the formal theory of absolute electrode potentials. As an illustration of the workfunction method we review the computation of the potential of zero charge of the Pt(111)-water interface as recently published by a number of groups. The example of the hydrogen insertion method is from our own work on the rutile TiO(2)(110)-water interface at the point of zero proton charge. The calculations are summarized in level diagrams aligning the electronic energy levels of the solid electrode (Fermi level of the metal, valence band maximum and conduction band minimum of the semiconductor) to the band edges of liquid water and the standard potential for the reduction of the hydroxyl radical. All potentials are calculated at the same level of density functional theory using the standard hydrogen electrode as common energy reference. Comparison to experiment identifies the treatment of the valence band of water as a potentially dangerous source of error for application to electrocatalysis and photocatalysis.
Accurate energy levels for singly ionized platinum (Pt II)
NASA Technical Reports Server (NTRS)
Reader, Joseph; Acquista, Nicolo; Sansonetti, Craig J.; Engleman, Rolf, Jr.
1988-01-01
New observations of the spectrum of Pt II have been made with hollow-cathode lamps. The region from 1032 to 4101 A was observed photographically with a 10.7-m normal-incidence spectrograph. The region from 2245 to 5223 A was observed with a Fourier-transform spectrometer. Wavelength measurements were made for 558 lines. The uncertainties vary from 0.0005 to 0.004 A. From these measurements and three parity-forbidden transitions in the infrared, accurate values were determined for 28 even and 72 odd energy levels of Pt II.
Charge retention in quantized energy levels of nanocrystals
NASA Astrophysics Data System (ADS)
Dâna, Aykutlu; Akça, İmran; Ergun, Orçun; Aydınlı, Atilla; Turan, Raşit; Finstad, Terje G.
2007-04-01
Understanding charging mechanisms and charge retention dynamics of nanocrystal (NC) memory devices is important in optimization of device design. Capacitance spectroscopy on PECVD grown germanium NCs embedded in a silicon oxide matrix was performed. Dynamic measurements of discharge dynamics are carried out. Charge decay is modelled by assuming storage of carriers in the ground states of NCs and that the decay is dominated by direct tunnelling. Discharge rates are calculated using the theoretical model for different NC sizes and densities and are compared with experimental data. Experimental results agree well with the proposed model and suggest that charge is indeed stored in the quantized energy levels of the NCs.
Li, Huashan; Lin, Zhibin; Lusk, Mark T. Wu, Zhigang
2014-10-21
The universal and fundamental criteria for charge separation at interfaces involving nanoscale materials are investigated. In addition to the single-quasiparticle excitation, all the two-quasiparticle effects including exciton binding, Coulomb stabilization, and exciton transfer are considered, which play critical roles on nanoscale interfaces for optoelectronic applications. We propose a scheme allowing adding these two-quasiparticle interactions on top of the single-quasiparticle energy level alignment for determining and illuminating charge separation at nanoscale interfaces. Employing the many-body perturbation theory based on Green's functions, we quantitatively demonstrate that neglecting or simplifying these crucial two-quasiparticle interactions using less accurate methods is likely to predict qualitatively incorrect charge separation behaviors at nanoscale interfaces where quantum confinement dominates.
Energy level control: toward an efficient hot electron transport
NASA Astrophysics Data System (ADS)
Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu
2014-08-01
Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the `excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells.
Energy level control: toward an efficient hot electron transport
Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu
2014-01-01
Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the ‘excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells. PMID:25099864
Energy level control: toward an efficient hot electron transport.
Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu
2014-08-07
Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the 'excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells.
Energy levels and radiative rates for transitions in Mo XV
NASA Astrophysics Data System (ADS)
El-Sayed, F.; Attia, S. M.
2017-07-01
Energy levels, wavelengths, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for transitions among the fine-structure levels belonging to the (1s22s22p6)3s23p63d10, 3s23p63d94l, 3s23p53d104l, and 3s3p63d104l (l = s, p, d, f) configurations of the Ni-like Molybdenum, Mo XV. The results for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest levels of Mo XV have been reported and compared with available NIST results.
Abou El-Maaref, A.; Ahmad, Mahmoud; Allam, S.H.
2014-05-15
Energy levels, oscillator strengths, and transition probabilities for transitions among the 14 LS states belonging to configurations of sulfur-like iron, Fe XI, have been calculated. These states are represented by configuration interaction wavefunctions and have configurations 3s{sup 2}3p{sup 4}, 3s3p{sup 5}, 3s{sup 2}3p{sup 3}3d, 3s{sup 2}3p{sup 3}4s, 3s{sup 2}3p{sup 3}4p, and 3s{sup 2}3p{sup 3}4d, which give rise to 123 fine-structure energy levels. Extensive configuration interaction calculations using the CIV3 code have been performed. To assess the importance of relativistic effects, the intermediate coupling scheme by means of the Breit–Pauli Hamiltonian terms, such as the one-body mass correction and Darwin term, and spin–orbit, spin–other-orbit, and spin–spin corrections, are incorporated within the code. These incorporations adjusted the energy levels, therefore the calculated values are close to the available experimental data. Comparisons between the present calculated energy levels as well as oscillator strengths and both experimental and theoretical data have been performed. Our results show good agreement with earlier works, and they might be useful in thermonuclear fusion research and astrophysical applications. -- Highlights: •Accurate atomic data of iron ions are needed for identification of solar corona. •Extensive configuration interaction wavefunctions including 123 fine-structure levels have been calculated. •The relativistic effects by means of the Breit–Pauli Hamiltonian terms are incorporated. •This incorporation adjusts the energy levels, therefore the calculated values are close to experimental values.
Energy level spacing distribution at the quantum Hall transition
NASA Astrophysics Data System (ADS)
Roemer, Rudolf A.; Cain, Philipp; Raikh, Mikhail E.; Schreiber, Michael
2002-03-01
We apply the renormalization group (RG) approach to study the energy level statistics at the integer quantum Hall transition. Within the RG approach the macroscopic array of saddle points of the Chalker-Coddington network is replaced by a fragment consisting of only five saddle points. Previously we have demonstrated that the RG approach reproduces the distribution of the power transmission coefficients at the transition, P(T), with very high accuracy.(P. Cain, M.E. Raikh, R.A. Roemer, M. Schreiber, Phys. Rev. B 64), 235326-9 (2001). To assess the level statistics we analyze the phases of the transmission coefficients. We find that, at the transition, the level spacing distribution (LSD) is close to that for the unitary ensemble with well-pronounced level repulsion. We emphasize that a metal-like LSD emerges when the fixed point distribution P(T) is used. We check that away from the transition the LSD crosses over towards the Poisson distribution.
Broadband Luminescence in Rare Earth Doped Sr2SiS4: Relating Energy Levels of Ce3+ and Eu2+
Parmentier, Anthony B.; Smet, Philippe F.; Poelman, Dirk
2013-01-01
Sr2SiS4:Ce3+ is an efficient blue-emitting (460 nm) phosphor, excitable with light of wavelengths up to 420 nm. From the excitation spectrum, we construct the energy level scheme and use it to check the predictive power of the Dorenbos model, relating the positions of the Ce3+ energy levels with those of Eu2+ in the same host. For strontium thiosilicate, this method gives excellent results and allows us to determine which of two available crystallographic sites is occupied by cerium. We use the Dorenbos method for extracting information on the coordination of Ce3+ from the observed crystal field splitting. PMID:28811459
Energy levels and transition probability matrix elements of ruby for maser applications
NASA Technical Reports Server (NTRS)
Berwin, R. W.
1971-01-01
Program computes fine structure energy levels of ruby as a function of magnetic field. Included in program is matrix formulation, each row of which contains a magnetic field and four corresponding energy levels.
Sleep and brain energy levels: ATP changes during sleep.
Dworak, Markus; McCarley, Robert W; Kim, Tae; Kalinchuk, Anna V; Basheer, Radhika
2010-06-30
Sleep is one of the most pervasive biological phenomena, but one whose function remains elusive. Although many theories of function, indirect evidence, and even common sense suggest sleep is needed for an increase in brain energy, brain energy levels have not been directly measured with modern technology. We here report that ATP levels, the energy currency of brain cells, show a surge in the initial hours of spontaneous sleep in wake-active but not in sleep-active brain regions of rat. The surge is dependent on sleep but not time of day, since preventing sleep by gentle handling of rats for 3 or 6 h also prevents the surge in ATP. A significant positive correlation was observed between the surge in ATP and EEG non-rapid eye movement delta activity (0.5-4.5 Hz) during spontaneous sleep. Inducing sleep and delta activity by adenosine infusion into basal forebrain during the normally active dark period also increases ATP. Together, these observations suggest that the surge in ATP occurs when the neuronal activity is reduced, as occurs during sleep. The levels of phosphorylated AMP-activated protein kinase (P-AMPK), well known for its role in cellular energy sensing and regulation, and ATP show reciprocal changes. P-AMPK levels are lower during the sleep-induced ATP surge than during wake or sleep deprivation. Together, these results suggest that sleep-induced surge in ATP and the decrease in P-AMPK levels set the stage for increased anabolic processes during sleep and provide insight into the molecular events leading to the restorative biosynthetic processes occurring during sleep.
Abou El-Maaref, A.; Allam, S.H.; El-Sherbini, Th.M.
2014-01-15
The energy levels, oscillator strengths, line strengths, and transition probabilities for transitions among the terms belonging to the 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p and 3s{sup 2}3p4d configurations of silicon-like ions (Zn XVII, Ga XVIII, Ge XIX, and As XX) have been calculated using the configuration-interaction code CIV3. The calculations have been carried out in the intermediate coupling scheme using the Breit–Pauli Hamiltonian. The present calculations have been compared with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels have also been calculated. -- Highlights: •We have calculated the fine-structure energy levels of Si-like Zn, Ga, Ge and As. •The calculations are performed using the configuration interaction method (CIV3). •We have calculated the oscillator strengths, line strengths and transition rates. •The wavelengths of the transitions are listed in this article. •We also have made comparisons between our data and other calculations.
A rotamer energy level study of sulfuric acid
NASA Astrophysics Data System (ADS)
Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri
2013-10-01
It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm-1 on average, with an increase of 8.7 cm-1 in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.
A rotamer energy level study of sulfuric acid.
Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri
2013-10-14
It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.
NASA Astrophysics Data System (ADS)
Zhang, Zhi-Jun; Feng, Ang; Chen, Xiang-Yang; Zhao, Jing-Tai
2013-12-01
RE3+ (RE = Pr, Sm, Er, Tm)-activated CaZnOS samples were prepared by a solid-state reaction method at high temperature, and their photoluminescence properties were investigated. Doping with RE3+ (RE = Pr, Sm, Er, Tm) into layered-CaZnOS resulted in typical RE3+ (RE = Pr, Sm, Er, Tm) f-f line absorptions and emissions, as well as the charge transfer band of Sm3+ at about 3.3 eV. The energy level scheme containing the position of the 4f and 5d levels of all divalent and trivalent lanthanide ions with respect to the valence and conduction bands of CaZnOS has been constructed based on the new data presented in this work, together with the data from literature on Ce3+ and Eu2+ doping in CaZnOS. The detailed energy level scheme provides a platform for interpreting the optical spectra and could be used to comment on the valence stability of the lanthanide ions in CaZnOS.
Binding energy levels of a slowly moving ion in dusty plasmas
NASA Astrophysics Data System (ADS)
Hu, Hongwei; Li, Fuli
2013-02-01
The near field electric potential of a slowly moving ion in complex plasmas is studied. We find that the potential consists of the Debye-Hückel potential, the wake potential, and the potential associated with charge fluctuations. The binding energy levels of the ion are calculated by use of the Ritz variation method. The results show that the binding energy levels are related to the magnetic quantum number m. The binding energy levels are affected by speed of the ion and dust grain number density. In contract to isolated ion or static ion in plasmas, the binding energy levels of the ion are pushed up and even become unbounded.
Energy Levels and the de Broglie Relationship for High School Students
ERIC Educational Resources Information Center
Gianino, Concetto
2008-01-01
In this article, four examples of possible lessons on energy levels for high school are described: a particle in a box, a finite square well, the hydrogen atom and a harmonic oscillator. The energy levels are deduced through the use of the steady-state condition and the de Broglie relationship. In particular, the harmonic oscillator energy levels…
Energy Levels and the de Broglie Relationship for High School Students
ERIC Educational Resources Information Center
Gianino, Concetto
2008-01-01
In this article, four examples of possible lessons on energy levels for high school are described: a particle in a box, a finite square well, the hydrogen atom and a harmonic oscillator. The energy levels are deduced through the use of the steady-state condition and the de Broglie relationship. In particular, the harmonic oscillator energy levels…
Hinkelman, L M; Liu, D L; Metlay, L A; Waag, R C
1994-01-01
Ultrasonic pulse arrival time and energy level variations introduced by propagation through human abdominal wall specimens have been measured. A hemispheric transducer transmitted an ultrasonic pulse that was detected by a linear array transducer after propagation through an abdominal wall section. The array was translated in the elevation direction to collect data over a two-dimensional aperture. Differences in arrival time and energy level between the measured waveforms and calculated references that account for geometric delay and spreading were found. Plots of waveforms compensated for geometric path, maps of time delay differences and energy level fluctuations, and statistics derived from these for water paths and tissue paths characterize the measurement system and describe the time delay differences and energy level fluctuations caused by 14 different human abdominal wall specimens. Repeated measurements using the same specimens show that individual tissue path measurements are reproducible, the results depend on specimen position, and frozen storage of a specimen for three months does not appear to alter the time delay differences and energy level fluctuations produced by the specimen. Comparison of measurements at room and body temperature indicates that appreciably higher time delay differences occur at body temperature while energy level fluctuations and time delay difference patterns are less affected. For the 14 different abdominal wall specimens, the rms time delay differences and energy level fluctuations have average values of 43.0 ns and 3.30 dB, respectively, and the associated correlation lengths of the time delay differences and energy level fluctuations are 7.90 and 2.28 mm, respectively. The spatial patterns of time delay difference and energy level fluctuation in the reception plane appear largely uncorrelated, although some background variations in energy level fluctuation are similar to features in time delay difference maps. The results
NASA Technical Reports Server (NTRS)
Liechty, Derek S.; Lewis, Mark
2010-01-01
A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.
Rotation vibration energy level clustering in the XB1 ground electronic state of PH2
NASA Astrophysics Data System (ADS)
Yurchenko, S. N.; Thiel, W.; Jensen, Per; Bunker, P. R.
2006-10-01
We use previously determined potential energy surfaces for the Renner-coupled XB1 and AA1 electronic states of the phosphino (PH 2) free radical in a calculation of the energies and wavefunctions of highly excited rotational and vibrational energy levels of the X˜ state. We show how spin-orbit coupling, the Renner effect, rotational excitation, and vibrational excitation affect the clustered energy level patterns that occur. We consider both 4-fold rotational energy level clustering caused by centrifugal distortion, and vibrational energy level pairing caused by local mode behaviour. We also calculate ab initio dipole moment surfaces for the X˜ and A˜ states, and the X˜-A˜ transition moment surface, in order to obtain spectral intensities.
Energy level of the nitrogen dangling bond in amorphous silicon nitride
Warren, W.L. ); Kanicki, J. ); Robertson, J. ); Lenahan, P.M. )
1991-09-30
The composition dependence and room-temperature metastability of the paramagnetic nitrogen dangling-bond center is amorphous silicon nitride suggest that its energy level lies close to the N {ital p}{pi} states, in agreement with theoretical calculations.
Energy-level alignment at interfaces between manganese phthalocyanine and C60.
Waas, Daniel; Rückerl, Florian; Knupfer, Martin; Büchner, Bernd
2017-01-01
We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc) and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs) is rather small.
A transmon-based quantum half-adder scheme
NASA Astrophysics Data System (ADS)
Chatterjee, Dibyendu; Roy, Arijit
2015-09-01
A four-level qubit system is applied to realize quantum half-adder operation. The half-adder circuit is obtained in terms of a quantum CPHASE gate realized by the qubits comprised of four energy levels [C. P. Yang, Prog. Theor. Phys. 128, 587 (2012)], and such a CPHASE gate is demonstrated using the transmon. Commonly, higher energy levels are very sensitive and are easily perturbed by the noise sources. Compared to other qubit systems, the higher energy levels of the transmon are less prone to noise such as charge noise, flux noise and other noises. Further, the order of the dephasing time of the higher energy levels (third and fourth energy levels) is nearly the same as that of the lower energy levels of the transmon when the ratio between the Josephson energy and the charging energy ≫ 1. A system of three transmons coupled to a single high quality-factor superconducting coplanar resonator is demonstrated to obtain two- and three-qubit CPHASE gates which are in turn used to obtain the quantum half-adder operation. The main advantage of this quantum half-adder scheme is the reduction in the number of required elementary gates, leading to a significant increase in operational speed and robustness compared to the other existing half-adder schemes. The operational time of a complete half-adder operation is ˜ 37 ns. The methods presented in this article can also be implemented for more complicated quantum circuits.
Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation
Bernardo, Reginald Christian S. Esguerra, Jose Perico H.
2016-10-15
The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl–Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl–Teller and Gaussian wells.
Study of the crossing of quasi-energy levels in a four-level system
Arushanyan, S; Melikyan, A; Saakyan, S
2011-05-31
It was shown previously that in taking into account only dipole transitions, the crossing of quasi-energy levels is possible in the system if any of the transitions forms a closed loop. It followed herefrom that for the analysis of the crossing conditions, it is necessary to consider a system which has at least four levels. In this paper we show that we can uniquely specify which quasi-energy levels cross at the given values of the parameters of the atomic system and radiation field, without solving an algebraic quartic equation. It was found that the most suitable system for the implementation of the crossing is the group of energy levels {sup 5}S{sub 1/2}, {sup 5}P{sub 1/2}, {sup 5}P{sub 3/2} and {sup 5}D{sub 3/2} of a rubidium atom. The performed calculations of the laser field intensity and frequency values at which crossing takes place in this system show that they are easily attainable. It turned out that in this system there occur crossing of quasi-energy levels corresponding to the excited atomic levels. (intersection of quasi-energy levels)
NASA Astrophysics Data System (ADS)
Saloman, Edward B.; Kramida, Alexander
2017-08-01
The energy levels, observed spectral lines, and transition probabilities of singly ionized vanadium, V ii, have been compiled. The experimentally derived energy levels belong to the configurations 3d 4, 3d 3 ns (n = 4, 5, 6), 3d 3 np, and 3d 3 nd (n = 4, 5), 3d 34f, 3d 24s 2, and 3d 24s4p. Also included are values for some forbidden lines that may be of interest to the astrophysical community. Experimental Landé g-factors and leading percentages for the levels are included when available, as well as Ritz wavelengths calculated from the energy levels. Wavelengths and transition probabilities are reported for 3568 and 1896 transitions, respectively. From the list of observed wavelengths, 407 energy levels are determined. The observed intensities, normalized to a common scale, are provided. From the newly optimized energy levels, a revised value for the ionization energy is derived, 118,030(60) cm-1, corresponding to 14.634(7) eV. This is 130 cm-1 higher than the previously recommended value from Iglesias et al.
Role of energy-level mismatches in a multi-pathway complex of photosynthesis
NASA Astrophysics Data System (ADS)
Lim, James; Ryu, Junghee; Lee, Changhyoup; Yoo, Seokwon; Jeong, Hyunseok; Lee, Jinhyoung
2011-10-01
Considering a multi-pathway structure in a light-harvesting complex of photosynthesis, we investigated the role of energy-level mismatches between antenna molecules in transferring the absorbed energy to a reaction center (RC). We found a condition in which the antenna molecules faithfully play their roles: when their effective absorption ratios are larger than those of the receiver molecule directly coupled to the RC. In the absence of energy-level mismatches and dephasing noise, there arises quantum destructive interference between multiple paths that restricts the energy transfer. On the other hand, the destructive interference diminishes as asymmetrically biasing the energy-level mismatches and/or introducing quantum noise of dephasing for the antenna molecules, so that the transfer efficiency is greatly enhanced to nearly unity. Remarkably, the near-unity efficiency can be achieved at a wide range of asymmetric energy-level mismatches. Temporal characteristics are also optimized at the energy-level mismatches where the transfer efficiency is nearly unity. We discuss these effects, in particular, for the Fenna-Matthews-Olson complex.
Energy levels of one-dimensional systems satisfying the minimal length uncertainty relation
NASA Astrophysics Data System (ADS)
Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.
2016-10-01
The standard approach to calculating the energy levels for quantum systems satisfying the minimal length uncertainty relation is to solve an eigenvalue problem involving a fourth- or higher-order differential equation in quasiposition space. It is shown that the problem can be reformulated so that the energy levels of these systems can be obtained by solving only a second-order quasiposition eigenvalue equation. Through this formulation the energy levels are calculated for the following potentials: particle in a box, harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well. For the particle in a box, the second-order quasiposition eigenvalue equation is a second-order differential equation with constant coefficients. For the harmonic oscillator, Pöschl-Teller well, Gaussian well, and double-Gaussian well, a method that involves using Wronskians has been used to solve the second-order quasiposition eigenvalue equation. It is observed for all of these quantum systems that the introduction of a nonzero minimal length uncertainty induces a positive shift in the energy levels. It is shown that the calculation of energy levels in systems satisfying the minimal length uncertainty relation is not limited to a small number of problems like particle in a box and the harmonic oscillator but can be extended to a wider class of problems involving potentials such as the Pöschl-Teller and Gaussian wells.
Effect of temperature-dependent energy-level shifts on a semiconductor's Peltier heat
NASA Astrophysics Data System (ADS)
Emin, David
1984-11-01
The Peltier heat of a charge carrier in a semiconductor is calculated for the situation in which the electronic energy levels are temperature dependent. The temperature dependences of the electronic energy levels, generally observed optically, arise from their dependences on the vibrational energy of the lattice (e.g., as caused by thermal expansion). It has been suggested that these temperature dependences will typically have a major effect on the Peltier heat. The Peltier heat associated with a given energy level is a thermodynamic quantity; it is the product of the temperature and the change of the entropy of the system when a carrier is added in that level. As such, the energy levels cannot be treated as explicitly temperature dependent. The electron-lattice interaction causing the temperature dependence must be expressly considered. It is found that the carrier's interaction with the atomic vibrations lowers its electronic energy. However, the interaction of the carrier with the atomic vibrations also causes an infinitesimal lowering (~1N) of each of the N vibrational frequencies. As a result, there is a finite carrier-induced increase in the average vibrational energy. Above the Debye temperature, this cancels the lowering of the carrier's electronic energy. Thus, the standard Peltier-heat formula, whose derivation generally ignores the temperature dependence of the electronic energy levels, is regained. This explains the apparent success of the standard formula in numerous analyses of electronic transport experiments.
Impact behaviour of Napier/polyester composites under different energy levels
NASA Astrophysics Data System (ADS)
Fahmi, I.; Majid, M. S. Abdul; Afendi, M.; Haslan, M.; Helmi E., A.; M. Haameem J., A.
2016-07-01
The effects of different energy levels on the impact behaviour of Napier fibre/polyester reinforced composites were investigated. Napier fibre was extracted using traditional water retting process to be utilized as reinforcing materials in polyester composite laminates. 25% fibre loading composite laminates were prepared and impacted at three different energy levels; 2.5,5 and 7.5 J using an instrumented drop weight impact testing machine (IMATEK IM10). The outcomes show that peak force and contact time increase with increased impact load. The energy absorption was then calculated from the force displacement curve. The results indicated that the energy absorption decreases with increasing energy levels of the impact. Impacted specimens were observed visually for fragmentation fracture using an optical camera to identify the failure mechanisms. Fracture fragmentation pattern from permanent dent to perforation with radial and circumferential was observed.
Chemical control over the energy-level alignment in a two-terminal junction.
Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C S Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A
2016-07-26
The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions.
Chemical control over the energy-level alignment in a two-terminal junction
Yuan, Li; Franco, Carlos; Crivillers, Núria; Mas-Torrent, Marta; Cao, Liang; Sangeeth, C. S. Suchand; Rovira, Concepció; Veciana, Jaume; Nijhuis, Christian A.
2016-01-01
The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-level pinning, making it difficult to control the energy-level alignment of the system. Here we report an enhancement of 2 orders of magnitude of the tunnelling current in a two-terminal junction via chemical molecular orbital control, changing chemically the molecular component between a stable radical and its non-radical form without altering the supramolecular structure of the junction. Our findings demonstrate that the energy-level alignment in self-assembled monolayer-based junctions can be regulated by purely chemical modifications, which seems an attractive alternative to control the electrical properties of two-terminal junctions. PMID:27456200
Fabbris, G.; Meyers, D.; Okamoto, J.; ...
2016-09-30
We used resonant inelastic x-ray scattering to investigate the electronic origin of orbital polarization in nickelate heterostructures taking LaTiO3-LaNiO3-3×(LaAlO3), a system with exceptionally large polarization, as a model system. Furthermore, we find that heterostructuring generates only minor changes in the Ni 3d orbital energy levels, contradicting the often-invoked picture in which changes in orbital energy levels generate orbital polarization. Instead, O K-edge x-ray absorption spectroscopy demonstrates that orbital polarization is caused by an anisotropic reconstruction of the oxygen ligand hole states. This also provides an explanation for the limited success of theoretical predictions based on tuning orbital energy levels andmore » implies that future theories should focus on anisotropic hybridization as the most effective means to drive large changes in electronic structure and realize novel emergent phenomena.« less
Van der Waals potential and vibrational energy levels of the ground state radon dimer
NASA Astrophysics Data System (ADS)
Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei
2017-08-01
In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.
Fabbris, G; Meyers, D; Okamoto, J; Pelliciari, J; Disa, A S; Huang, Y; Chen, Z-Y; Wu, W B; Chen, C T; Ismail-Beigi, S; Ahn, C H; Walker, F J; Huang, D J; Schmitt, T; Dean, M P M
2016-09-30
Resonant inelastic x-ray scattering is used to investigate the electronic origin of orbital polarization in nickelate heterostructures taking LaTiO_{3}-LaNiO_{3}-3×(LaAlO_{3}), a system with exceptionally large polarization, as a model system. We find that heterostructuring generates only minor changes in the Ni 3d orbital energy levels, contradicting the often-invoked picture in which changes in orbital energy levels generate orbital polarization. Instead, O K-edge x-ray absorption spectroscopy demonstrates that orbital polarization is caused by an anisotropic reconstruction of the oxygen ligand hole states. This provides an explanation for the limited success of theoretical predictions based on tuning orbital energy levels and implies that future theories should focus on anisotropic hybridization as the most effective means to drive large changes in electronic structure and realize novel emergent phenomena.
Fabbris, G.; Meyers, D.; Okamoto, J.; Pelliciari, J.; Disa, A. S.; Huang, Y.; Chen, Z. -Y.; Wu, W. B.; Chen, C. T.; Ismail-Beigi, S.; Ahn, C. H.; Walker, F. J.; Huang, D. J.; Schmitt, T.; Dean, M. P. M.
2016-09-30
We used resonant inelastic x-ray scattering to investigate the electronic origin of orbital polarization in nickelate heterostructures taking LaTiO_{3}-LaNiO_{3}-3×(LaAlO_{3}), a system with exceptionally large polarization, as a model system. Furthermore, we find that heterostructuring generates only minor changes in the Ni 3d orbital energy levels, contradicting the often-invoked picture in which changes in orbital energy levels generate orbital polarization. Instead, O K-edge x-ray absorption spectroscopy demonstrates that orbital polarization is caused by an anisotropic reconstruction of the oxygen ligand hole states. This also provides an explanation for the limited success of theoretical predictions based on tuning orbital energy levels and implies that future theories should focus on anisotropic hybridization as the most effective means to drive large changes in electronic structure and realize novel emergent phenomena.
Impact behaviour of Napier/polyester composites under different energy levels
Fahmi, I. Majid, M. S. Abdul Afendi, M. Haameem, J. M.A.; Haslan, M. Helmi, E. A.
2016-07-19
The effects of different energy levels on the impact behaviour of Napier fibre/polyester reinforced composites were investigated. Napier fibre was extracted using traditional water retting process to be utilized as reinforcing materials in polyester composite laminates. 25% fibre loading composite laminates were prepared and impacted at three different energy levels; 2.5,5 and 7.5 J using an instrumented drop weight impact testing machine (IMATEK IM10). The outcomes show that peak force and contact time increase with increased impact load. The energy absorption was then calculated from the force displacement curve. The results indicated that the energy absorption decreases with increasing energy levels of the impact. Impacted specimens were observed visually for fragmentation fracture using an optical camera to identify the failure mechanisms. Fracture fragmentation pattern from permanent dent to perforation with radial and circumferential was observed.
The energy levels and transition properties of In-like ions
NASA Astrophysics Data System (ADS)
Wang, H.-W.; Zhang, L.; Jiang, G.; Li, X.-F.; Wang, H.-B.
2017-08-01
The energy levels and transition properties of In-like ions are investigated by using the multi-configuration Dirac-Hartree-Fock method. The results for the energy levels, transition probabilities, wavelengths, line strengths and lifetimes of In-like Cs VII—Pm XIII are reported. Relativistic effects and electron correlation are included. Our calculations agree well with the experimental and other theoretical values. The new data of energy levels and transition parameters are predicted. The level crossing happens between the configurations 5s 24f and 5s 25p with increasing nuclear charge. The transition frequencies are within the range of usual lasers because of the level crossing. In-like ions may be developed into atomic clock.
NASA Astrophysics Data System (ADS)
Liu, Xuan-Zuo; Tian, Dong-Ping; Chong, Bo
2016-06-01
Liu et al. [Phys. Rev. Lett. 90(17), 170404 (2003)] proved that the characters of transition probabilities in the adiabatic limit should be entirely determined by the topology of energy levels and the stability of fixed points in the classical Hamiltonian system, according to the adiabatic theorem. In the special case of nonlinear Landau-Zener model, we simplify their results to be that the properties of transition probabilities in the adiabatic limit should just be determined by the attributes of fixed points. It is because the topology of energy levels is governed by the behavior and symmetries of fixed points, and intuitively this fact is represented as a correspondence between energy levels and evolution curves of the fixed points which can be quantitatively described as the same complexity numbers.
Opitz, Andreas
2017-04-05
Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground
NASA Astrophysics Data System (ADS)
Opitz, Andreas
2017-04-01
Planar organic heterojunctions are widely used in photovoltaic cells, light-emitting diodes, and bilayer field-effect transistors. The energy level alignment in the devices plays an important role in obtaining the aspired gap arrangement. Additionally, the π-orbital overlap between the involved molecules defines e.g. the charge-separation efficiency in solar cells due to charge-transfer effects. To account for both aspects, direct/inverse photoemission spectroscopy and near edge x-ray absorption fine structure spectroscopy were used to determine the energy level landscape and the molecular orientation at prototypical planar organic heterojunctions. The combined experimental approach results in a comprehensive model for the electronic and morphological characteristics of the interface between the two investigated molecular semiconductors. Following an introduction on heterojunctions used in devices and on energy levels of organic materials, the energy level alignment of planar organic heterojunctions will be discussed. The observed energy landscape is always determined by the individual arrangement between the energy levels of the molecules and the work function of the electrode. This might result in contact doping due to Fermi level pinning at the electrode for donor/acceptor heterojunctions, which also improves the solar cell efficiency. This pinning behaviour can be observed across an unpinned interlayer and results in charge accumulation at the donor/acceptor interface, depending on the transport levels of the respective organic semiconductors. Moreover, molecular orientation will affect the energy levels because of the anisotropy in ionisation energy and electron affinity and is influenced by the structural compatibility of the involved molecules at the heterojunction. High structural compatibility leads to π-orbital stacking between different molecules at a heterojunction, which is of additional interest for photovoltaic active interfaces and for ground
Experimental Energy Levels and Partition Function of the 12C2 Molecule
NASA Astrophysics Data System (ADS)
Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan
2016-06-01
The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1. This well-determined energy difference should facilitate observations of singlet-triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.
Energy Levels and Half-Lives of Gallium Isotopes Obtained by Photo-Nuclear Reaction
NASA Astrophysics Data System (ADS)
Dulger, F.; Akkoyun, S.; Bayram, T.; Dapo, H.; Boztosun, I.
2015-04-01
We have run an experiment to determine the energy levels and half-lives of Gallium nucleus by using the photonuclear reactions with end-point energy of 18 MeV bremsstrahlung photons, produced by a clinical linear accelerator. As a result of 71Ga(y,n)70Ga and 69Ga(Y,n)68Ga photonuclear reactions, the energy levels and half-lives of 70Ga and 68Ga nuclei have been determined. The results are in good agreement with the literature values.
Tuning the HOMO and LUMO energy levels of organic chromophores for dye sensitized solar cells.
Hagberg, Daniel P; Marinado, Tannia; Karlsson, Karl Martin; Nonomura, Kazuteru; Qin, Peng; Boschloo, Gerrit; Brinck, Tore; Hagfeldt, Anders; Sun, Licheng
2007-12-07
A series of organic chromophores have been synthesized in order to approach optimal energy level composition in the TiO2-dye-iodide/triiodide system in the dye-sensitized solar cells. HOMO and LUMO energy level tuning is achieved by varying the conjugation between the triphenylamine donor and the cyanoacetic acid acceptor. This is supported by spectral and electrochemical experiments and TDDFT calculations. These results show that energetic tuning of the chromophores was successful and fulfilled the thermodynamic criteria for dye-sensitized solar cells, electrical losses depending on the size and orientation of the chromophores were observed.
NASA Astrophysics Data System (ADS)
Trupthi Devaiah, C.; Hemavathi, B.; Ahipa, T. N.
2017-03-01
Versatile conjugated small molecules bearing cyanopyridone core (CP1-5), composed of various donor/acceptor moieties at position - 4 and - 6 have been designed, developed and characterized. Their solvatochromic studies were conducted and analyzed using Lippert-Mataga, Kamlet-Taft and Catalan solvent scales and interesting results were obtained. The polarizability/dipolarity of the solvent greatly influenced the spectra. The electrochemical studies were carried out using cyclic voltammetry to calculate the HOMO-LUMO energy levels. The study revealed that the synthesized conjugated small molecules possess low lying HOMO energy levels which can be exploited for application in various fields of optoelectronics.
Time resolved resonant photoemission study of energy level alignment at donor/acceptor interfaces
NASA Astrophysics Data System (ADS)
Costantini, R.; Pincelli, T.; Cossaro, A.; Verdini, A.; Goldoni, A.; Cichoň, S.; Caputo, M.; Pedio, M.; Panaccione, G.; Silly, M. G.; Sirotti, F.; Morgante, A.; Dell'Angela, M.
2017-09-01
The knowledge of the picosecond dynamics of the energy level alignment between donor and acceptor materials in organic photovoltaic devices under working conditions is a challenge for fundamental material research. We measured by means of time-resolved Resonant X-ray Photoemission Spectroscopy (RPES) the energy level alignment in ZnPc/C60 films. We employed 800 nm femtosecond laser pulses to pump the system simulating sunlight excitation and X-rays from the synchrotron as a probe. We measured changes in the valence bands due to pump induced modifications of the interface dipole. Our measurements prove the feasibility of time-resolved RPES with high repetition rate sources.
Energy-level alignment at interfaces between manganese phthalocyanine and C60
Rückerl, Florian; Büchner, Bernd
2017-01-01
We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc) and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs) is rather small. PMID:28546887
Energy levels of odd-even nuclei using broken pair model
Hamammu, I. M.; Haq, S.; Eldahomi, J. M.
2012-09-06
A method to calculate energy levels and wave functions of odd-even nuclei, in the frame work of the broken pair model have been developed. The accuracy of the model has been tested by comparing the shell model results of limiting cases in which the broken pair model exactly coincides with the shell model, where there are two-proton/neutron + one-neutron/proton in the valence levels. The model is then applied to calculate the energy levels of some nuclei in the Zirconium region. The model results compare reasonably well with the shell model as well as with the experimental data.
Inversion Vibrational Energy Levels of AsH3 + Studied by Zero-Kinetic Photoelectron Spectroscopy
NASA Astrophysics Data System (ADS)
Mo, Yuxiang
2016-06-01
The rotational-resolved vibrational spectra of AsH3 + have been measured for the first time with vibrational energies up to 6000 wn above the ground state using zero-kinetic energy photoelectron spectroscopic method. The inversion vibrational energy levels (νb{2}) and the corresponding rotational constants for the νb{2} =0-16 have been determined. The tunneling splittings of the inversion vibration energy levels have been observed for the ground and the first excited vibrational states. The geometric parameters of AsH3 + as a function of inversion vibrational quantum states have been determined, indicating that the geometric structure of the cation changes from near planar structure to a pyramidal structure with more vibrational excitations. In addition to the experimental measurement, a two-dimensional theoretical calculation including the two symmetric vibrational modes was performed to determine the energy levels of the symmetric inversion and As-H stretching vibrations. The calculated vibrational energy levels are in good agreement with the experimental results. The first adiabatic ionization energy (IE) for AsH3 was also accurately determined. The result of this work will be compared with our published result on the PH3+.
Suppressing recombination in polymer photovoltaic devices via energy-level cascades.
Tan, Zhi-Kuang; Johnson, Kerr; Vaynzof, Yana; Bakulin, Artem A; Chua, Lay-Lay; Ho, Peter K H; Friend, Richard H
2013-08-14
An energy cascading structure is designed in a polymer photovoltaic device to suppress recombination and improve quantum yields. By the insertion of a thin polymer interlayer with intermediate energy levels, electrons and holes can effectively shuttle away from each other while being spatially separated from recombination. An increase in open-circuit voltage and short-circuit current are observed in modified devices.
Self-energy shift of the energy levels of atomic hydrogen in photonic crystal medium
NASA Astrophysics Data System (ADS)
Gainutdinov, R. Kh; Khamadeev, M. A.; Steryakov, O. V.; Ziyatdinova, K. A.; Salakhov, M. Kh
2016-05-01
Corrections to the average kinetic energy of atomic electrons caused by the change in electron mass in the photonic crystal medium are investigated. Corresponding shift of energy levels of atoms placed in a photonic crystal is shown to be of order of the ordinary Lamb shift.
Peculiarities of collisional excitation transfer with excited screened energy levels of atoms
Gerasimov, V. A.; Gerasimov, V. V.; Pavlinskiy, A. V.
2007-09-15
We report an experimental discovery of deviations from the known regularities in collisional excitation transfer processes for metal atoms. The collisional excitation transfer with excited screened energy levels of thulium and dysprosium atoms is studied. The selecting role of the screening 6s shell in collisional excitation transfer is shown.
Probing Energy Levels of Large Array Quantum Dot Superlattice by Electronic Transport Measurement
NASA Astrophysics Data System (ADS)
Bisri, S. Z.; Degoli, E.; Spallanzani, N.; Krishnan, G.; Kooi, B.; Ghica, C.; Yarema, M.; Protesescu, L.; Heiss, W.; Kovalenko, M.; Pulci, O.; Ossicini, S.; Iwasa, Y.; Loi, M. A.
2015-03-01
Colloidal quantum dot superlattice (CQDS) emerges as new type of hybrid solids allowing easy fabrication of devices that exploits the quantum confinement properties of individual QD. This materials displays peculiar characters, making investigation of their transport properties nontrivial. Besides the bandgap variations, 0D nature of QD lead to the formation of discrete energy subbands. These subbands are crucial for multiple exciton generation (for efficient solar cell), thermoelectric material and multistate transistor. Full understanding of the CQDS energy level structure is vital to use them in complex devices. Here we show a powerful method to determine the CQDS electronic energy levels from their intrinsic charge transport characteristics. Via the use of ambipolar transistors with CQDS as active materials and gated using highly capacitive ionic liquid gating, Fermi energy can be largely tuned. It can access energy levels beyond QD's HOMO & LUMO. Ability to probe not only the bandgap, but also the discrete energy level from large assembly of QD at room temperature suggests the formation of energy minibands in this system.
Improved Experimental and Theoretical Energy Levels of Carbon I from Solar Infrared Spectra
NASA Technical Reports Server (NTRS)
Chang, Edward S.; Geller, Murray
1997-01-01
We have improved the energy levels in neutral carbon using high resolution infrared solar spectra. The main source is the ATMOS spectrum measured by the Fourier transaform spectroscopy technique from 600 to 4800 cm-1, supplemented by the MARK IV balloon data, covering from 4700 to 5700 cm-1.
Energy Levels in Helium and Neon Atoms by an Electron-Impact Method.
ERIC Educational Resources Information Center
Taylor, N.; And Others
1981-01-01
Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. (Author/SK)
Synthesis of silicon carbide nanopowders in free flowing plasma jet with different energy levels
NASA Astrophysics Data System (ADS)
Nikitin, D.; Sivkov, A.; Rahmatullin, I.; Ivashutenko, A.
2017-05-01
Silicon carbide (SiC) nanopowders were produced by the synthesis in an electrodischarge plasma jet generated by a high-current pulsed coaxial magnetoplasma accelerator. The present work focuses on the experiments where the obtained hypersonic plasma jet flew into space of the reactor chamber without impact on a target. The energy level of experiments was changed from ∼10.0 to ∼30.0 kJ. Four experiments were carried out at different energy levels. The powder products synthesized by the plasmadynamic method were studied by such well-known methods: X-ray diffraction (XRD), transmission electron microscopy (TEM). All the powders mainly contain cubic silicon carbide (β-SiC) particles with clear crystal structures and triangular shapes. SiC content reaches its maximum value 95% at the energy level 21.0 kJ, then SiC content is decreased to 70% the energy level 27.8 kJ. The powder crystallites in different experiments have approximately the same average crystallite size because quasistationary time, which allows growing powder crystallites, is absent.
Energy Levels in Helium and Neon Atoms by an Electron-Impact Method.
ERIC Educational Resources Information Center
Taylor, N.; And Others
1981-01-01
Electronic energy levels in noble gas atoms may be determined with a simple teaching apparatus incorporating a resonance potentials tube in which the electron beam intensity is held constant. The resulting spectra are little inferior to those obtained by more elaborate electron-impact methods and complement optical emission spectra. (Author/SK)
Unveiling universal trends for the energy level alignment in organic/oxide interfaces.
Martínez, José I; Flores, Fernando; Ortega, José; Rangan, Sylvie; Ruggieri, Charles M; Bartynski, Robert A
2017-09-20
In this perspective we present a comprehensive analysis of the energy level alignment at the interface between an organic monolayer (organic = perylenetetracarboxylic dianhydride, PTCDA, zinc tetraphenylporphyrin, Zn-TPP, and tetracyanoquinodimethane, TCNQ) and a prototypical oxide surface, TiO2(110), looking for universal behaviours. PTCDA shows a physisorbed interaction with TiO2 and a small interface dipole potential with its highest occupied molecular orbital (HOMO) energy level located in the oxide energy gap and the lowest occupied molecular orbital (LUMO) energy level located above the oxide conduction band minimum, EC. We analyse how the interface barrier depends on an external bias potential between the organic layer and the oxide surface, Δ, and find for this interface that the screening parameter S = d|(EC - HOMO)|dΔ is close to 1. In the second case, the Zn-TPP monolayer shows a moderate chemisorbed interaction with some charge transfer from the molecule to the oxide and a significant interface dipole potential, in such a way that S decreases to around 0.8. In the TCNQ/TiO2(110) case, the TCNQ molecules present a strong chemical interaction with the oxide; the LUMO energy level is located in the oxide energy gap in such a way that one electron is transferred from the oxide to the organic molecule; we also find that in this case S ≈ 0.5. All these cases can be integrated within a universal behaviour when (EC - HOMO) is calculated as a function of Δ; that function presents a zig-zag curve with a central part having an S-slope, and two plateaus associated with either the LUMO or the HOMO energy levels crossing the oxide Fermi level. In these plateaus, a Coulomb blockade regime arises and a pace charge layer develops in the oxide surface.
NASA Technical Reports Server (NTRS)
Cockrum, R. H.
1982-01-01
One method being used to determine energy level(s) and electrical activity of impurities in silicon is described. The method is called capacitance transient spectroscopy (CTS). It can be classified into three basic categories: the thermally stimulated capacitance method, the voltage-stimulated capacitance method, and the light-stimulated capacitance method; the first two categories are discussed. From the total change in capacitance and the time constant of the capacitance response, emission rates, energy levels, and trap concentrations can be determined. A major advantage of using CTS is its ability to detect the presence of electrically active impurities that are invisible to other techniques, such as Zeeman effect atomic absorption, and the ability to detect more than one electrically active impurity in a sample. Examples of detection of majority and minority carrier traps from gold donor and acceptor centers in silicon using the capacitance transient spectrometer are given to illustrate the method and its sensitivity.
NASA Technical Reports Server (NTRS)
Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)
1995-01-01
A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.
Continuous or discrete: Tuning the energy level alignment of organic layers with alkali dopants
NASA Astrophysics Data System (ADS)
Ules, Thomas; Lüftner, Daniel; Reinisch, Eva Maria; Koller, Georg; Puschnig, Peter; Ramsey, Michael G.
2016-11-01
This paper investigates the effects of cesium (Cs) deposited on pentacene (5A) and sexiphenyl (6P) monolayers on the Ag(110) substrate. The process of doping and the energy level alignment are studied quantitatively and contrasted. While ultimately for both molecules lowest unoccupied molecular orbital (LUMO) filling on charge transfer upon Cs dosing is observed, the doping processes are tellingly different. In the case of 5A, hybrid molecule-substrate states and doping states coexist at lowest Cs exposures, while for 6P doping states appear only after Cs has completely decoupled the monolayer from the substrate. With the support of density functional theory calculations, this different behavior is rationalized by the local character of electrostatic potential changes induced by dopants in relation to the spatial extent of the molecules. This also has severe effects on the energy level alignment, which for most dopant/molecule systems cannot be considered continuous but discrete.
First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.
2014-10-21
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and themore » dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less
First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces
Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.
2014-10-21
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.
First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces
NASA Astrophysics Data System (ADS)
Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.
2014-10-01
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101 ¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.
Delayed dopamine signaling of energy level builds appetitive long-term memory in Drosophila.
Musso, Pierre-Yves; Tchenio, Paul; Preat, Thomas
2015-02-24
Sensory cues relevant to a food source, such as odors, can be associated with post-ingestion signals related either to food energetic value or toxicity. Despite numerous behavioral studies, a global understanding of the mechanisms underlying these long delay associations remains out of reach. Here, we demonstrate in Drosophila that the long-term association between an odor and a nutritious sugar depends on delayed post-ingestion signaling of energy level. We show at the neural circuit level that the activity of two pairs of dopaminergic neurons is necessary and sufficient to signal energy level to the olfactory memory center. Accordingly, we have identified in these dopaminergic neurons a delayed calcium trace that correlates with appetitive long-term memory formation. Altogether, these findings demonstrate that the Drosophila brain remembers food quality through a two-step mechanism that consists of the integration of olfactory and gustatory sensory information and then post-ingestion energetic value.
NASA Technical Reports Server (NTRS)
Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)
1995-01-01
A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.
Energy level alignment between C 60 and Al using ultraviolet photoelectron spectroscopy
NASA Astrophysics Data System (ADS)
Seo, J. H.; Kang, S. J.; Kim, C. Y.; Cho, S. W.; Yoo, K.-H.; Whang, C. N.
2006-09-01
The energy level alignment between C 60 and Al has been investigated by using ultraviolet photoelectron spectroscopy. To obtain the interfacial electronic structure between C 60 and Al, C 60 was deposited on a clean Al substrate in a stepwise manner. The valence-band spectra were measured immediately after each step of C 60 deposition without breaking the vacuum. The measured onset of the highest occupied molecular orbital energy level was located at 1.59 eV from the Fermi level of Al. The vacuum level was shifted 0.68 eV toward lower binding energy with additional C 60 layers. The observed vacuum level shift means that the interface dipole exists at the interface between C 60 and Al. The barrier height of electron injection from Al to C 60 is 0.11 eV, which is smaller value than that of hole injection.
Magnetic field dependence of energy levels in biased bilayer graphene quantum dots
NASA Astrophysics Data System (ADS)
da Costa, D. R.; Zarenia, M.; Chaves, Andrey; Farias, G. A.; Peeters, F. M.
2016-02-01
Using the tight-binding approach, we study the influence of a perpendicular magnetic field on the energy levels of hexagonal, triangular, and circular bilayer graphene (BLG) quantum dots (QDs) with zigzag and armchair edges. We obtain the energy levels for AB (Bernal)-stacked BLG QDs in both the absence and the presence of a perpendicular electric field (i.e., biased BLG QDs). We find different regions in the spectrum of biased QDs with respect to the crossing point between the lowest-electron and -hole Landau levels of a biased BLG sheet. Those different regions correspond to electron states that are localized at the center, edge, or corner of the BLG QD. Quantum Hall corner states are found to be absent in circular BLG QDs. The spatial symmetry of the carrier density distribution is related to the symmetry of the confinement potential, the position of zigzag edges, and the presence or absence of interlayer inversion symmetry.
Quantum cosmological Friedman models with a Yang-Mills field and positive energy levels
NASA Astrophysics Data System (ADS)
Gerhardt, Claus
2010-02-01
We prove the existence of a spectral resolution of the Wheeler-DeWitt equation when the matter field is provided by a Yang-Mills field, with or without mass term, if the spatial geometry of the underlying spacetime is homothetic to {\\bb R}^{3} . The energy levels of the resulting quantum model, i.e. the eigenvalues of the corresponding self-adjoint Hamiltonian with a pure point spectrum, are strictly positive. This work has been supported by the DFG.
Glushkov, Alexander V.; Gurnitskaya, E.P.; Loboda, A.V.
2005-10-26
Advanced quantum approach to calculation of spectra for superheavy ions with an account of relativistic, correlation, nuclear, radiative effects is developed and based on the gauge invariant quantum electrodynamics (QED) perturbation theory (PT). The Lamb shift polarization part is calculated in the Ueling approximation, self-energy part is defined within a new non-PT procedure of Ivanov-Ivanova. Calculation results for energy levels, hyperfine structure parameters of some heavy elements ions are presented.
Homnick, Paul J; Tinkham, Jonathan S; Devaughn, Raymond; Lahti, Paul M
2014-01-16
Donor-acceptor molecules incorporating fluoren-9-ylidene malononitrile acceptor units conjugated to trimethoxystyrene and/or diarylamine donor units were synthesized, and their electronic spectral properties and electrochemical behaviors were evaluated by comparison to those of the analogous fluorenones. Frontier energy level and optical transition energy trends are explained based on a quantitative, modular donor-acceptor interaction model. A connectivity effect on absorption transition moment strength is also described.
Energy Levels and Branching Ratios of Tm3+ in Ten Garnet Laser Materials
1991-04-01
Judd - Ofelt parameters for Tm 3 + in garnets............................................... 8 3. Energy levels of the 1H, and 3 F4 multiplets of Tm 3...electric dipole line strengths, Sed, are from et al [7] were used to calculate the Judd - Ofelt table 6 of that reference. The branching ratio for parameters...while f14 approximately equals the T--- experimental values, and the calculated Ql6 is ij T) ij(6) approximately five times too large. Judd - Ofelt T
Calculations of energy levels and lifetimes of low-lying states of barium and radium
Dzuba, V. A.; Ginges, J. S. M.
2006-03-15
We use the configuration-interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are needed for the planning of measurements of parity- and time-invariance-violating effects which are strongly enhanced in this atom. Calculations for barium are used to control the accuracy of the calculations.
Influence of lanthanide ion energy levels on luminescence of corresponding metalloporphyrins.
Zhao, Huimin; Zang, Lixin; Guo, Chengshan
2017-03-15
Lanthanide (Ln) porphyrins exhibit diverse luminescence properties that have not been fully explained yet. A series of Ln ions (Ln ions = La(3+), Ce(3+), Pr(3+), Nd(3+), Sm(3+), Eu(3+), Gd(3+), Tb(3+), Dy(3+), Ho(3+), Er(3+), Tm(3+), Yb(3+), and Lu(3+)) were coordinated with hematoporphyrin monomethyl ether (HMME), and their luminescence properties and related differences were studied. Spectral analysis indicated that all Ln-HMMEs exhibit fluorescence emission. Gd- and Lu-HMMEs were the only lanthanide-HMMEs displaying strong molecular π-π room-temperature phosphorescence (RTP) with quantum yield ΦP > 10(-3). Tb(3+) can also induce RTP from HMME but ΦP of Tb-HMME is much smaller (ΦP ∼ 10(-4)). The observed luminescence property differences were analyzed in detail, focusing on the 4f energy levels of Ln ions. These levels mostly lie below the lowest singlet (S1) and triplet (T1) excited states of HMME, resulting in energy transfer from the T1 state in HMME to Ln ions and, therefore, in the absence of RTP from the corresponding metalloporphyrins. Gd(3+) and Lu(3+) are the only lanthanide ions not possessing such 4f energy levels, avoiding T1 quenching in Gd- and Lu-HMMEs. Although Tb(3+) has low-lying 4f energy levels, the corresponding transition from the ground state is partly forbidden, resulting in weak energy transfer from HMME to Tb(3+) that accounts for the low RTP quantum yield of the corresponding complex. Thus, our results indicate that the luminescence property differences of lanthanide porphyrins are due to the disparate energy levels of the Ln ions.
Higher-order JWKB expressions for the energy levels and the wavefunction at the origin
Pasupathy, J.; Singh, V.
1980-09-01
An exact quantization condition is derived for the energy levels of a particle in a radial potential assumed finite at the origin. This is used to derive corrections to the semiclassical JWKB quantization condition. The normalization integral of the wavefunction is further related to the energy derivative of wavefunction at origin and use this expression to derive the corrections to the semiclassical JWKB expressions for the wavefunction at origin. An application to upsilon leptonic decay width is also given.
Zhang, Maojie; Guo, Xia; Zhang, Shaoqing; Hou, Jianhui
2014-02-01
The synergistic effect of fluorination on molecular energy level modulation is realized by introducing fluorine atoms onto both the donor and the acceptor moieties in a D-A polymer, and as a result, the polymer solar cell device based on the trifluorinated polymer, PBT-3F, shows a high efficiency of 8.6%, under illumination of AM 1.5G, 100 mW cm(-) (2) . © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
The vibrational energy levels and dissociation energy of O2/+/ /X 2 Pi g/
NASA Technical Reports Server (NTRS)
Samson, J. A. R.; Gardner, J. L.
1977-01-01
The absolute vibrational energy levels of the X 2 Pi g state of O2(+) have been determined by the method of photoelectron spectroscopy in the range nu = 0-25. The precision of the method is comparable to that of conventional high resolution optical spectroscopy. The dissociation energy obtained by a linear extrapolation of the vibrational separations is found to be 6.67 plus or minus 0.18 eV.
Effect of a metallic gate on the energy levels of a shallow donor
Slachmuylders, A. F.; Partoens, B.; Peeters, F. M.; Magnus, W.
2008-02-25
We have investigated the effect of a metallic gate on the bound states of a shallow donor located near the gate. We calculate the energy spectrum as a function of the distance between the metallic gate and the donor and find an anticrossing behavior in the energy levels for certain distances. We show how a transverse electric field can tune the average position of the electron with respect to the metallic gate and the impurity.
Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L.
NASA Astrophysics Data System (ADS)
Agustia, Yuda Virgantara; Suyitno, Arifin, Zainal; Sutanto, Bayu
2016-03-01
The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, EHOMO and ELUMO was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where Ered = -0.37V, ELUMO = -4.28 eV, Eox = 1.15V, EHOMO = -5.83 eV, and Eband gap = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.
Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.
2015-01-01
Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials. PMID:26440933
Variational calculation of highly excited rovibrational energy levels of H2O2.
Polyansky, Oleg L; Kozin, Igor N; Ovsyannikov, Roman I; Małyszek, Paweł; Koput, Jacek; Tennyson, Jonathan; Yurchenko, Sergei N
2013-08-15
Results are presented for highly accurate ab initio variational calculation of the rotation-vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational nuclear-motion programs WARV4, which uses an exact kinetic energy operator, and TROVE, which uses a numerical expansion for the kinetic energy. The TROVE calculations are performed for levels with high values of rotational excitation, J up to 35. The purely ab initio calculations of the rovibrational energy levels reproduce the observed levels with a standard deviation of about 1 cm(-1), similar to that of the J = 0 calculation, because the discrepancy between theory and experiment for rotational energies within a given vibrational state is substantially determined by the error in the vibrational band origin. Minor adjustments are made to the ab initio equilibrium geometry and to the height of the torsional barrier. Using these and correcting the band origins using the error in J = 0 states lowers the standard deviation of the observed-calculated energies to only 0.002 cm(-1) for levels up to J = 10 and 0.02 cm(-1) for all experimentally known energy levels, which extend up to J = 35.
Effect of acidity on the energy level of curcumin dye extracted from Curcuma longa L
Agustia, Yuda Virgantara Suyitno, Sutanto, Bayu; Arifin, Zainal
2016-03-29
The purpose of this research is to investigate the effect of acidity on the energy level of curcumin dye. The natural dye, curcumin, was synthesized from Curcuma longa L. using a simple extraction technique. The purification of curcumin dye was conducted in a column of chromatography and its characteristics were studied. Next, the purified curcumin dye was added by benzoic acids until various acidities of 3.0, 3.5, 4.0, 4.5, and 5.0. The absorbance spectra and the functionality groups found in the dyes were detected by ultraviolet-visible spectroscopy and Fourier-transform infrared spectroscopy, respectively. Meanwhile, the energy level of the dyes, E{sub HOMO} and E{sub LUMO} was measured by cyclic voltammetry. The best energy level of curcumin dye was achieved at pH 3.5 where E{sub red} = −0.37V, E{sub LUMO} = −4.28 eV, E{sub ox} = 1.15V, E{sub HOMO} = −5.83 eV, and E{sub band} {sub gap} = 1.55 eV. Therefore, the purified curcumin dye added by benzoic acid was promising for sensitizing the dye-sensitized solar cells.
NASA Astrophysics Data System (ADS)
Zhang, Bingpo; Cai, Chunfeng; Jin, Shuqiang; Ye, Zhenyu; Wu, Huizhen; Qi, Zhen
2014-07-01
Step-scan Fourier-transform infrared photoreflectance and modulated photoluminescence spectroscopy were used to characterize the optical transitions of the epitaxial PbTe thin film grown by molecular beam epitaxy on BaF2 (111) substrate in the vicinity of energy gap of lead telluride at 77 K. It is found that the intrinsic defect energy levels in the electronic structure are of resonant nature. The Te-vacancy energy level is located above the conduction band minimum by 29.1 meV. Another defect (VX) energy level situated below valance band maximum by 18.1 meV is also revealed. Whether it is associated with the Pb vacancy is still not clear. It might also be related to the misfit dislocations stemming from the lattice mismatch between PbTe and BaF2 substrate. The experimental results support the theory prediction (N. J. Parada and G. W. Pratt, Jr., Phys. Rev. Lett. 22, 180 (1969), N. J. Parada, Phys. Rev. B 3, 2042 (1971)) and are consistent with the reported Hall experimental results (G. Bauer, H. Burkhard, H. Heinrich, and A. Lopez-Otero, J. Appl. Phys. 47, 1721 (1976)).
Energy Level Alignment at Aqueous GaN and ZnO Interfaces
NASA Astrophysics Data System (ADS)
Hybertsen, Mark S.; Kharche, Neerav; Muckerman, James T.
2014-03-01
Electronic energy level alignment at semiconductor-electrolyte interfaces is fundamental to electrochemical activity. Motivated in particular by the search for new materials that can be more efficient for photocatalysis, we develop a first principles method to calculate this alignment at aqueous interfaces and demonstrate it for the specific case of non-polar GaN and ZnO interfaces with water. In the first step, density functional theory (DFT) based molecular dynamics is used to sample the physical interface structure and to evaluate the electrostatic potential step at the interface. In the second step, the GW approach is used to evaluate the reference electronic energy level separately in the bulk semiconductor (valence band edge energy) and in bulk water (the 1b1 energy level), relative to the internal electrostatic energy reference. Use of the GW approach naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. With this predicted interface alignment, specific redox levels in water, with potentials known relative to the 1b1 level, can then be compared to the semiconductor band edge positions. Our results will be discussed in the context of experiments in which photoexcited GaN and ZnO drive the hydrogen evolution reaction. Research carried out at Brookhaven National Laboratory under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.
NASA Astrophysics Data System (ADS)
Cochrane, K. A.; Schiffrin, A.; Roussy, T. S.; Capsoni, M.; Burke, S. A.
2015-10-01
Organic semiconductor devices rely on the movement of charge at and near interfaces, making an understanding of energy level alignment at these boundaries an essential element of optimizing materials for electronic and optoelectronic applications. Here we employ low temperature scanning tunneling microscopy and spectroscopy to investigate a model system: two-dimensional nanostructures of the prototypical organic semiconductor, PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride) adsorbed on NaCl (2 ML)/Ag(111). Pixel-by-pixel scanning tunneling spectroscopy allows mapping of occupied and unoccupied electronic states across these nanoislands with sub-molecular spatial resolution, revealing strong electronic differences between molecules at the edges and those in the centre, with energy level shifts of up to 400 meV. We attribute this to the change in electrostatic environment at the boundaries of clusters, namely via polarization of neighbouring molecules. The observation of these strong shifts illustrates a crucial issue: interfacial energy level alignment can differ substantially from the bulk electronic structure in organic materials.
Energy transfer and energy level decay processes of Er3+ in water-free tellurite glass
NASA Astrophysics Data System (ADS)
Gomes, Laercio; Rhonehouse, Daniel; Nguyen, Dan T.; Zong, Jie; Chavez-Pirson, Arturo; Jackson, Stuart D.
2015-12-01
This report details the fundamental spectroscopic properties of a new class of water-free tellurite glasses studied for future applications in mid-infrared light generation. The fundamental excited state decay processes relating to the 4I11/2 → 4I13/2 transition in singly Er3+-doped Tellurium Zinc Lanthanum glass have been investigated using time-resolved fluorescence spectroscopy. The excited state dynamics was analyzed for Er2O3 concentrations between 0.5 mol% and 4 mol%. Selective laser excitation of the 4I11/2 energy level at 972 nm and selective laser excitation of the 4I13/2 energy level at 1485 nm has established that in a similar way to other Er3+-doped glasses, a strong energy-transfer upconversion by way of a dipole-dipole interaction between two excited erbium ions in the 4I13/2 level populates the 4I11/2 upper laser level of the 3 μm transition. The 4I13/2 and 4I11/2 energy levels emitted luminescence with peaks located at 1532 nm and 2734 nm respectively with luminescence efficiencies of 100% and 8% for the higher (4 mol.%) concentration sample. Results from numerical simulations showed that a population inversion is reached at a threshold pumping intensity of ∼57 kW cm-2 for a CW laser pump at 976 nm for [Er2O3] = 2 mol.%.
Effect of Femtosecond Laser Energy Level on Corneal Stromal Cell Death and Inflammation
de Medeiros, Fabricio Witzel; Kaur, Harmeet; Agrawal, Vandana; Chaurasia, Shyam S.; Hammel, Jefferey; Dupps, William J.; Wilson, Steven E.
2009-01-01
PURPOSE To analyze the effects of variations in femtosecond laser energy level on corneal stromal cell death and inflammatory cell influx following flap creation in a rabbit model. METHODS Eighteen rabbits were stratified in three different groups according to level of energy applied for flap creation (six animals per group). Three different energy levels were chosen for both the lamellar and side cut: 2.7 μJ (high energy), 1.6 μJ (intermediate energy), and 0.5 μJ (low energy) with a 60 KHz, model II, femtosecond laser (IntraLase). The opposite eye of each rabbit served as a control. At the 24-hour time point after surgery, all rabbits were euthanized and the corneoscleral rims were analyzed for the levels of cell death and inflammatory cell influx with the terminal uridine deoxynucleotidyl transferase dUTP nick end labeling (TUNEL) assay and immunocytochemistry for monocyte marker CD11b, respectively. RESULTS The high energy group (31.9±7.1 [standard error of mean (SEM) 2.9]) had significantly more TUNEL-positive cells in the central flap compared to the intermediate (22.2±1.9 [SEM 0.8], P=.004), low (17.9±4.0 [SEM 1.6], P≤.001), and control eye (0.06±0.02 [SEM 0.009], P≤.001) groups. The intermediate and low energy groups also had significantly more TUNEL-positive cells than the control groups (P≤.001). The difference between the intermediate and low energy levels was not significant (P=.56). The mean for CD11b-positive cells/400× field at the flap edge was 26.2±29.3 (SEM 12.0), 5.8±4.1 (SEM 1.7), 1.7±4.1 (SEM 1.7), and 0.0±0.0 (SEM 0.0) for high energy, intermediate energy, low energy, and control groups, respectively. Only the intermediate energy group showed statistically more inflammatory cells than control eyes (P=.015), most likely due to variability between eyes. CONCLUSIONS Higher energy levels trigger greater cell death when the femtosecond laser is used to create corneal flaps. Greater corneal inflammatory cell infiltration is observed
The program LOPT for least-squares optimization of energy levels
NASA Astrophysics Data System (ADS)
Kramida, A. E.
2011-02-01
The article describes a program that solves the least-squares optimization problem for finding the energy levels of a quantum-mechanical system based on a set of measured energy separations or wavelengths of transitions between those energy levels, as well as determining the Ritz wavelengths of transitions and their uncertainties. The energy levels are determined by solving the matrix equation of the problem, and the uncertainties of the Ritz wavenumbers are determined from the covariance matrix of the problem. Program summaryProgram title: LOPT Catalogue identifier: AEHM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 19 254 No. of bytes in distributed program, including test data, etc.: 427 839 Distribution format: tar.gz Programming language: Perl v.5 Computer: PC, Mac, Unix workstations Operating system: MS Windows (XP, Vista, 7), Mac OS X, Linux, Unix (AIX) RAM: 3 Mwords or more Word size: 32 or 64 Classification: 2.2 Nature of problem: The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals. Solution method: The solution of the least-squares problem is found by solving the corresponding linear matrix equation, where the matrix is constructed using a new method with variable substitution. Restrictions: A practical limitation on the size of the problem N is imposed by the execution time, which scales as N and depends on the computer. Unusual features: Properly rounds the resulting data and formats the output in a format suitable for viewing with spreadsheet editing software. Estimates numerical errors resulting from the limited machine precision. Running time: 1 s for N=100, or 60 s for N=400 on a typical PC.
Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.
Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos
2012-12-21
Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.
Eshragh, Jasmine; Dhruva, Anand; Paul, Steven M; Cooper, Bruce A; Mastick, Judy; Hamolsky, Deborah; Levine, Jon D; Miaskowski, Christine; Kober, Kord M
2017-01-01
Fatigue is a common problem in oncology patients. Less is known about decrements in energy levels and the mechanisms that underlie both fatigue and energy. In patients with breast cancer, variations in neurotransmitter genes between lower and higher fatigue latent classes and between the higher and lower energy latent classes were evaluated. Patients completed assessments before and monthly for six months after surgery. Growth mixture modeling was used to identify distinct latent classes for fatigue severity and energy levels. Thirty candidate genes involved in various aspects of neurotransmission were evaluated. Eleven single-nucleotide polymorphisms or haplotypes (i.e., ADRB2 rs1042718, BDNF rs6265, COMT rs9332377, CYP3A4 rs4646437, GALR1 rs949060, GCH1 rs3783642, NOS1 rs9658498, NOS1 rs2293052, NPY1R Haplotype A04, SLC6A2 rs17841327, and 5HTTLPR + rs25531 in SLC6A4) were associated with latent class membership for fatigue. Seven single-nucleotide polymorphisms or haplotypes (i.e., NOS1 rs471871, SLC6A1 rs2675163, SLC6A1 Haplotype D01, SLC6A2 rs36027, SLC6A3 rs37022, SLC6A4 rs2020942, and TAC1 rs2072100) were associated with latent class membership for energy. Three of 13 genes (i.e., NOS1, SLC6A2, and SLC6A4) were associated with latent class membership for both fatigue and energy. Molecular findings support the hypothesis that fatigue and energy are distinct, yet related symptoms. Results suggest that a large number of neurotransmitters play a role in the development and maintenance of fatigue and energy levels in breast cancer patients. Copyright © 2016 American Academy of Hospice and Palliative Medicine. Published by Elsevier Inc. All rights reserved.
Experimental Energy Levels of HD18O and D_218O
NASA Astrophysics Data System (ADS)
Mikhailenko, S. N.; Naumenko, O. V.; Tashkun, S. A.; Liu, A.-W.; Hu, S.-M.
2010-06-01
Extended sets of experimental energy levels of HD18O and D_218O have been obtained as the result of the analysis of recent high-resolution spectra and previously reported data. Spectra of the enriched by deuterium and oxygen-18 water samples were recorded with a Bruker IFS 120HR spectrometer at room temperature in the 1000 - 9200 cm-1 range a,b for this purpose. The RITZ code h was used for analysis of the rotation-vibration transitions and the energy levels determination. New energy levels as well as comparison with previous experimental and theoretical studies will be presented. This work was supported by Grant nos. 06-03-39014 and 10-05-91176 of RFBR (Russia) and by Grant nos. 20903085 and 10574124 of NSFC (China). Work of SNM and SAT was also partly supported by CRDF (USA) Grant RUG1-2954-TO-09 and by RFBR. Grant 09-05-92508. A.-W. Liu et al., J. Mol. Spectrosc. 237, 149-162 (2006). H.-Y. Ni et al., Mol. Phys. 106, 1793-1801 (2008). J. Bellet et al., J. Mol. Spectrosc. 47, 388-402 (1973). J.W.C. Johns, J. Opt. Soc. Am. B2, 1340-1354 (1985). R.A. Toth, J. Mol. Spectrosc. 162, 41-54 (1993). W.F. Wang et al., J. Mol. Spectrosc. 176, 226-228 (1996). R.A. Toth, J. Mol. Structure, 742, 49-68 (2005). S.N. Mikhailenko et al., JQSRT, 110, 597-608 (2009). A. Liu et al., JQSRT, 110, 1781-1800 (2009). O.V. Naumenko et al., JQSRT, 111, 36-44 (2010).
Calculation of energy levels, {ital E}1 transition amplitudes, and parity violation in francium
Dzuba, V.A.; Flambaum, V.V.; Sushkov, O.P.
1995-05-01
Many-body perturbation theory in the screened Coulomb interaction was used to calculate energy levels, {ital E}1 trransition amplitudes, and the parity-nonconserving (PNC) {ital E}1 amplitude of the 7{ital s}-8{ital s} transition in francium. The method takes into account the core-polarization effect, the second-order correlations, and the three dominating sequences of higher-order correlation diagrams: screening of the electron-electron interaction, particle-hole interaction, and the iterations of the self-energy operator. The result for the PNC amplitude for {sup 223}Fr is {ital E}1(7{ital s}-8{ital s})=(1.59{plus_minus}{similar_to}1%){times}10{sup {minus}10}{ital iea}{sub {ital B}}({minus}{ital Q}{sub {ital W}}/{ital N}), where {ital Q}{sub {ital W}} is the weak charge of the nucleus, {ital N}=136 is the number of neutrons, {ital e}={vert_bar}{ital e}{vert_bar} is the elementary charge, and {ital a}{sub {ital B}} is the Bohr radius. Our prediction for the position of the 8{ital s} energy level of Fr, which has not been measured yet, is 13 110 cm{sup {minus}1} below the limit of the continuous spectrum. The accuracy of the calculations was controlled by comparison with available experimental data and analogous calculations for cesium. It is estimated to be {similar_to}0.1% for the energy levels and {similar_to}1% for the transition amplitudes.
Charge Transfer, Energy-level ''Lineup'' and Transmission in Molecular Electronic Devices
NASA Astrophysics Data System (ADS)
Xue, Yongqiang; Datta, Supriyo; Ratner, Mark
2001-03-01
There has been strong interest and significant progress in measuring electron transport through single molecules, due to their potential use in future molecular nanotechnology. Such molecular electronic devices usually involve the adsorption of single or a small group of molecules onto two large metallic electrodes. Understanding the electronic property of such metal-molecule-metal systems at equilibrium therefore provides the starting point for understanding their property under nonzero bias. We present first-principle based calculation of some equilibrium properties of the molecular device formed by a phenyldithiolate molecule bridging two gold electrodes, i.e., charge transfer, energy-level ''lineup'' and transmission. In contrast to previous works, we have used local-spin-density-functional theory with a Gaussian-type orbital basis, which not only allows us to use established techniques in molecular electronic structure theory but also to rationalize the result of computation in terms of the familiar language of bonding and orbital interactions in chemistry. We show that significant charge transfer from the metal to the molecule occurs, involving mostly the end sulfur atoms and localized in the interfacial region. Such charge transfer increases the electrostatic potential in the molecule thus changing the energy level structure and the corresponding charge distribution within the molecule. The interaction between the resulting molecular orbitals and the surface metal states determines the lineup of molecular levels relative to the metal Fermi-level and the transmission through the molecule. Our work also points to the importance of interface ''engineering'' for controlling the charge transfer and therefore the energy-level ''lineup'' in molecular electronic devices.
He, Youjun; Zhang, Maojie; Min, Jie; Zhao, Guangjin; Li, Yongfang
2009-11-12
Two poly(thienothiophene) derivatives containing thieno[3,2-b]thiophene-4,4-dioxide unit were synthesized by Pd-catalyzed Stille coupling method. They were poly(3,6-dihexyl-thieno[3,2-b]thiophene-4,4-dioxide vinylene) (P2) and poly(2,5-diyl-3,6-dihexyl-thieno[3,2-b]thiophene-4,4-dioxide)-co-(2,5-diyl-thiophene) (P4). Poly(3,6-dihexyl-thieno[3,2-b] thiophene vinylene) (P1) and poly(2,5-diyl-3,6-dihexyl-thieno[3,2-b] thiophene)-co-(2,5-diyl-thiophene) (P3) were synthesized for comparison with P2 and P4. After sulfur oxidation on the thienothiophene units, the absorption peaks of the polymer solutions were red-shifted from 540 nm of P1 to 625 nm of P2 and from 445 nm of P3 to 520 nm of P4. The absorption peaks of the polymer films were red-shifted more significantly from 542 nm of P1 to 630 nm of P2 and from 480 nm of P3 to 564 nm of P4. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels also decreased a lot after the sulfur oxidation. In comparison with P1, the LUMO and HOMO energy levels of P2 decreased by 0.59 and 0.35 eV, respectively. The levels were 0.87 and 0.39 eV lower in the LUMO and HOMO energy levels of P4 than in that of P3.
Impact of Oxygen Vacancy on Energy-Level Alignment at MoOx/Organic Interfaces
NASA Astrophysics Data System (ADS)
Zhang, Zheng; Xiao, Yan; Wei, Huai-Xin; Ma, Guo-Fu; Duhm, Steffen; Li, Yan-Qing; Tang, Jian-Xin
2013-09-01
Oxygen vacancies in MoOx play an essential role in interface energetics for charge injection and transport in organic devices. The influence of oxygen vacancy on energy-level alignment at the interface between MoOx and organic hole-transport layers is studied via photoemission spectroscopy. The degree of oxygen vacancies in MoOx is controlled by thermal annealing, which results in the partial reduction of Mo cations and a decrease in their work function. The hole-injection barrier at MoOx/organic interfaces increases as a consequence of the increase in oxygen deficiency.
Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian
2012-10-15
We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 A. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.
NASA Astrophysics Data System (ADS)
Sansonetti, Craig J.; Nave, Gillian; Reader, Joseph; Kerber, Florian
2012-10-01
We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 Å. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.
The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method
Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; Wang, Lin-Wang
2016-06-30
We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.
Electron Energy Levels in a Quantum Well within an In-Plane Magnetic Field
1989-06-01
papers in theory [6-91 as well as in experiment[10-12] which study the effect of in-plane magnetic fields on two-dimensional systems. Recently Klama(8... Field by0) O H. R. Lee, H. G. Oh, Thomas F. George and C. I. Um N S Prepared for Publication O in S Journal of Applied Physics Departments of Chemistry...Arlington, Virginia 22217 11. TITLE (Include Security Classification) Electron Energy Levels in a Quantum Well Within an In-Plane Magnetic Field 12
NASA Astrophysics Data System (ADS)
Sansonetti, J. E.; Nave, G.
2010-09-01
Following a critical review of spectroscopic data for neutral strontium (Z=38), the energy levels, with designations and uncertainties, have been tabulated. Wavelengths with classifications, intensities, and transition probabilities have also been reviewed. In addition, the 5s S1/22, 4d D3/22, and 4d D5/22 ionization energies have been listed. A summary of the current state of measurements of the SrI 5s2 S01-5s5p P0∘3, F =9/2 atomic clock transition, and other isotopic observations has also been included.
The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method
Ma, Jie; Wang, Lin-Wang; Liu, Zhen-Fei; Neaton, Jeffrey B.
2016-06-27
We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.
Corrections to the energy levels of a spin-zero particle bound in a strong field
Lee, R. N.; Milstein, A. I.; Karshenboim, S. G.
2006-01-15
Formulas for the corrections to the energy levels and wave functions of a spin-zero particle bound in a strong field are derived. The general case of the sum of a Lorentz-scalar potential and zero component of a Lorentz-vector potential is considered. The forms of the corrections differ essentially from those for spin-(1/2) particles. As an example of application of our results, we evaluated the electric polarizability of a ground state of a spin-zero particle bound in a strong Coulomb field.
Ab initio study of energy-level alignments in polymer-dye blends
NASA Astrophysics Data System (ADS)
Pasveer, W. F.; Bobbert, P. A.; Michels, M. A. J.; Langeveld-Voss, B. M. W.; Schoo, H. F. M.; Bastiaansen, J. J. A. M.
2003-11-01
Polymers with a small amount of dye blended in offer an attractive possibility to change the color of the emitted light by changing the dye. We present ab initio calculations within density-functional theory of the HOMO/LUMO energies for dipyrrolomethane dyes, polyphenylenevinylene and polyfluorene. Special attention is paid to the trends in these energies with variation of the sidegroups of the dyes as observed in cyclic-voltammetry measurements. From the energy-level alignments between dye and polymer we can understand and predict electron and hole trapping, crucial processes for the functioning of light-emitting devices based on these blends.
Cardona, Claudia M; Li, Wei; Kaifer, Angel E; Stockdale, David; Bazan, Guillermo C
2011-05-24
Narrow bandgap conjugated polymers in combination with fullerene acceptors are under intense investigation in the field of organic photovoltaics (OPVs). The open circuit voltage, and thereby the power conversion efficiency, of the devices is related to the offset of the frontier orbital energy levels of the donor and acceptor components, which are widely determined by cyclic voltammetry. Inconsistencies have appeared in the use of the ferrocenium/ferrocene (Fc + /Fc) redox couple, as well as the values used for the absolute potentials of standard electrodes, which can complicate the comparison of materials properties and determination of structure/property relationships.
[Selective excitation spectra and energy level structure of Dy3+:ThO2 crystal].
Yin, M; Krupa, J C
2001-08-01
Dy3+:ThO2 crystal was grown by the flux technique for the first time. The emission spectra, excitation spectra and fluorescence decay curves were measured and discussed. By using emission spectra obtained under selective dye laser excitation at 12 K, together with the crystal-field theory, the site symmetry of Dy3+ ions in ThO2 was determined as C3 nu and its energy level structure was tabulated. The lifetime of radiative level 4F9/2 was also determined as 0.40 ms.
Energy-level statistics in the fine conformational resolution of RNA folding dynamics
NASA Astrophysics Data System (ADS)
Fernández, Ariel; Burastero, Teresita; Salthú, Rodolfo; Tablar, Ana
1999-11-01
This work is aimed at determining the energy-level statistics of the fine resolution of soft-mode dynamics warranting an adiabatically simplified structural relaxation of a folding biopolymer chain. The parameters defining the intrabasin structure relaxation are specified for RNA, so that each Watson-Crick base-pairing pattern may be treated as a quasiequilibrium ensemble of substates or torsional isomers within relevant folding time scales. The temperature-dependent threshold for energy dispersion associated with the fine structure of each superbasin is determined so as to warrant the adiabatic entrainment of the torsional dynamics.
Jin, S. S.; Jung, S. W.; Jang, J. C.; Chung, W. L.; Jeong, J. H.; Kim, Y. Y.
2016-01-01
This experiment was conducted to investigate the effects of dietary energy levels on the physiological parameters and reproductive performance of gestating first parity sows. A total of 52 F1 gilts (Yorkshire×Landrace) were allocated to 4 dietary treatments using a completely randomized design. Each treatment contained diets with 3,100, 3,200, 3,300, or 3,400 kcal of metabolizable energy (ME)/kg, and the daily energy intake of the gestating gilts in each treatment were 6,200, 6,400, 6,600, and 6,800 kcal of ME, respectively. During gestation, the body weight (p = 0.04) and weight gain (p = 0.01) of gilts linearly increased with increasing dietary energy levels. Backfat thickness was not affected at d110 of gestation by dietary treatments, but increased linearly (p = 0.05) from breeding to d 110 of gestation. There were no significant differences on the litter size or litter birth weight. During lactation, the voluntary feed intake of sows tended to decrease when the dietary energy levels increased (p = 0.08). No difference was observed in backfat thickness of the sows within treatments; increasing energy levels linearly decreased the body weight of sows (p<0.05) at d 21 of lactation and body weight gain during lactation (p<0.01). No significant differences were observed in the chemical compositions of colostrum and milk. Therefore, these results indicated that high-energy diets influenced the bodyweight and backfat thickness of sows during gestation and lactation. NRC (2012) suggested that the energy requirement of the gestation gilt should be between 6,678 and 7,932 kcal of ME/d. Similarly, our results suggested that 3,100 kcal of ME/kg is not enough to maintain the reproductive performance for gilts during gestation with 2 kg feed daily. Gilts in the treatment 3,400 kcal of ME/kg have a higher weaning number of piglets, but bodyweight and backfat loss were higher than other treatments during lactation. But bodyweight and backfat loss were higher than other
Energy levels and lifetimes of Nd IV, Pm IV, Sm IV, and Eu IV
Dzuba, V. A.; Safronova, U. I.; Johnson, W. R.
2003-09-01
To address the shortage of experimental data for electron spectra of triply ionized rare-earth elements we have calculated energy levels and lifetimes of 4f{sup n+1} and 4f{sup n}5d configurations of Nd IV (n=2), Pm IV (n=3), Sm IV (n=4), and Eu IV (n=5) using Hartree-Fock and configuration-interaction methods. To control the accuracy of our calculations we also performed similar calculations for Pr III, Nd III, and Sm III, for which experimental data are available. The results are important, in particular, for physics of magnetic garnets.
NASA Astrophysics Data System (ADS)
Shatokhin, V. N.; Blattmann, R.; Wellens, T.; Buchleitner, A.
2014-08-01
We present a generalization of the diagrammatic pump-probe approach to coherent backscattering (CBS) of intense laser light for atoms with degenerate energy levels. We employ this approach for a characterization of the double-scattering signal from optically pumped atoms with the transition Jg→Je=Jg+1 in the helicity-preserving polarization channel. We show that, in the saturation regime, the internal degeneracy becomes manifest for atoms with Jg≥1, leading to a faster decrease of the CBS enhancement factor with increasing saturation parameter than in the nondegenerate case.
Liu, Yongsheng; Hong, Ziruo; Chen, Qi; Chen, Huajun; Chang, Wei-Hsuan; Yang, Yang Michael; Song, Tze-Bin; Yang, Yang
2016-01-20
Conjugated small-molecule hole-transport materials (HTMs) with tunable energy levels are designed and synthesized for efficient perovskite solar cells. A champion device with efficiency of 16.2% is demonstrated using a dopant-free DERDTS-TBDT HTM, while the DORDTS-DFBT-HTM-based device shows an inferior performance of 6.2% due to its low hole mobility and unmatched HOMO level with the valence band of perovskite film. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
NASA Astrophysics Data System (ADS)
Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Dénes, Nóra; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Hu, Shui-Ming; Szidarovszky, Tamás; Vasilenko, Irina A.
2014-07-01
This paper is the fourth of a series of papers reporting critically evaluated rotational-vibrational line positions, transition intensities, pressure dependences, and energy levels, with associated critically reviewed assignments and uncertainties, for all the main isotopologues of water. This paper presents energy level and transition data for the following doubly and triply substituted isotopologues of water: D216O, D217O, and D218O. The MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure is used to determine the levels, the lines, and their self-consistent uncertainties for the spectral regions 0-14 016, 0-7969, and 0-9108 cm-1 for D216O, D217O, and D218O, respectively. For D216O, D217O, and D218O, 53 534, 600, and 12 167 lines are considered, respectively, from spectra recorded in absorption at room temperature and in emission at elevated temperatures. The number of validated energy levels is 12 269, 338, and 3351 for D216O, D217O, and D218O, respectively. The energy levels have been checked against the ones determined, with an average accuracy of about 0.03 cm-1, from variational rovibrational computations employing exact kinetic energy operators and an accurate potential energy surface. Furthermore, the rovibrational labels of the energy levels have been validated by an analysis of the computed wavefunctions using the rigid-rotor decomposition (RRD) scheme. The extensive list of MARVEL lines and levels obtained is deposited in the Supplementary Material of this paper, in a distributed information system applied to water, W@DIS, and on the official MARVEL website, where they can easily be retrieved.
NASA Astrophysics Data System (ADS)
Ding, Xiaobin; Sun, Rui; Koike, Fumihiro; Kato, Daiji; Murakami, Izumi; Sakaue, Hiroyuki A.; Dong, Chenzhong
2017-03-01
The electron correlation effects and Breit interaction as well as Quantum Electro-Dynamics (QED) effects were expected to have important contribution to the energy level and transition properties of heavy highly charged ions. The ground states [Ne]3s23p63d2 and first excited states [Ne]3s23p53d3 of W54+ ion have been studied by using Multi-Configuration Dirac-Fock method with the implementation of Grasp2K package. A restricted active space method was employed to investigate the correlation contribution from different models. The Breit interaction and QED effects were taken into account in the relativistic configuration interaction calculation with the converged wavefunction. It is found that the correlation contribution from 3s and 3p orbital have important contribution to the energy level, transition wavelength and probability of the ground and the first excited state of W54+ ion. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.
Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.
2015-01-01
The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919
Origin of the energy level alignment at organic/organic interfaces: The role of structural defects
NASA Astrophysics Data System (ADS)
Bussolotti, Fabio; Yang, Jinpeng; Hinderhofer, Alexander; Huang, Yuli; Chen, Wei; Kera, Satoshi; Wee, Andrew T. S.; Ueno, Nobuo
2014-03-01
In this paper, the electronic properties of as-deposited and N2-exposedCuPc/F16CuPc interface, a prototype system for organic photovoltaic applications, are investigated by using ultralow background, high-sensitivity photoemission spectroscopy. It is found that (i) N2 exposure significantly modifies the energy level alignment (ELA) at the interface between CuPc and F16CuPc layer and (ii) the direction of the N2-induced energy level shift of the CuPc depends on the position of the Fermi level (EF) in the CuPc highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the as-deposited film. These observations are related to the changes in the density of gap states (DOGS) produced by structural imperfections in the molecular packing geometry, as introduced by the N2 penetration into the CuPc layer. This result demonstrates the key role of structure-induced DOGS in controlling the ELA at organic/organic interfaces.
Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju
2016-04-05
High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L=cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF=N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu(3+) in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu(3+) ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of (5)D0 and triplet state contracts.
The molecular potential energy surface and vibrational energy levels of methyl fluoride. Part II.
Manson, Steven A; Law, Mark M; Atkinson, Ian A; Thomson, Grant A
2006-06-28
New analytical bending and stretching, ground electronic state, potential energy surfaces for CH(3)F are reported. The surfaces are expressed in bond-length, bond-angle internal coordinates. The four-dimensional stretching surface is an accurate, least squares fit to over 2000 symmetrically unique ab initio points calculated at the CCSD(T) level. Similarly, the five-dimensional bending surface is a fit to over 1200 symmetrically unique ab initio points. This is an important first stage towards a full nine-dimensional potential energy surface for the prototype CH(3)F molecule. Using these surfaces, highly excited stretching and (separately) bending vibrational energy levels of CH(3)F are calculated variationally using a finite basis representation method. The method uses the exact vibrational kinetic energy operator derived for XY(3)Z systems by Manson and Law (preceding paper, Part I, Phys. Chem. Chem. Phys., 2006, 8, DOI: 10.1039/b603106d). We use the full C(3v) symmetry and the computer codes are designed to use an arbitrary potential energy function. Ultimately, these results will be used to design a compact basis for fully coupled stretch-bend calculations of the vibrational energy levels of the CH(3)F system.
Seleno groups control the energy-level alignment between conjugated organic molecules and metals
Niederhausen, Jens; Heimel, Georg; Wilke, Andreas; Rabe, Jürgen P.; Duhm, Steffen; Bürker, Christoph; Schreiber, Frank; Xin, Qian; Vollmer, Antje; Kera, Satoshi; Ueno, Nobuo; Koch, Norbert
2014-01-07
The charge injection from metallic electrodes into hole transporting layers of organic devices often suffers from deviations from vacuum-level alignment at the interface. Even for weakly interacting cases, Pauli repulsion causes an interface dipole between the metal and conjugated organic molecules (COMs) (so called “push-back” or “cushion” effect), which leads notoriously to an increase of the hole injection barrier. On the other hand, for chalcogenol self assembled monolayers (SAMs) on metal surfaces, chemisorption via the formation of chalcogen-metal bonds is commonly observed. In these cases, the energy-level alignment is governed by chalcogen-derived interface states in the vicinity of the metal Fermi-level. In this work, we present X-ray and ultraviolet photoelectron spectroscopy data that demonstrate that the interfacial energy-level alignment mechanism found for chalcogenol SAMs also applies to seleno-functionalized COMs. This can be exploited to mitigate the push-back effect at metal contacts, notably also when COMs with low ionization energies are employed, permitting exceedingly low hole injection barriers, as shown here for the interfaces of tetraseleno-tetracene with Au(111), Ag(111), and Cu(111)
Energy Levels and Co-evolution of Product Innovation in Supply Chain Clusters
NASA Astrophysics Data System (ADS)
Ji, Guojun
In the last decade supply chain clusters phenomenon has emerged as a new approach in product innovation studies. This article makes three contributions to the approach by addressing some open issues. The first contribution is to explicitly incorporate the energy levels in the analysis. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. Hence, the unit of analysis is widened from sectoral systems of innovation to socio-technical systems. The second contribution is to suggest an analytical distinction between different evolution method, actors involved in them, and the institutions which guide actor's perceptions and activities. Thirdly, the article opens up the black box of institutions, making them an integral part of supply chain. The article provides a coherent conceptual multi-level perspective, using insights from sociology, institutional theory and innovation studies. The perspective is particularly useful to analyze long-term dynamics supply chain clusters phenomenon, shifts from one energy level to another and the co-evolution of product innovation.
Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N
2015-04-15
The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.
Size-dependent energy levels of InSb quantum dots measured by scanning tunneling spectroscopy.
Wang, Tuo; Vaxenburg, Roman; Liu, Wenyong; Rupich, Sara M; Lifshitz, Efrat; Efros, Alexander L; Talapin, Dmitri V; Sibener, S J
2015-01-27
The electronic structure of single InSb quantum dots (QDs) with diameters between 3 and 7 nm was investigated using atomic force microscopy (AFM) and scanning tunneling spectroscopy (STS). In this size regime, InSb QDs show strong quantum confinement effects which lead to discrete energy levels on both valence and conduction band states. Decrease of the QD size increases the measured band gap and the spacing between energy levels. Multiplets of equally spaced resonance peaks are observed in the tunneling spectra. There, multiplets originate from degeneracy lifting induced by QD charging. The tunneling spectra of InSb QDs are qualitatively different from those observed in the STS of other III-V materials, for example, InAs QDs, with similar band gap energy. Theoretical calculations suggest the electron tunneling occurs through the states connected with L-valley of InSb QDs rather than through states of the Γ-valley. This observation calls for better understanding of the role of indirect valleys in strongly quantum-confined III-V nanomaterials.
Spectrum and energy levels of five-times ionized zirconium (Zr VI)
NASA Astrophysics Data System (ADS)
Reader, Joseph; Lindsay, Mark D.
2016-02-01
We carried out a new analysis of the spectrum of five-times-ionized zirconium Zr VI. For this we used sliding-spark discharges together with normal- and grazing-incidence spectrographs to observe the spectrum from 160 to 2000 Å. These observations showed that the analysis of this spectrum by Khan et al (1985 Phys. Scr. 31 837) contained a significant number of incorrect energy levels. We have now classified ˜420 lines as transitions between 23 even-parity levels 73 odd-parity levels. The 4s24p5, 4s4p6, 4s24p44d, 5s, 5d, 6s configurations are now complete, although a few levels of 4s24p45d are tentative. We determined Ritz-type wavelengths for ˜135 lines from the optimized energy levels. The uncertainties range from 0.0003 to 0.0020 Å. Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels were used to interpret the observed configurations. Oscillator strengths for all classified lines were calculated with the fitted parameters. The results are compared with values for the level energies, percentage compositions, and transition probabilities from recent ab initio theoretical calculations. The ionization energy was revised to 777 380 ± 300 cm-1 (96.38 ± 0.04 eV).
The Spectrum of Thorium from 250 nm to 5500 nm: Ritz Wavelengths and Optimized Energy Levels
NASA Astrophysics Data System (ADS)
Redman, Stephen L.; Nave, Gillian; Sansonetti, Craig J.
2014-03-01
We have made precise observations of a thorium-argon hollow cathode lamp emission spectrum in the region between 350 nm and 1175 nm using a high-resolution Fourier transform spectrometer. Our measurements are combined with results from seven previously published thorium line lists to re-optimize the energy levels of neutral, singly, and doubly ionized thorium (Th I, Th II, and Th III). Using the optimized level values, we calculate accurate Ritz wavelengths for 19, 874 thorium lines between 250 nm and 5500 nm (40, 000 cm-1 to 1800 cm-1). We have also found 102 new thorium energy levels. A systematic analysis of previous measurements in light of our new results allows us to identify and propose corrections for systematic errors in Palmer & Engleman and typographical errors and incorrect classifications in Kerber et al. We also found a large scatter with respect to the thorium line list of Lovis & Pepe. We anticipate that our Ritz wavelengths will lead to improved measurement accuracy for current and future spectrographs that make use of thorium-argon or thorium-neon lamps as calibration standards.
OsF6 energy levels and vibronic coupling in the (dt2g)2 configuration
NASA Astrophysics Data System (ADS)
Michalopoulos, D. L.; Bernstein, E. R.
1982-02-01
Electronic and vibronic energy levels of the (d sub 2 sub tg)-squared configuration of OsF6 are studied using electronic Raman scattering and absorption spectroscopy. The ground state has been identified as E sub g (crystal field split by approx. 28/cm) and the first excited state is T sub lg with crystal field energy levels at 14, 28 and 40/cm. The three other regions of the spectrum that were observed are at 4,000/cm, 8,000/cm, and 17,000/cm covering the remaining (d sub 2tg)-squared configuration levels. The 4,000/cm band consists of A sub lg and T sub lg electron states which do not interact strongly through vibronic coupling. The T sub lg electronic state evidences a strong approx. (D 2.2) linear Jahn Teller effect for Nu sub 5 and an observable Jahn Teller effect for Nu sub 2. The band at 8,000/cm consists of E sub g and T sub 2g electronic states; it is so complex and strongly coupled that little information can be extracted from the absorption data concerning the Jahn-Teller interaction in this 5-fold degenerate manifold. The feature at 17,000/cm is an A sub lg electronic state and its elucidation follows normal behavior found in other hexafluoride spectra.
Ramakrishnan, Raghunathan; Carrington, Tucker
2014-02-05
We have computed vibrational energy levels of difluorodioxirane (CF2O2). For the potential, a Taylor expansion in normal coordinates is used. The CCSD(T) and MP2 methods and correlation consistent basis sets of quadruple-zeta quality are used to determine the force constants. The vibrational Schrödinger equation was solved using both a variational method and second order perturbation theory. The Watson kinetic energy operator and a discrete variable representation were used with the DEWE (E. Mátyus, G. Czakó, B.T. Sutcliffe and A.G. Császár, J. Chem. Phys. 127 (2007) 084102) computer program to do the variational calculations. For the variational calculations, the average absolute deviation of fundamentals, with respect to experimental values, is less than 3 cm(-1). Perturbative results are almost as good. About 300 vibrational levels were computed. (16)O→(18)O isotopic shifts have also been calculated variationally for the lowest 75 vibrational energy levels and are compared to experimental results. Copyright © 2012 Elsevier B.V. All rights reserved.
A spectral-Lagrangian Boltzmann solver for a multi-energy level gas
Munafò, Alessandro; Haack, Jeffrey R.; Gamba, Irene M.; Magin, Thierry E.
2014-05-01
In this paper a spectral-Lagrangian method is proposed for the full, non-linear Boltzmann equation for a multi-energy level gas typical of a hypersonic re-entry flow. Internal energy levels are treated as separate species and inelastic collisions (leading to internal energy excitation and relaxation) are accounted for. The formulation developed can also be used for the case of a gas mixture made of monatomic gases without internal energy (where only elastic collisions occur). The advantage of the spectral-Lagrangian method lies in the generality of the algorithm in use for the evaluation of the elastic and inelastic collision operators, as well as the conservation of mass, momentum and energy during collisions. The latter is realized through the solution of constrained optimization problems. The computational procedure is based on the Fourier transform of the partial elastic and inelastic collision operators and exploits the fact that these can be written as weighted convolutions in Fourier space with no restriction on the cross-section model. The feasibility of the proposed approach is demonstrated through numerical examples for both space homogeneous and in-homogeneous problems. Computational results are compared with those obtained by means of the DSMC method in order to assess the accuracy of the proposed spectral-Lagrangian method.
THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS
Redman, Stephen L.; Nave, Gillian; Sansonetti, Craig J.
2014-03-01
We have made precise observations of a thorium-argon hollow cathode lamp emission spectrum in the region between 350 nm and 1175 nm using a high-resolution Fourier transform spectrometer. Our measurements are combined with results from seven previously published thorium line lists to re-optimize the energy levels of neutral, singly, and doubly ionized thorium (Th I, Th II, and Th III). Using the optimized level values, we calculate accurate Ritz wavelengths for 19, 874 thorium lines between 250 nm and 5500 nm (40, 000 cm{sup –1} to 1800 cm{sup –1}). We have also found 102 new thorium energy levels. A systematic analysis of previous measurements in light of our new results allows us to identify and propose corrections for systematic errors in Palmer and Engleman and typographical errors and incorrect classifications in Kerber et al. We also found a large scatter with respect to the thorium line list of Lovis and Pepe. We anticipate that our Ritz wavelengths will lead to improved measurement accuracy for current and future spectrographs that make use of thorium-argon or thorium-neon lamps as calibration standards.
Energy levels, radiative rates and electron impact excitation rates for transitions in C III
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.; Keenan, Francis P.
2015-06-01
We report energy levels, radiative rates (A-values) and lifetimes for the astrophysically important Be-like ion C III. For the calculations, 166 levels belonging to the n ≤ 5 configurations are considered and the GRASP (General-purpose Relativistic Atomic Structure Package) is adopted. Einstein A-coefficients are provided for all E1, E2, M1 and M2 transitions, while lifetimes are compared with available measurements as well as theoretical results, and no large discrepancies noted. Our energy levels are assessed to be accurate to better than 1 per cent for a majority of levels, and A-values to better than 20 per cent for most transitions. Collision strengths are also calculated, for which the Dirac Atomic R-matrix Code (DARC) is used. A wide energy range, up to 21 Ryd, is considered and resonances resolved in a fine energy mesh in the thresholds region. The collision strengths are subsequently averaged over a Maxwellian velocity distribution to determine effective collision strengths up to a temperature of 8.0 × 105 K, sufficient for most astrophysical applications. Our data are compared with the recent R-matrix calculations of Fernández-Menchero et al., and significant differences (up to over an order of magnitude) are noted for several transitions over the complete temperature range of the results.
Energy levels, radiative rates, and lifetimes for transitions in W LVIII
Aggarwal, Kanti M. Keenan, Francis P.
2014-11-15
Energy levels and radiative rates are reported for transitions in Cl-like W LVIII. Configuration interaction (CI) has been included among 44 configurations (generating 4978 levels) over a wide energy range up to 363 Ryd, and the general-purpose relativistic atomic structure package (GRASP) adopted for the calculations. Since no other results of comparable complexity are available, calculations have also been performed with the flexible atomic code (FAC), which help in assessing the accuracy of our results. Energies are listed for the lowest 400 levels (with energies up to ∼98 Ryd), which mainly belong to the 3s{sup 2}3p{sup 5}, 3s3p{sup 6}, 3s{sup 2}3p{sup 4}3d, 3s{sup 2}3p{sup 3}3d{sup 2}, 3s3p{sup 4}3d{sup 2}, 3s{sup 2}3p{sup 2}3d{sup 3}, and 3p{sup 6}3d configurations, and radiative rates are provided for four types of transitions, i.e. E1, E2, M1, and M2. Our energy levels are assessed to be accurate to better than 0.5%, whereas radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.
NASA Astrophysics Data System (ADS)
Zhou, Kaining; Feng, Zhongshan; Shen, Jun; Wu, Bing; Luo, Xiaobing; Jiang, Sha; Li, Li; Zhou, Xianju
2016-04-01
High resolution spectra and luminescent lifetimes of 6 europium(III)-cinnamic acid complex {[Eu2L6(DMF)(H2O)]·nDMF·H2O}m (L = cinnamic acid I, 4-methyl-cinnamic acid II, 4-chloro-cinnamic acid III, 4-methoxy-cinnamic acid IV, 4-hydroxy-cinnamic acid V, 4-nitro-cinnamic acid VI; DMF = N, N-dimethylformamide, C3H7NO) were recorded from 8 K to room temperature. The energy levels of Eu3 + in these 6 complexes are obtained from the spectra analysis. It is found that the energy levels of the central Eu3 + ions are influenced by the nephelauxetic effect, while the triplet state of ligand is lowered by the p-π conjugation effect of the para-substituted functional groups. The best energy matching between the ligand triplet state and the central ion excited state is found in complex I. While the other complexes show poorer matching because the gap of 5D0 and triplet state contracts.
C sub 60 bonding and energy-level alignment on metal and semiconductor surfaces
Ohno, T.R.; Chen, Y.; Harvey, S.E.; Kroll, G.H.; Weaver, J.H. ); Haufler, R.E.; Smalley, R.E. )
1991-12-15
Electronic-structure studies of C{sub 60} condensed on metal surfaces show that the energy levels derived from the fullerene align with the substrate Fermi level, not the vacuum level. For thick layers grown on metals at 300 K, the binding energy of the C 1{ital s} main line was 284.7 eV and the center of the band derived from the highest occupied molecular orbital was 2.25 eV below the Fermi level. For monolayer amounts of C{sub 60} adsorbed on Au and Cr, however, the C 1{ital s} line was broadened asymmetrically and shifted to lower binding energy, the shakeup features were less distinct, and a band derived from the lowest unoccupied molecular orbital (LUMO) was shifted toward the Fermi level. These monolayer effects demonstrate partial occupancy of a LUMO-derived state, dipole formation, and changes in screening that are associated with LUMO occupancy. Results for C{sub 60} monolayers on {ital n}-type GaAs(110) show transfer of {le}0.02 electron per fullerene, as gauged by substrate band bending. For C{sub 60} on {ital p}-type GaAs, however, the bands remained flat because electron redistribution was not possible, and the C{sub 60}-derived energy levels were aligned to the substrate vacuum level.
A new classification of the amino acid side chains based on doublet acceptor energy levels.
Sneddon, S F; Morgan, R S; Brooks, C L
1988-01-01
We describe a new classification of the amino acid side chains based on the potential energy level at which each will accept an extra (doublet) electron. The doublet acceptor energy level, and the doublet acceptor orbital were calculated using semiempirical INDO/2-UHF molecular orbital theory. The results of these calculations show that the side chains fall into four groups. We have termed these groups repulsive, insulating, semiconducting, and attractive in accordance with where each lies on the relative energy scale. We use this classification to examine the role of residues between the donor and acceptor in modulating the rate and mechanism of electron transfer in proteins. With the calculated acceptor levels, we construct a potential barrier for those residues between the donor and acceptor. It is the area beneath this barrier that determines the decay of electronic coupling between donor and acceptor, and thus the transfer rate. We have used this schematic approach to characterize the four electron transfer pathways in myoglobin recently studied by Mayo et al. (Mayo, S.L., W.R. Ellis, R.J. Crutchley, and H.B. Gray. 1986. Science [Wash. DC]. 233:948-952). PMID:3342271
Energy level alignment at hybridized organic-metal interfaces from a GW projection approach
NASA Astrophysics Data System (ADS)
Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying
Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.
NASA Astrophysics Data System (ADS)
Ruggieri, Charles M.
Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2
NASA Astrophysics Data System (ADS)
Tsuchiya, Toshiaki; Lenahan, Patrick M.
2017-03-01
We carried out a unique and systematic characterization of single amphoteric Si/SiO2 interface traps using the charge pumping (CP) method. As a result, we obtained the distribution of the energy levels of these traps for the first time. The distribution is reasonably similar to that of the P b0 density of states reported previously. By considering the essential nature of these traps (i.e., those with two energy levels), factors depending on the energy levels, and the Coulomb interactions between traps, we fundamentally corrected the conventional CP theory.
NASA Astrophysics Data System (ADS)
Çetin, A.
2017-10-01
The exact energy levels and wave functions of an electron that is free to move on a nanosphere under the influence of a radial magnetic field have been determined. The wave functions are expressed in terms of Jacobi polynomials that are well defined and orthogonal and can be expressed using recurrence relations and series expansions. We also discuss the wave functions and energy levels in the presence of a very high magnetic field. Landau energy levels are shown for strong constant magnetic fields occurring on two-dimensional flat surfaces, if the radius is very large. The results are compared with those of previously published researches.
Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide.
Koput, Jacek
2017-01-05
The accurate potential energy surface of beryllium monohydroxide, BeOH, in its ground electronic state X 2A' has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent core-valence basis sets up to septuple-zeta quality. The higher-order electron correlation, scalar relativistic, and adiabatic effects were taken into account. The BeOH molecule was confirmed to be bent at equilibrium, with the BeOH angle of 141.2° and the barrier to linearity of 129 cm(-1) . The vibration-rotation energy levels of the BeOH and BeOD isotopologues were predicted using a variational approach and compared with recent experimental data. The results can be useful in a further analysis of high-resolution vibration-rotation spectra of these interesting species. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide.
Koput, Jacek
2017-05-05
An accurate potential energy surface of sulfur dioxide, SO2 , in its ground electronic state X∼ 1A1 has been determined from ab initio calculations using the coupled-cluster approach in conjunction with the correlation-consistent basis sets up to septuple-zeta quality. The results obtained with the conventional and explicitly correlated coupled-cluster methods are compared. The role of the core-electron correlation, higher-order valence-electron correlation, scalar relativistic, and adiabatic effects in determining the structure and dynamics of the SO2 molecule is discussed. The vibration-rotation energy levels of the (32) SO2 and (34) SO2 isotopologues were predicted using a variational approach. It was shown that the inclusion of the aforementioned effects was mandatory to attain the "spectroscopic" accuracy. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
S-matrix Calculations of Energy Levels of the Lithium Isoelectronic Sequence
sapirstein, J; Cheng, K T
2010-11-02
A QED approach to the calculation of the spectra of the lithium isoelectronic sequence is implemented. A modified Furry representation based on the Kohn-Sham potential is used to evaluate all one- and two-photon diagrams with the exception of the two-loop Lamb shift. Three-photon diagrams are estimated with Hamiltonian methods. After incorporating recent calculations of the two-loop Lamb shift and recoil corrections a comprehensive tabulation of the 2s, 2p{sub 1/2} and 2p{sub 3/2} energy levels as well as the 2s - 2p{sub 1/2} and 2s - 2p{sub 3/2} transition energies for Z = 10 - 100 is presented.
Energy levels and radiative rates for Cr-like Cu VI and Zn VII
NASA Astrophysics Data System (ADS)
Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.
2016-09-01
Energy levels and radiative rates (A-values) for transitions in Cr-like Cu VI and Zn VII are reported. These data are determined in the quasi-relativistic approach (QR), by employing a very large configuration interaction (CI) expansion which is highly important for these ions. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST and other available theoretical data, for a majority of the levels. The A-values (and resultant lifetimes) are listed for all significantly contributing E1, E2 and M1 radiative transitions among the energetically lowest 322 levels of each ion.
A comparison of fatigue and energy levels at 6 weeks and 14 to 19 months postpartum.
Troy, N W
1999-05-01
It has been assumed that women recover from pregnancy and childbirth within 6 weeks. Recent research shows that women's fatigue levels are the same, or higher, at 6 weeks postpartum as at the time of delivery. This study determined the differences in primiparous women's fatigue and energy levels at 6 weeks and 14 to 19 months postpartum. Determinations of how some contributing factors and outcomes of postpartum fatigue relate to each other and to fatigue and energy at 14 to 19 months postpartum were also made. Analyses revealed that women are more fatigued and less energetic at 14 to 19 months than they were at 6 weeks postpartum. Quality of sleep did not correlate with fatigue or energy. At 14 to 19 months postpartum return to full functional status is almost complete, with household and infant care responsibilities being most complete. The women were experiencing mild life crises of various sorts, were somewhat depressed, and were gratified in the mothering role.
Calculation of energy levels and transition amplitudes for barium and radium.
Dzuba, V. A.; Flambaum, V. V.; Physics; Univ. of New South Wales
2007-01-01
The radium atom is a promising system for studying parity and time invariance violating weak interactions. However, available experimental spectroscopic data for radium are insufficient for designing an optimal experimental setup. We calculate the energy levels and transition amplitudes for radium states of significant interest. Forty states corresponding to all possible configurations consisting of the 7s, 7p and 6d single-electron states as well as the states of the 7s8s, 7s8p and 7s7d configurations have been calculated. The energies of ten of these states corresponding to the 6d{sup 2}, 7s8s, 7p{sup 2} and 6d7p configurations are not known from experiment. Calculations for barium are used to control the accuracy.
NASA Astrophysics Data System (ADS)
Billaud, B.; Truong, T.-T.
2013-01-01
In this paper, the Lamb shift in systems with non-degenerate energy levels, put in the electromagnetic environment provided by two infinite parallel conducting plates, is analyzed. An explicit formula giving the relative Lamb shift (as compared to the standard one in a vacuum) is derived for spherical semiconductor quantum dots (QDs), via a careful mathematical treatment of divergences in the calculations using the theory of distributions. This result settles a controversy between two different formulas existing in the current literature. Its sensitive dependence on the plates separation may be viewed as an indirect manifestation of the Lamb shift and may be used for the fine tuning of the QD non-degenerate energy spectrum in some experimental contexts.
An ab initio potential energy surface and vibrational energy levels of ZnH2.
Huang, Zheng Guo; Yu, Lei; Dai, Yu Mei
2010-04-15
A three-dimensional potential energy surface of the electronic ground state of ZnH(2) (X1 Sigma(g)+) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low-lying vibrational energy levels of ZnH(2), ZnD(2), and HZnD are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values. 2009 Wiley Periodicals, Inc.
THz Pulse Duration Influence on High Energy Level Excitation Due to Cascade Mechanism
NASA Astrophysics Data System (ADS)
Trofimov, Vyacheslav A.; Zagursky, Dmitry Yu.; Zakharova, Irina G.
2017-04-01
We study influence of an incident broadband THz pulse duration on the spectral features of a signal transmitted through/reflected from a substance covered by a disordered structure by means of computer simulation. It is well-known that under real conditions, the results of a standard THz TDS undergo various factors. For example, a substance under investigation can be put into a bulk medium with ordinary properties. This often results in the distortion of the reflected/transmitted pulse spectra and hence, one may reveal additional absorption frequencies which can be thought as belonging to a dangerous substance. An issue from this situation may be a substance emission spectrum using. As we showed the emission frequencies appear due to the cascade mechanism of higher energy level excitation. In this paper we study the incident THz pulse duration influence on the emission frequencies manifestation.
Accuracy of analytic energy level formulas applied to hadronic spectroscopy of heavy mesons
NASA Technical Reports Server (NTRS)
Badavi, Forooz F.; Norbury, John W.; Wilson, John W.; Townsend, Lawrence W.
1988-01-01
Linear and harmonic potential models are used in the nonrelativistic Schroedinger equation to obtain article mass spectra for mesons as bound states of quarks. The main emphasis is on the linear potential where exact solutions of the S-state eigenvalues and eigenfunctions and the asymptotic solution for the higher order partial wave are obtained. A study of the accuracy of two analytical energy level formulas as applied to heavy mesons is also included. Cornwall's formula is found to be particularly accurate and useful as a predictor of heavy quarkonium states. Exact solution for all partial waves of eigenvalues and eigenfunctions for a harmonic potential is also obtained and compared with the calculated discrete spectra of the linear potential. Detailed derivations of the eigenvalues and eigenfunctions of the linear and harmonic potentials are presented in appendixes.
Energy Level Effects on Deformation Mechanism in Micro-scale Laser Peen Forming
Wang,Y.; Fan, Y.; Vukelic, S.; Yao, Y.
2007-01-01
Laser micro-scale peen forming attracts more and more attention recently as one of laser processing technology because it not only imparts desirable residual stress into target to improve the fatigue life of the material but also precisely deforms the target. In the present study, energy level effects on deformation mechanism in laser micro-scale peen forming was investigated by both numerical and experimental methods. Deformation curvatures and residual stress distributions of both sides, characterized by x-ray microdiffraction, were compared with the results obtained from FEM simulation. Forming mechanism of convex and concave phenomena was explained in terms of the resulting pressure, compressive stress distribution, and plastic strain. Difference of residual stress distribution patterns was also studied from the point of view of forming mechanism.
Energy levels of Th+ between 7.3 and 8.3 eV
NASA Astrophysics Data System (ADS)
Herrera-Sancho, O. A.; Nemitz, N.; Okhapkin, M. V.; Peik, E.
2013-07-01
Using resonant two-step laser excitation of trapped 232Th+ ions, we observe 43 previously unknown energy levels within the energy range from 7.3 to 8.3 eV. The high density of states promises a strongly enhanced electronic bridge excitation of the 229mTh nuclear state that is expected in this energy range. From the observation of resonantly enhanced three-photon ionization of Th+, the second ionization potential of thorium can be inferred to lie within the range between 11.9 and 12.3 eV. Pulsed laser radiation in a wide wavelength range from 237 to 289 nm is found to provide efficient photodissociation of molecular ions that are formed in reactions of Th+ with impurities in the buffer gas, leading to a significantly increased storage time for Th+ in the ion trap.
Energy levels of neutral and singly ionized berkelium, /sup 249/Bk I and II
Worden, E.F.; Conway, J.G.; Blaise, J.
1987-09-01
Energy-level analyses of the observed emission spectrum of berkelium have yielded 179 odd and 186 even levels of neutral berkelium Bk I, and 42 odd and 117 even levels of singly ionized berkelium Bk II. The levels are tabulated with the J value, the g value, the configuration and hyperfine constants A and B, and the width given for many of the levels. The ground states of Bk I and Bk II are (Rn)5f/sup 9/7s/sup 2/ /sup 6/H/sup 0//sub 15/2/ and (Rn)5f/sup 9/7s /sup 7/H/sup 0//sub 8/, respectively. A table lists the lowest level of each identified electronic configuration of Bk I and Bk II.
Mean-field energy-level shifts and dielectric properties of strongly polarized Rydberg gases
NASA Astrophysics Data System (ADS)
Zhelyazkova, V.; Jirschik, R.; Hogan, S. D.
2016-11-01
Mean-field energy-level shifts arising as a result of strong electrostatic dipole interactions within dilute gases of polarized helium Rydberg atoms have been probed by microwave spectroscopy. The Rydberg states studied had principal quantum numbers n =70 and 72, and electric dipole moments of up to 14 050 D, and were prepared in pulsed supersonic beams at particle number densities on the order of 108 cm-3. Comparisons of the experimental data with the results of Monte Carlo calculations highlight effects of the distribution of nearest-neighbor spacings in the pulsed supersonic beams, and the dielectric properties of the strongly polarized Rydberg gases, on the microwave spectra. These observations reflect the emergence of macroscopic electrical properties of the atomic samples when strongly polarized.
Energy levels and radiative transition rates for Ge XXXI, As XXXII, and Se XXXIII
Aggarwal, Sunny Singh, J.; Jha, A.K.S.; Mohan, Man
2014-07-15
Fine-structure energies of the 67 levels belonging to the 1s{sup 2}, 1s 2l, 1s3l, 1s4l, 1s5l, and 1s6l configurations of Ge XXXI, As XXXII, and Se XXXIII have been calculated using the General-Purpose Relativistic Atomic Structure Package. In addition, radiative rates, oscillator strengths, transition wavelengths, and line strengths have been calculated for all electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transitions among these levels. Lifetimes are also presented for all excited levels of these three ions. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels, oscillator strengths, and transition probabilities where no other theoretical or experimental results are available, which will form the basis for future experimental work.
Energy level alignment at the methylammonium lead iodide/copper phthalocyanine interface
Chen, Shi; Goh, Teck Wee; Sum, Tze Chien E-mail: Tzechien@ntu.edu.sg; Sabba, Dharani; Chua, Julianto; Mathews, Nripan; Huan, Cheng Hon Alfred E-mail: Tzechien@ntu.edu.sg
2014-08-01
The energy level alignment at the CH{sub 3}NH{sub 3}PbI{sub 3}/copper phthalocyanine (CuPc) interface is investigated by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). XPS reveal a 0.3 eV downward band bending in the CuPc film. UPS validate this finding and further reveal negligible interfacial dipole formation – verifying the viability of vacuum level alignment. The highest occupied molecular orbital of CuPc is found to be closer to the Fermi level than the valance band maximum of CH{sub 3}NH{sub 3}PbI{sub 3}, facilitating hole transfer from CH{sub 3}NH{sub 3}PbI{sub 3} to CuPc. However, subsequent hole extraction from CuPc may be impeded by the downward band bending in the CuPc layer.
Organic semiconductor density of states controls the energy level alignment at electrode interfaces
Oehzelt, Martin; Koch, Norbert; Heimel, Georg
2014-01-01
Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions. PMID:24938867
Wave energy level and geographic setting correlate with Florida beach water quality.
Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A
2016-03-15
Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment. Copyright © 2016 Elsevier Ltd. All rights reserved.
2015-01-01
A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626
Energy levels and transition rates for the boron isoelectronic sequence: Si X, Ti XVIII - Cu XXV
NASA Astrophysics Data System (ADS)
Jönsson, P.; Ekman, J.; Gustafsson, S.; Hartman, H.; Karlsson, L. B.; du Rietz, R.; Gaigalas, G.; Godefroid, M. R.; Froese Fischer, C.
2013-11-01
Relativistic configuration interaction (RCI) calculations are performed for 291 states belonging to the configurations 1s22s22p, 1s22s2p2, 1s22p3, 1s22s23l, 1s22s2p3l, 1s22p23l, 1s22s24l', 1s22s2p4l', and 1s22p24l' (l = 0,1,2 and l' = 0,1,2,3) in boron-like ions Si X and Ti XVIII to Cu XXV. Electron correlation effects are represented in the wave functions by large configuration state function (CSF) expansions. States are transformed from jj-coupling to LS-coupling, and the LS-percentage compositions are used for labeling the levels. Radiative electric dipole transition rates are given for all ions, leading to massive data sets. Calculated energy levels are compared with other theoretical predictions and crosschecked against the Chianti database, NIST recommended values, and other observations. The accuracy of the calculations are high enough to facilitate the identification of observed spectral lines. Research supported in part by the Swedish Research council and the Swedish Institute. Part of this work was supported by the Communauté française of Belgium, the Belgian National Fund for Scientific Research (FRFC/IISN Convention) and by the IUAP-Belgian State Science Policy (BriX network P7/12).Tables of energy levels and transition rates (Tables 3-19) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/559/A100
Energy levels, radiative rates, and lifetimes for transitions in W XL
Aggarwal, Kanti M. Keenan, Francis P.
2014-11-15
Energy levels and radiative rates are reported for transitions in Br-like tungsten, W XL, calculated with the general-purpose relativistic atomic structure package (GRASP). Configuration interaction (CI) has been included among 46 configurations (generating 4215 levels) over a wide energy range up to 213 Ryd. However, for conciseness results are only listed for the lowest 360 levels (with energies up to ∼43 Ryd), which mainly belong to the 4s{sup 2}4p{sup 5},4s{sup 2}4p{sup 4}4d,4s{sup 2}4p{sup 4}4f,4s4p{sup 6},4p{sup 6}4d,4s4p{sup 5}4d,4s{sup 2}4p{sup 3}4d{sup 2}, and 4s{sup 2}4p{sup 3}4d4f configurations, and provided for four types of transitions, E1, E2, M1, and M2. Comparisons are made with existing (but limited) results. However, to fully assess the accuracy of our data, analogous calculations have been performed with the flexible atomic code, including an even larger CI than in GRASP. Our energy levels are estimated to be accurate to better than 0.02 Ryd, whereas results for radiative rates (and lifetimes) should be accurate to better than 20% for a majority of the strong transitions.
First-Principles Approach to Energy Level Alignment at Aqueous Semiconductor Interfaces
NASA Astrophysics Data System (ADS)
Hybertsen, Mark
2015-03-01
We have developed a first principles method to calculate the energy level alignment between semiconductor band edges and reference energy levels at aqueous interfaces. This alignment is fundamental to understand the electrochemical characteristics of any semiconductor electrode in general and the potential for photocatalytic activity in particular. For example, in the search for new photo-catalytic materials, viable candidates must demonstrate both efficient absorption of the solar spectrum and an appropriate alignment of the band edge levels in the semiconductor to the redox levels for the target reactions. In our approach, the interface-specific contribution to the electrostatic step across the interface is evaluated using density functional theory (DFT) based molecular dynamics to sample the physical interface structure and the corresponding change in the electrostatic potential at the interface. The reference electronic levels in the semiconductor and in the water are calculated using the GW approach, which naturally corrects for errors inherent in the use of Kohn-Sham energy eigenvalues to approximate the electronic excitation energies in each material. Taken together, our calculations provide the alignment of the semiconductor valence band edge to the centroid of the highest occupied 1b1 level in water. The known relationship of the 1b1 level to the normal hydrogen electrode completes the connection to electrochemical levels. We discuss specific results for GaN, ZnO, and TiO2. The effect of interface structural motifs, such as different degrees of water dissociation, and of dynamical characteristics, will be presented together with available experimental data. Work supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-98CH10886.
Energy levels and transition rates for helium-like ions with Z = 10-36
NASA Astrophysics Data System (ADS)
Si, R.; Guo, X. L.; Wang, K.; Li, S.; Yan, J.; Chen, C. Y.; Brage, T.; Zou, Y. M.
2016-08-01
Aims: Helium-like ions provide an important X-ray spectral diagnostics in astrophysical and high-temperature fusion plasmas. An interpretation of the observed spectra provides information on temperature, density, and chemical compositions of the plasma. Such an analysis requires information for a wide range of atomic parameters, including energy levels and transition rates. Our aim is to provide a set of accurate energy levels and transition rates for helium-like ions with Z = 10-36. Methods: The second-order many-body perturbation theory (MBPT) was adopted in this paper. To support our MBPT results, we performed an independent calculation using the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Results: We provide accurate energies for the lowest singly excited 70 levels among 1snl(n ≤ 6,l ≤ (n-1)) configurations and the lowest doubly excited 250 levels arising from the K-vacancy 2ln'l'(n' ≤ 6,l' ≤ (n'-1)) configurations of helium-like ions with Z = 10-36. Wavelengths, transition rates, oscillator strengths, and line strengths are calculated for the E1, M1, E2, and M2 transitions among these levels. The radiative lifetimes are reported for all the calculated levels. Conclusions: Our MBPT results for singly excited n ≤ 2 levels show excellent agreement with other elaborate calculations, while those for singly excited n ≥ 3 and doubly excited levels show significant improvements over previous theoretical results. Our results will be very helpful for astrophysical line identification and plasma diagnostics. Full Tables 1 and 2 are only available at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/592/A141
Spectrum and energy levels of quadruply-ionized molybdenum (Mo V)
NASA Astrophysics Data System (ADS)
Reader, Joseph; Tauheed, Ahmad
2015-07-01
The spectrum of quadruply-ionized molybdenum Mo V was observed from 200 to 4700 Å with sliding spark discharges on 10.7 m normal- and grazing-incidence spectrographs. The existing analyses of this spectrum (Tauheed et al 1985 Phys. Scr. 31 369; Cabeza et al 1986 Phys. Scr. 34 223) were extended to include the 5s2, 5p2, 5s5d, 5s6s, 4d5f, and 4d5g configurations as well as the missing 3H6 level of 4d4f and about 75 levels of the core-excited configuration 4p54d3. The values of the 4d5d 1S0, 5s5p 1P1, and 4d6p 3P0 levels were revised. There are now about 900 lines classified as transitions between 66 even parity and 191 odd parity energy levels. Of these, about 600 lines and 130 levels are new. From the optimized energy level values, Ritz-type wavelengths were determined for about 380 lines, with uncertainties varying from 0.0003 to 0.002 Å. The observed configurations were theoretically interpreted by means of Hartree-Fock calculations and least-squares fits of the energy parameters to the observed levels. The fitted parameters were used to calculate oscillator strengths for all classified lines. A few unclassified lines and undesignated levels are also given. An improved value for the ionization energy was obtained by combining the observed energy of the 4d5g configuration with an ab initio calculation of its term value. The adopted value is 438 900 ± 150 cm-1 (54.417 ± 0.019 eV).
Cascade splitting of two atomic energy levels due to multiphoton absorption
NASA Astrophysics Data System (ADS)
Ruan, Ya-Ping; Jia, Feng-Dong; Sun, Zhen; Lv, Shuang-Fei; Qing, Bo; Huang, Wei; Xue, Ping; Xu, Xiang-Yuan; Dai, Xing-Can; Zhong, Zhi-Ping
2014-09-01
We have theoretically and experimentally studied the spectroscopic properties of dressed levels in a strong monochromatic field, and propose a model of cascade splitting of two atomic energy levels. In this model two related dressed levels can be split into four levels, and transitions connecting four new levels will constitute spectroscopic structures. Two types of proof-in-principle experiments are performed to verify the model. One experiment measures the probe absorption spectra of a degenerate two-level atomic system with two strong monochromatic coupling fields. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of Rb87 atoms in a magneto-optical trap (MOT) as well as the cooling beams and an additional coupling field. New spectral features are observed and proven to be due to the transitions of new levels generated by splitting of the dressed levels. The other experiment measures the pump-probe spectra in a degenerate two-level atomic system with one strong monochromatic coupling field. The system consists of 52S1/2,F=2 and 52P3/2,F'=3 states of the Rb87 atom in a magneto-optical trap and one coupling field. We have observed spectral features that obviously differ from the prediction that comes from the two-level dressed-atom approach. They cannot be explained by existing theories. The model of cascade splitting of two atomic energy levels is employed to explain the observations in these two types of experiments.
Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...
2015-03-05
We report a key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways:more » first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.« less
Twin Signature Schemes, Revisited
NASA Astrophysics Data System (ADS)
Schäge, Sven
In this paper, we revisit the twin signature scheme by Naccache, Pointcheval and Stern from CCS 2001 that is secure under the Strong RSA (SRSA) assumption and improve its efficiency in several ways. First, we present a new twin signature scheme that is based on the Strong Diffie-Hellman (SDH) assumption in bilinear groups and allows for very short signatures and key material. A big advantage of this scheme is that, in contrast to the original scheme, it does not require a computationally expensive function for mapping messages to primes. We prove this new scheme secure under adaptive chosen message attacks. Second, we present a modification that allows to significantly increase efficiency when signing long messages. This construction uses collision-resistant hash functions as its basis. As a result, our improvements make the signature length independent of the message size. Our construction deviates from the standard hash-and-sign approach in which the hash value of the message is signed in place of the message itself. We show that in the case of twin signatures, one can exploit the properties of the hash function as an integral part of the signature scheme. This improvement can be applied to both the SRSA based and SDH based twin signature scheme.
Willcock, J J; Lumsdaine, A; Quinlan, D J
2008-08-19
Tabled execution is a generalization of memorization developed by the logic programming community. It not only saves results from tabled predicates, but also stores the set of currently active calls to them; tabled execution can thus provide meaningful semantics for programs that seemingly contain infinite recursions with the same arguments. In logic programming, tabled execution is used for many purposes, both for improving the efficiency of programs, and making tasks simpler and more direct to express than with normal logic programs. However, tabled execution is only infrequently applied in mainstream functional languages such as Scheme. We demonstrate an elegant implementation of tabled execution in Scheme, using a mix of continuation-passing style and mutable data. We also show the use of tabled execution in Scheme for a problem in formal language and automata theory, demonstrating that tabled execution can be a valuable tool for Scheme users.
Doping Scheme of Semiconducting Atomic Chains
NASA Technical Reports Server (NTRS)
Toshishige, Yamada; Saini, Subhash (Technical Monitor)
1998-01-01
Atomic chains, precise structures of atomic scale created on an atomically regulated substrate surface, are candidates for future electronics. A doping scheme for intrinsic semiconducting Mg chains is considered. In order to suppress the unwanted Anderson localization and minimize the deformation of the original band shape, atomic modulation doping is considered, which is to place dopant atoms beside the chain periodically. Group I atoms are donors, and group VI or VII atoms are acceptors. As long as the lattice constant is long so that the s-p band crossing has not occurred, whether dopant atoms behave as donors or acceptors is closely related to the energy level alignment of isolated atomic levels. Band structures are calculated for Br-doped (p-type) and Cs-doped (n-type) Mg chains using the tight-binding theory with universal parameters, and it is shown that the band deformation is minimized and only the Fermi energy position is modified.
Wavelengths, energy levels and hyperfine structure of Mn II and Sc II.
NASA Astrophysics Data System (ADS)
Nave, Gillian; Pickering, Juliet C.; Townley-Smith, Keeley I. M.; Hala, .
2015-08-01
For many decades, the Atomic Spectroscopy Groups at the National Institute of Standards and Technology (NIST) and Imperial College London (ICL) have measured atomic data of astronomical interest. Our spectrometers include Fourier transform (FT) spectrometers at NIST and ICL covering the region 1350 Å to 5.5 μm and a 10.7-m grating spectrometer at NIST covering wavelengths from 300 - 5000 Å. Sources for these spectra include high-current continuous and pulsed hollow cathode (HCL) lamps, Penning discharges, and sliding spark discharges. Recent work has focused on the measurement and analysis of wavelengths, energy levels, and hyperfine structure (HFS) constants for iron-group elements. The analysis of FT spectra of Cr I, Mn I, and Mn II is being led by ICL and is described in a companion poster [1]. Current work being led by NIST includes the analysis of HFS in Mn II, analysis of Mn II in the vacuum ultraviolet, and a comprehensive analysis of Sc II.Comprehensive HFS constants for Mn II are needed for the interpretation of stellar spectra and incorrect abundances may be obtained when HFS is omitted. Holt et al. [2] have measured HFS constants for 59 levels of Mn II using laser spectroscopy. We used FT spectra of Mn/Ni and Mn/Cu HCLs covering wavelength ranges from 1350 Å to 5.4 μm to confirm 26 of the A constants of Holt et al. and obtain values for roughly 40 additional levels. We aim to obtain HFS constants for the majority of lines showing significant HFS that are observed in chemically-peculiar stars.Spectra of Sc HCLs have been recorded from 1800 - 6700 Å using a vacuum ultraviolet FT spectrometer at NIST. Additional measurements to cover wavelengths above 6700 Å and below 1800 Å are in progress. The spectra are being analyzed by NIST and Alighar Muslim University, India in order to derive improved wavelengths, energy levels, and hyperfine structure parameters.This work was partially supported by NASA, the STFC and PPARC (UK), the Royal Society of the UK
Modelling energy level alignment at organic interfaces and density functional theory.
Flores, F; Ortega, J; Vázquez, H
2009-10-21
A review of our theoretical understanding of the band alignment at organic interfaces is presented with particular emphasis on the metal/organic (MO) case. The unified IDIS (induced density of interface states) and the ICT (integer charge transfer) models are reviewed and shown to describe qualitatively and semiquantitatively the barrier height formation at those interfaces. The IDIS model, governed by the organic CNL (charge neutrality level) and the interface screening includes: (a) charge transfer across the interface; (b) the "pillow" (or Pauli) effect associated with the compression of the metal wavefunction tails; and (c) the molecular dipoles. We argue that the ICT-model can be described as a limiting case of the unified IDIS-model for weak interface screening. For a fully quantitative understanding of the band alignment at organic interfaces, use of DFT (density functional theory) or quantum chemistry methods is highly desirable. In this Perspective review, we concentrate our discussion on DFT and show that conventional LDA or GGA calculations are limited by the "energy gap problem of the organic materials", because the LDA (or GGA) Kohn-Sham energy levels have to be corrected by the self-interaction energy of the corresponding wavefunction, to provide the appropriate molecule transport energy gap. Image potential and polarization effects at MO interfaces tend to cancel these self-interaction corrections; in particular, we show that for organic molecules lying flat on Cu and Ag, these cancellations are so strong that we can rely on conventional DFT to calculate their interface properties. For Au, however, the cancellations are weaker making it necessary to go beyond conventional DFT. We discuss several alternatives beyond conventional LDA or GGA. The most accurate approach is the well-known GW-technique, but its use is limited by its high demanding computer time. In a very simple approach one can combine conventional DFT with a "scissor" operator which
Extensive and accurate energy levels and transition rates for Al-like Zn XVIII
NASA Astrophysics Data System (ADS)
Si, R.; Zhang, C. Y.; Liu, Y. W.; Chen, Z. B.; Guo, X. L.; Li, S.; Yan, J.; Chen, C. Y.; Wang, K.
2017-03-01
Energy levels and transition rates for electric-dipole (E1), electric-quadrupole (E2), magnetic-dipole (M1), and magnetic-quadrupole (M2) transitions of the lowest 393 levels arising from the 3l3 (0 ≤ l ⩽ 2), 3s2 4 l (0 ≤ l ⩽ 3), 3 s 3 p 4 l (0 ≤ l ⩽ 3), 3p2 4 l (0 ≤ l ⩽ 2), 3 s 3 d 4 l (0 ≤ l ⩽ 1), and 3s2 5 l (0 ≤ l ⩽ 4) configurations in Al-like Zn are calculated through the multi-configuration Dirac-Hartree-Fock (MCDHF) method and second-order many-body perturbation theory (MBPT). In the MCDHF calculation, valence-valence and core-valence correlations with the 2 p and 2 s electrons are taken into account. The effect of Breit interaction and quantum electrodynamics corrections on excitation level energies and level lifetimes are assessed though the MCDHF and MBPT calculations. The two sets of level energies are in excellent agreement of better than 0.1%, while the level lifetimes mostly agree to within 2%. Comparisons are also made with experimental measurements and other theoretical results to assess the accuracy of our calculations.
Kaup, Moritz; Scholtz, Jan-Erik; Engler, Alexander; Albrecht, Moritz H; Bauer, Ralf W; Kerl, J Matthias; Beeres, Martin; Lehnert, Thomas; Vogl, Thomas J; Wichmann, Julian L
2016-01-01
The aim of the study was to evaluate objective and subjective image qualities of virtual monoenergetic imaging (VMI) in dual-source dual-energy computed tomography (DECT) and optimal kiloelectron-volt (keV) levels for lung cancer. Fifty-nine lung cancer patients underwent chest DECT. Images were reconstructed as VMI series at energy levels of 40, 60, 80, and 100 keV and standard linear blending (M_0.3) for comparison. Objective and subjective image qualities were assessed. Lesion contrast peaked in 40-keV VMI reconstructions (2.5 ± 2.9) and 60 keV (1.9 ± 3.0), which was superior to M_0.3 (0.5 ± 2.7) for both comparisons (P < 0.001). Compared with M_0.3, subjective ratings were highest for 60-keV VMI series regarding general image quality (4.48 vs 4.52; P = 0.74) and increased for lesion demarcation (4.07 vs 4.84; P < 0.001), superior to all other VMI series (P < 0.001). Image sharpness was similar between both series. Image noise was rated superior in the 80-keV and M_0.3 series, followed by 60 keV. Virtual monoenergetic imaging reconstructions at 60-keV provided the best combination of subjective and objective image qualities in DECT of lung cancer.
Energy levels and radiative rates for transitions in Fe V, Co VI and Ni VII
NASA Astrophysics Data System (ADS)
Aggarwal, K. M.; Bogdanovich, P.; Keenan, F. P.; Kisielius, R.
2017-03-01
Energy levels, Landé g-factors and radiative lifetimes are reported for the lowest 182 levels of the 3d4, 3d34s and 3d34p configurations of Fe V, Co VI and Ni VII. Additionally, radiative rates (A-values) have been calculated for the E1, E2 and M1 transitions among these levels. The calculations have been performed in a quasi-relativistic approach (QR) with a very large configuration interaction (CI) wavefunction expansion, which has been found to be necessary for these ions. Our calculated energies for all ions are in excellent agreement with the available measurements, for most levels. Discrepancies among various calculations for the radiative rates of E1 transitions in Fe V are up to a factor of two for stronger transitions (f ≥ 0.1), and larger (over an order of magnitude) for weaker ones. The reasons for these discrepancies have been discussed and mainly are due to the differing amount of CI and methodologies adopted. However, there are no appreciable discrepancies in similar data for M1 and E2 transitions, or the g-factors for the levels of Fe V, the only ion for which comparisons are feasible.
Energy levels of ABC-stacked trilayer graphene quantum dots with infinite-mass boundary conditions
NASA Astrophysics Data System (ADS)
Mirzakhani, M.; Zarenia, M.; da Costa, D. R.; Ketabi, S. A.; Peeters, F. M.
2016-10-01
Using the continuum model, we investigate the confined states and the corresponding wave functions of ABC-stacked trilayer graphene (TLG) quantum dots (QDs). First, a general infinite-mass boundary condition is derived and applied to calculate the electron and hole energy levels of a circular QD in both the absence and presence of a perpendicular magnetic field. Our analytical results for the energy spectra agree with those obtained by using the tight-binding model, where a TLG QD is surrounded by a staggered potential. Our findings show that (i ) the energy spectrum exhibits intervalley symmetry EKe(m ) =-EK'h(m ) for the electron (e) and hole (h) states, where m is the angular momentum quantum number, (i i ) the zero-energy Landau level (LL) is formed by the magnetic states with m ⩽0 for both Dirac valleys, that is different from monolayer and bilayer graphene QD with infinite-mass potential in which only one of the cones contributes, and (i i i ) groups of three quantum Hall edge states in the tight-binding magnetic spectrum approach the zero LL, which results from the layer symmetry in TLG QDs.
Intranasal insulin suppresses food intake via enhancement of brain energy levels in humans.
Jauch-Chara, Kamila; Friedrich, Alexia; Rezmer, Magdalena; Melchert, Uwe H; G Scholand-Engler, Harald; Hallschmid, Manfred; Oltmanns, Kerstin M
2012-09-01
Cerebral insulin exerts anorexic effects in humans and animals. The underlying mechanisms, however, are not clear. Because insulin physiologically facilitates glucose uptake by most tissues of the body and thereby fosters intracellular energy supply, we hypothesized that intranasal insulin reduces food consumption via enhancement of the neuroenergetic level. In a double-blind, placebo-controlled, within-subject comparison, 15 healthy men (BMI 22.2 ± 0.37 kg/m(2)) aged 22-28 years were intranasally administered insulin (40 IU) or placebo after an overnight fast. Cerebral energy metabolism was assessed by (31)P magnetic resonance spectroscopy. At 100 min after spray administration, participants consumed ad libitum from a test buffet. Our data show that intranasal insulin increases brain energy (i.e., adenosine triphosphate and phosphocreatine levels). Cerebral energy content correlates inversely with subsequent calorie intake in the control condition. Moreover, the neuroenergetic rise upon insulin administration correlates with the consecutive reduction in free-choice calorie consumption. Brain energy levels may therefore constitute a predictive value for food intake. Given that the brain synchronizes food intake behavior in dependence of its current energetic status, a future challenge in obesity treatment may be to therapeutically influence cerebral energy homeostasis. Intranasal insulin, after optimizing its application schema, seems a promising option in this regard.
NASA Astrophysics Data System (ADS)
Akaike, Kouki; Oehzelt, Martin; Heimel, Georg; Koch, Norbert
2016-09-01
Controlling the energy level alignment at the ubiquitous interfaces in modern organic light emitting diodes, i.e., organic/electrode and organic/organic, is mandatory for achieving highest performance. While for some interfaces the understanding has matured over the past years - often with the help of photoelectron spectroscopy investigations, a lack of material-overarching and general models seems to persist. In this context, it is interesting to note that photoelectron experiments reported by different groups often returned a different level alignment for a given interface, which certainly should be unsettling for device engineers. It turns out that Fermi-level pinning and its consequences for charge density re-distribution across a device stack is an overarching mechanism that should always be considered. For intrinsic organic heterojunctions of materials with moderate acceptor/donor character the electrostatic potential across the interface changes only marginally - if at all. This situation, however, can be significantly altered when at least one of the two semiconductors is Fermi-level pinned by the "effective work function" of the other one, which is established by the contact to the electrode. Consequently, device engineering has to fully take into account the effect of adding the electrodes to a device stack, otherwise correlations between assumed electronic structure and device performance remain uncertain.
Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles
Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; ...
2016-09-12
Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here wemore » carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.« less
Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles
Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; Waluyo, Iradwikanari; Stacchiola, Dario J.; Boscoboinik, J. Anibal; Lu, Deyu
2016-09-12
Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here we carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.
Formation energies and energy levels of deep defects in narrow gap semiconductors
Patterson, J.D.; Li, W.
1996-12-31
The authors use a Green`s function technique for deep defect energy level calculations in mercury cadmium telluride (MCT), mercury zinc telluride (MZT), and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total binding energy with an impurity cluster and with a perfect cluster. These alloys are among those that have been experimentally grown in microgravity aboard the Space Shuttle. To evaluate the quality of these crystals, it is necessary to characterize them, and one important aspect of this characterization is the study of deep defects which can limit carrier lifetime. Relaxation effects are calculated with molecular dynamics. The resulting energy shift can be greater for the interstitial case than the substitutional one. Relaxation in vacancies is also considered. The charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that caused by relaxation. However, different charged states for vacancies had little effect on the formation energy. For all cases the authors considered the concentration of Cd or Zn in the range appropriate for a band gap of 0.1 eV. The emphasis of their calculation is on chemical trends. Only limited comparison to experiment and other calculations is possible, but what there is supports the statement that their results are at least of the right order of magnitude.
Energy levels of an anisotropic three-dimensional polaron in a magnetic field
NASA Astrophysics Data System (ADS)
Brancus, D. E.; Stan, G.
2001-06-01
In the context of the improved Wigner-Brillouin theory, the energy levels are found of a Fröhlich polaron in a uniaxial anisotropic polar semiconductor with complex structure, placed in a magnetic field directed either along the optical axis or orthogonal to it. All sources of anisotropy that are contained in the shape of constant-energy surfaces of the bare electron, the electron-optical-phonon interaction, and the frequency spectrum of the extraordinary phonon modes are considered. Analytical results for the electron-phonon interaction correction to the Landau levels below the optical-phonon continuum are given and, numerical results for the magnetic-field dependence of the cyclotron resonance frequency at low temperature are presented for the particular case of the layered semiconductors InSe and GaSe. Although the interaction between the bare electron and quasitransverse optical-phonon modes is weak, these modes play an important role in the pinning of Landau levels. The results given by Das Sarma for a two-dimensional isotropic magnetopolaron are generalized to the anisotropic uniaxial case by taking formally m∥-->∞ in the expression of the perturbed Landau levels found when the magnetic field is directed along the optical axis, m∥ being the component of the bare-electron effective-mass tensor along the optical axis.
Energy level shifts at the silica/Ru(0001) heterojunction driven by surface and interface dipoles
Wang, Mengen; Zhong, Jian -Qiang; Kestell, John; Waluyo, Iradwikanari; Stacchiola, Dario J.; Boscoboinik, J. Anibal; Lu, Deyu
2016-09-12
Charge redistribution at heterogeneous interfaces is a fundamental aspect of surface chemistry. Manipulating the amount of charges and the magnitude of dipole moments at the interface in a controlled way has attracted tremendous attention for its potential to modify the activity of heterogeneous catalysts in catalyst design. Two-dimensional ultrathin silica films with well-defined atomic structures have been recently synthesized and proposed as model systems for heterogeneous catalysts studies. R. Wlodarczyk et al. (Phys. Rev. B, 85, 085403 (2012)) have demonstrated that the electronic structure of silica/Ru(0001) can be reversibly tuned by changing the amount of interfacial chemisorbed oxygen. Here we carried out systematic investigations to understand the underlying mechanism through which the electronic structure at the silica/Ru(0001) interface can be tuned. As corroborated by both in situ X-ray photoelectron spectroscopy and density functional theory calculations, the observed interface energy level alignments strongly depend on the surface and interfacial charge transfer induced dipoles at the silica/Ru(0001) heterojunction. These observations may help to understand variations in catalytic performance of the model system from the viewpoint of the electronic properties at the confined space between the silica bilayer and the Ru(0001) surface. As a result, the same behavior is observed for the aluminosilicate bilayer, which has been previously proposed as a model system for zeolites.
Park, Rebecca Sejung; Shulaker, Max Marcel; Hills, Gage; Suriyasena Liyanage, Luckshitha; Lee, Seunghyun; Tang, Alvin; Mitra, Subhasish; Wong, H-S Philip
2016-04-26
We present a measurement technique, which we call the Pulsed Time-Domain Measurement, for characterizing hysteresis in carbon nanotube field-effect transistors, and demonstrate its applicability for a broad range of 1D and 2D nanomaterials beyond carbon nanotubes. The Pulsed Time-Domain Measurement enables the quantification (density, energy level, and spatial distribution) of charged traps responsible for hysteresis. A physics-based model of the charge trapping process for a carbon nanotube field-effect transistor is presented and experimentally validated using the Pulsed Time-Domain Measurement. Leveraging this model, we discover a source of traps (surface traps) unique to devices with low-dimensional channels such as carbon nanotubes and nanowires (beyond interface traps which exist in today's silicon field-effect transistors). The different charge trapping mechanisms for interface traps and surface traps are studied based on their temperature dependencies. Through these advances, we are able to quantify the interface trap density for carbon nanotube field-effect transistors (∼3 × 10(13) cm(-2) eV(-1) near midgap), and compare this against a range of previously studied dielectric/semiconductor interfaces.
NASA Astrophysics Data System (ADS)
Yu, Hua-Gen
2009-08-01
An exact variational algorithm is presented for calculating vibrational energy levels of pentaatomic molecules without any dynamical approximation. The quantum mechanical Hamiltonian of the system is expressed in a set of orthogonal coordinates defined by four scattering vectors in the body-fixed frame. The eigenvalue problem is solved using a two-layer Lanczos iterative diagonalization method in a mixed grid/basis set. A direct product potential-optimized discrete variable representation (PO-DVR) basis is used for the radial coordinates while a non-direct product finite basis representation (FBR) is employed for the angular variables. The two-layer Lanczos method requires only the actions of the Hamiltonian operator on the Lanczos vectors, where the potential-vector products are accomplished via a pseudo-spectral transform technique. By using Jacobi, Radau and orthogonal satellite vectors, we have proposed 21 types of orthogonal coordinate systems so that the algorithm is capable of describing most five-atom systems with small and/or large amplitude vibrational motions. Finally, an universal program ( PetroVib) has been developed. Its applications to the molecules CH and HO2-, and the van der Waals cluster HeCl are also discussed.
Crystal field analysis of rare-earth ions energy levels in GaN
NASA Astrophysics Data System (ADS)
Stachowicz, M.; Kozanecki, A.; Ma, C.-G.; Brik, M. G.; Lin, J. Y.; Jiang, Hx; Zavada, J. M.
2014-11-01
Much effort has been put to achieve optoelectronic devices based on Er doped GaN, operating on the intra-4f-shell transitions of erbium. The key issue for good understanding of energy transfer mechanisms to Er and its luminescence properties is the position of Er3+ ions in the crystalline lattice of GaN. After doping, Er3+ ions are assumed to be placed in substitutional position for Ga3+ in GaN. Although Ga is positioned in high symmetry, tetrahedral [ErN4]9 - cluster, deviations from this after doping are impossible to avoid because of a large difference in ionic radii of Ga3+ (47 pm) and Er3+ (89 pm). In this work we report on crystal field analysis of Er ion energy levels in cubic and hexagonal GaN. It is shown that local symmetry of Er in cubic GaN is D2, whereas calculations reveal that in hexagonal GaN local symmetry is C3V. Some trends in crystal field parameters of trivalent lanthanides in hexagonal GaN are discussed.
Energy levels distribution in supersaturated silicon with titanium for photovoltaic applications
Pérez, E. Castán, H.; García, H.; Dueñas, S.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.
2015-01-12
In the attempt to form an intermediate band in the bandgap of silicon substrates to give it the capability to absorb infrared radiation, we studied the deep levels in supersaturated silicon with titanium. The technique used to characterize the energy levels was the thermal admittance spectroscopy. Our experimental results showed that in samples with titanium concentration just under Mott limit there was a relationship among the activation energy value and the capture cross section value. This relationship obeys to the well known Meyer-Neldel rule, which typically appears in processes involving multiple excitations, like carrier capture/emission in deep levels, and it is generally observed in disordered systems. The obtained characteristic Meyer-Neldel parameters were Tmn = 176 K and kTmn = 15 meV. The energy value could be associated to the typical energy of the phonons in the substrate. The almost perfect adjust of all experimental data to the same straight line provides further evidence of the validity of the Meyer Neldel rule, and may contribute to obtain a deeper insight on the ultimate meaning of this phenomenon.
Energy levels of the Ce activator relative to the YAP(Ce) scintillator host.
Yu, S-W; Carpenter, M H; Ponce, F; Friedrich, S; Lee, J-S; Olalde-Velasco, P; Yang, W L; Åberg, D
2015-05-13
The electronic structure of the cerium-activated yttrium aluminum perovskite [YAP(Ce)] scintillator has been studied by core level x-ray spectroscopy and first-principles calculations. X-ray absorption and emission spectra at the oxygen K-edge of YAP(Ce) and CeO2 have been measured and compared with the calculated partial density of states. With the known band gap of CeO2, the measured oxygen K-edge absorption and emission spectra are used to construct a fixed relation between the valence and conduction bands of YAP and CeO2. This allows us to determine the fundamental band gap of YAP to be 8.1 ± 0.3 eV. A comparison between the cerium M4,5-edges x-ray absorption spectra of the YAP(Ce) and Ce model compounds (CeO2, CeF3, and Ce foils) then shows that the Ce activator is in the desired Ce(3+), with a small fraction of Ce(4+) due to oxidization at the surface. Finally, we determine that the ground state 4f(1) energy level of the Ce(3+) activator lies 1.8 ± 0.5 eV above the top of the valence band of the host YAP.
First-principles calculation of electronic energy level alignment at electrochemical interfaces
NASA Astrophysics Data System (ADS)
Azar, Yavar T.; Payami, Mahmoud
2017-08-01
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO2 and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.
Optically switchable transistor via energy-level phototuning in a bicomponent organic semiconductor.
Orgiu, Emanuele; Crivillers, Núria; Herder, Martin; Grubert, Lutz; Pätzel, Michael; Frisch, Johannes; Pavlica, Egon; Duong, Duc T; Bratina, Gvido; Salleo, Alberto; Koch, Norbert; Hecht, Stefan; Samorì, Paolo
2012-06-24
Organic semiconductors are suitable candidates for printable, flexible and large-area electronics. Alongside attaining an improved device performance, to confer a multifunctional nature to the employed materials is key for organic-based logic applications. Here we report on the engineering of an electronic structure in a semiconducting film by blending two molecular components, a photochromic diarylethene derivative and a poly(3-hexylthiophene) (P3HT) matrix, to attain phototunable and bistable energy levels for the P3HT's hole transport. As a proof-of-concept we exploited this blend as a semiconducting material in organic thin-film transistors. The device illumination at defined wavelengths enabled reversible tuning of the diarylethene's electronic states in the blend, which resulted in modulation of the output current. The device photoresponse was found to be in the microsecond range, and thus on a technologically relevant timescale. This modular blending approach allows for the convenient incorporation of various molecular components, which opens up perspectives on multifunctional devices and logic circuits.
The excitation of electronic transverse energy levels in an intense magnetic field
NASA Technical Reports Server (NTRS)
Bussard, R. W.
1978-01-01
Observations of the X-ray pulsar Hercules X-1 show a line emission feature at about 60 keV, which has been interpreted as the fundamental electron cyclotron line in a magnetic field of around six trillion gauss. In this interpretation, the line radiation results from transitions between transverse energy levels, which are quantized by the field. The expected line luminosity from the excitation of these levels by protons which are falling into the polar cap of a neutron star are calculated. They are assumed to attain kinetic energies up to around 200 MeV, the gravitational potential energy at the surface. The cross sections for high energy Coulomb encounters between small pitch angle protons and electrons in a strong field are measured and used to calculate the energy loss rate of the infalling protons. This rate, together with the rate of elastic nuclear proton collisions, is then used to calculate the number of line photons an infalling proton can be expected to produce, directly or indirectly. The results are applied to Hercules X-1.
The energy level alignment at the CH3NH3PbI3/pentacene interface
NASA Astrophysics Data System (ADS)
Ji, Gengwu; Zhao, Bin; Song, Fei; Zheng, Guanhaojie; Zhang, Xiaonan; Shen, Kongchao; Yang, Yingguo; Chen, Shi; Gao, Xingyu
2017-01-01
Pentacene thin film on CH3NH3PbI3 was studied by in-situ X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy to determine their interfacial energy level alignment. A 0.2 eV downward band bending together with a 0.1 eV interfacial dipole was found at the pentacene side, whereas there was no band bending found at the CH3NH3PbI3 side. The offset between CH3NH3PbI3 Valance Band Maximum (VBM) and pentacene Highest Occupied Molecular Orbital (HOMO) and that between CH3NH3PbI3 Conduction Band Minimum (CBM) and pentacene Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 0.7 and 1.35 eV, respectively. The band alignment at this interface is favor of efficient hole transfer, which suggests pentacene as a viable HTL candidate to be explored in perovskite solar cells.
The excitation of electronic transverse energy levels in an intense magnetic field
NASA Technical Reports Server (NTRS)
Bussard, R. W.
1978-01-01
Observations of the X-ray pulsar Hercules X-1 show a line emission feature at about 60 keV, which has been interpreted as the fundamental electron cyclotron line in a magnetic field of around six trillion gauss. In this interpretation, the line radiation results from transitions between transverse energy levels, which are quantized by the field. The expected line luminosity from the excitation of these levels by protons which are falling into the polar cap of a neutron star are calculated. They are assumed to attain kinetic energies up to around 200 MeV, the gravitational potential energy at the surface. The cross sections for high energy Coulomb encounters between small pitch angle protons and electrons in a strong field are measured and used to calculate the energy loss rate of the infalling protons. This rate, together with the rate of elastic nuclear proton collisions, is then used to calculate the number of line photons an infalling proton can be expected to produce, directly or indirectly. The results are applied to Hercules X-1.
Energy levels, transition probabilities, and electron impact excitations for La XXX
Zhong, J.Y. . E-mail: jyzhong@aphy.iphy.ac.cn; Zhao, G.; Zhang, J.
2006-09-15
energy levels, spontaneous radiative decay rates, and electron impact collision strengths are calculated for La XXX. The data refer to 107 fine-structure levels belonging to the configurations (1s{sup 2}2s{sup 2}2p{sup 6})3s{sup 2}3p{sup 6}3d{sup 10}, 3s{sup 2}3p{sup 6}3d{sup 9}4l, 3s{sup 2}3p{sup 5}3d{sup 10}4l, and 3s3p{sup 6}3d{sup 10}4l (l = s, p, d, f). The collision strengths are calculated with a 20-collision-energy grid in terms of the energy of the scattered electron between 10 and 10,000 eV by using the distorted-wave approximation. Effective collision strengths are obtained at seven electron temperatures: T {sub e} (eV) = 10, 100, 300, 500, 800, 1000, and 1500 by integrating the collision strengths over a Maxwellian electron distribution. Coupled with these atomic data, a hydrodynamic code MED103 can be used to simulate the Ni-like La X-ray laser at 8.8 nm.
Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment
NASA Astrophysics Data System (ADS)
Jin, Chengjun; Thygesen, Kristian S.
2014-01-01
When an electron tunnels between two metal contacts it temporarily induces an image charge (IC) in the electrodes which acts back on the tunneling electron. It is usually assumed that the IC forms instantaneously such that a static model for the image potential applies. Here we investigate how the finite IC formation time affects charge transport through a molecule suspended between two electrodes. For a single-level model, an analytical treatment shows that the conductance is suppressed by a factor Z2, where Z is the quasiparticle renormalization factor, compared to the static IC approximation. We show that Z can be expressed either in terms of the plasma frequency of the electrode or as the overlap between electrode wave functions corresponding to an empty and filled level, respectively. First-principles GW calculations for benzene-diamine connected to gold electrodes show that the dynamical corrections can reduce the conductance by more than a factor of two when compared to static GW or density functional theory where the molecular energy levels have been shifted to match the exact quasiparticle levels.
New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals
NASA Astrophysics Data System (ADS)
Ramprasad, R.; Zhu, H.; Rinke, Patrick; Scheffler, Matthias
2012-02-01
We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2.
Okayama, Satoshi; Seno, Ayako; Soeda, Tsunenari; Takami, Yasuhiro; Kawakami, Rika; Somekawa, Satoshi; Ishigami, Ken-Ichi; Takeda, Yukiji; Kawata, Hiroyuki; Horii, Manabu; Uemura, Shiro; Saito, Yoshihiko
2012-04-01
Dual-energy computed tomography (DE-CT) uses polyenergetic X-rays at 100- and 140-kVp tube energy, and generates 120-kVp composite images that are referred to as polyenergetic images (PEIs). Moreover, DE-CT can produce monoenergetic images (MEIs) at any effective energy level. We evaluated whether the image quality of coronary angiography is improved by optimizing the energy levels of DE-CT. We retrospectively evaluated data sets obtained from 24 consecutive patients using cardiac DE-CT at 100- and 140-kVp tube energy with a dual-source scanner. Signal-to-noise ratios (SNRs) were evaluated in the left ascending coronary artery in PEIs, and in MEIs reconstructed at 40, 50, 60, 70, 80, 90, 100, 130, 160 and 190 keV. Energy levels of 100, 120 and 140 kVp generated the highest SNRs in PEIs from 10, 12 and 2 patients, respectively, at 60, 70 and 80 keV in MEIs from 2, 10 and 10 patients, respectively, and at 90 and 100 keV in those from one patient each. Optimization of the energy level for each patient increased the SNR by 16.6% in PEIs (P < 0.0001) and by 18.2% in MEIs (P < 0.05), compared with 120-kVp composite images. The image quality of coronary angiography using DE-CT can be improved by optimizing the energy level for individual patients.
NASA Astrophysics Data System (ADS)
Császár, Attila G.; Furtenbacher, T.; Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.
2014-06-01
The results of an IUPAC Task Group formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) are presented. Energy levels and recommended labels involving exact and approximate quantum numbers for the main isotopologues of water in the gas phase, H216O, H218O, H217O, HD16O, HD18O, HD17O, D216O, D218O, and D217O, are determined from measured transition wavenumbers. The transition wavenumbers and energy levels are validated using the MARVEL (measured active rotational-vibrational energy levels) approach and first-principles nuclear motion computations. The extensive data, e.g., more than 200,000 transitions have been handled for H216O, including lines and levels that are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed.
Placidi, M.; Jung, J. -Y.; Ratti, A.; Sun, C.
2014-07-25
This paper describes beam distribution schemes adopting a novel implementation based on low amplitude vertical deflections combined with horizontal ones generated by Lambertson-type septum magnets. This scheme offers substantial compactness in the longitudinal layouts of the beam lines and increased flexibility for beam delivery of multiple beam lines on a shot-to-shot basis. Fast kickers (FK) or transverse electric field RF Deflectors (RFD) provide the low amplitude deflections. Initially proposed at the Stanford Linear Accelerator Center (SLAC) as tools for beam diagnostics and more recently adopted for multiline beam pattern schemes, RFDs offer repetition capabilities and a likely better amplitude reproducibility when compared to FKs, which, in turn, offer more modest financial involvements both in construction and operation. Both solutions represent an ideal approach for the design of compact beam distribution systems resulting in space and cost savings while preserving flexibility and beam quality.
NASA Astrophysics Data System (ADS)
Placidi, M.; Jung, J.-Y.; Ratti, A.; Sun, C.
2014-12-01
This paper describes beam distribution schemes adopting a novel implementation based on low amplitude vertical deflections combined with horizontal ones generated by Lambertson-type septum magnets. This scheme offers substantial compactness in the longitudinal layouts of the beam lines and increased flexibility for beam delivery of multiple beam lines on a shot-to-shot basis. Fast kickers (FK) or transverse electric field RF Deflectors (RFD) provide the low amplitude deflections. Initially proposed at the Stanford Linear Accelerator Center (SLAC) as tools for beam diagnostics and more recently adopted for multiline beam pattern schemes, RFDs offer repetition capabilities and a likely better amplitude reproducibility when compared to FKs, which, in turn, offer more modest financial involvements both in construction and operation. Both solutions represent an ideal approach for the design of compact beam distribution systems resulting in space and cost savings while preserving flexibility and beam quality.
Energy levels, radiative rates and electron impact excitation rates for transitions in Si III
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.
2017-09-01
Energy levels and radiative rates (A-values) for four types of transitions (E1, E2, M1, and M2) are reported for an astrophysically important Mg-like ion Si III, whose emission lines have been observed in a variety of plasmas. For the calculations, well-known and widely-used GRASP code has been adopted, and results are listed for transitions among the 141 levels of the 3 ℓ 3ℓ‧ and 3 ℓ 4 ℓ configurations. Experimental energies are available for only the lowest 58 levels but there is no major discrepancy with theoretical results. Similarly, the A-values and lifetimes show a satisfactory agreement with other available results, particularly for strong E1 transitions. Collision strengths are also calculated, with the DARC code, and listed for resonance transitions over a wide energy range, up to 30 Ryd. No similar results are available in the literature for comparisons. However, comparisons are made with the more important parameter, effective collision strength (Υ), for which recent R-matrix results are available for a wide range of transitions, and over a large range of temperatures. To determine Υ, resonances have been resolved in a narrow energy mesh, although these are not observed to be as important as for other ions. Unfortunately, large discrepancies in Υ values are noted for about half the transitions. The differences increase with increasing temperature and worsen as the upper level J increases. In most cases the earlier results are overestimated, by up to (almost) two orders of magnitude, and this conclusion is consistent with the one observed earlier for Be-like ions.
Energy transfer and energy level decay processes in Tm{sup 3+}-doped tellurite glass
Gomes, Laercio; Lousteau, Joris; Milanese, Daniel; Scarpignato, Gerardo C.; Jackson, Stuart D.
2012-03-15
The primary excited state decay and energy transfer processes in singly Tm{sup 3+}-doped TeO{sub 2}:ZnO:Bi{sub 2}O{sub 3}:GeO{sub 2} (TZBG) glass relating to the {sup 3}F{sub 4}{yields}{sup 3}H{sub 6}{approx}1.85 {mu}m laser transition have been investigated in detail using time-resolved fluorescence spectroscopy. Selective laser excitation of the {sup 3}H{sub 4} manifold at 794 nm, the {sup 3}H{sub 5} manifold at 1220 nm, and {sup 3}F{sub 4} manifold at 1760 nm has established that the {sup 3}H{sub 5} manifold is entirely quenched by multiphonon relaxation in tellurite glass. The luminescence from the {sup 3}H{sub 4} manifold with an emission peak at 1465 nm suffers strong suppression due to cross relaxation that populates the {sup 3}F{sub 4} level with a near quadratic dependence on the Tm{sup 3+} concentration. The {sup 3}F{sub 4} lifetime becomes longer as the Tm{sup 3+} concentration increases due to energy migration and decreases to 2.92 ms when [Tm{sup 3+}] = 4 mol. % as a result of quasi-resonant energy transfer to free OH{sup -} radicals present in the glass at concentrations between 1 x 10{sup 18} cm{sup -3} and 2 x 10{sup 18} cm{sup -3}. Judd-Ofelt theory in conjunction with absorption measurements were used to obtain the radiative lifetimes and branching ratios of the energy levels located below 25 000 cm{sup -1}. The spectroscopic parameters, the cross relaxation and Tm{sup 3+}({sup 3}F{sub 4}) {yields} OH{sup -} energy transfer rates were used in a numerical model for laser transitions emitting at 2335 nm and 1865 nm.
Impact of Atomic Structure on Absolute Energy Levels of Methylammonium Lead Iodide Perovskite
NASA Astrophysics Data System (ADS)
Choi, Joshua
2015-03-01
There has been a staggeringly rapid increase in the photovoltaic performance of methylammonium lead iodide (MAPbI3) perovskite - greater than 19 percent solar cell power conversion efficiency has been reported in less than five years since the first report in 2009. Despite the progress in device performance, structure-property relationships in MAPbI3 are still poorly understood. I will present our recent findings on the impact of changing the Pb-I bond length and Pb-I-Pb bond angle on the electronic structure of MAPbI3. By using the combination of temperature dependent X-ray scattering, ultraviolet photoelectron spectroscopy, absorbance and PL spectroscopy, we show that the energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) shift in the same direction as MAPbI3 goes through tetragonal-to-cubic structural phase transition wherein the rotational angle of PbI6 octahedra is the order parameter of the transition. Our experimental results are corroborated by density functional theory calculations which show that the lattice expansion and bond angle distortion cause different degree of orbital overlap between the Pb and I atoms and the anti-bonding orbital nature of both HOMO and LUMO results in the same direction of their shift. Moreover, through pair distribution function analysis of X-ray scattering, we discovered that the majority of MAPbI3 in thin film solar cell layer has highly disordered structure with a coherence range of only 1.4 nm. The nanostructuring correlates with a blueshift of the absorption onset and increases the photoluminescence. Our results underscore the importance of understanding the structure-property relationships in order to improve the device performance of metal-organic perovskites.
NASA Astrophysics Data System (ADS)
Mills, R. L.; Ray, P.; Dhandapani, B.; Nansteel, M.; Chen, X.; He, J.
2002-12-01
Extreme ultraviolet (EUV) spectroscopy was recorded on microwave discharges of helium with 2% hydrogen. Novel emission lines were observed with energies of q·13.6 eV where q=1,2,3,4,6,7,8,9, or 11 or these lines inelastically scattered by helium atoms wherein 21.2 eV was absorbed in the excitation of He (1s 2) to He (1s 12p 1). These lines were identified as hydrogen transitions to electronic energy levels below the 'ground' state corresponding to fractional quantum numbers. Significant line broadening corresponding to an average hydrogen atom temperature of 33-38 eV was observed for helium-hydrogen discharge plasmas; whereas pure hydrogen showed no excessive broadening corresponding to an average hydrogen atom temperature of ≈3 eV. Since a significant increase in H temperature was observed with helium-hydrogen discharge plasmas, and energetic hydrino lines were observed at short wavelengths in the corresponding microwave plasmas that required a very significant reaction rate due to low photon detection efficiency in this region, the power balance was measured on the helium-hydrogen microwave plasmas. With a microwave input power of 30 W, the thermal output power was measured to be at least 300 W corresponding to a reactor temperature rise from room temperature to 900 °C within 90 s, a power density of 30 MW/m 3, and an energy balance of about -4×10 5 kJ/mol H 2 compared to the enthalpy of combustion of hydrogen of -241.8 kJ/mol H 2.
Wu, Huawei; Zhang, Qing; Hua, Jia; Hua, Xiaolan; Xu, Jianrong
2013-01-01
Background The aim of this study was to determine the optimal monochromatic spectral CT pulmonary angiography (sCTPA) levels to obtain the highest image quality and diagnostic confidence for pulmonary embolism detection. Methods The Institutional Review Board of the Shanghai Jiao Tong University School of Medicine approved this study, and written informed consent was obtained from all participating patients. Seventy-two patients with pulmonary embolism were scanned with spectral CT mode in the arterial phase. One hundred and one sets of virtual monochromatic spectral (VMS) images were generated ranging from 40 keV to 140 keV. Image noise, clot diameter and clot to artery contrast-to-noise ratio (CNR) from seven sets of VMS images at selected monochromatic levels in sCTPA were measured and compared. Subjective image quality and diagnostic confidence for these images were also assessed and compared. Data were analyzed by paired t test and Wilcoxon rank sum test. Results The lowest noise and the highest image quality score for the VMS images were obtained at 65 keV. The VMS images at 65 keV also had the second highest CNR value behind that of 50 keV VMS images. There was no difference in the mean noise and CNR between the 65 keV and 70 keV VMS images. The apparent clot diameter correlated with the keV levels. Conclusions The optimal energy level for detecting pulmonary embolism using dual-energy spectral CT pulmonary angiography was 65–70 keV. Virtual monochromatic spectral images at approximately 65–70 keV yielded the lowest image noise, high CNR and highest diagnostic confidence for the detection of pulmonary embolism. PMID:23667583
Herder, Martin; Eisenreich, Fabian; Bonasera, Aurelio; Grafl, Anna; Grubert, Lutz; Pätzel, Michael; Schwarz, Jutta; Hecht, Stefan
2017-01-17
Among bistable photochromic molecules, diarylethenes (DAEs) possess the distinct feature that upon photoisomerization they undergo a large modulation of their π-electronic system, accompanied by a marked shift of the HOMO/LUMO energies and hence oxidation/reduction potentials. The electronic modulation can be utilized to remote-control charge- as well as energy-transfer processes and it can be transduced to functional entities adjacent to the DAE core, thereby regulating their properties. In order to exploit such photoswitchable systems it is important to precisely adjust the absolute position of their HOMO and LUMO levels and to maximize the extent of the photoinduced shifts of these energy levels. Here, we present a comprehensive study detailing how variation of the substitution pattern of DAE compounds, in particular using strongly electron-accepting and chemically stable trifluoromethyl groups either in the periphery or at the reactive carbon atoms, allows for the precise tuning of frontier molecular orbital levels over a broad energy range and the generation of photoinduced shifts of more than 1 eV. Furthermore, the effect of different DAE architectures on the transduction of these shifts to an adjacent functional group is discussed. Whereas substitution in the periphery of the DAE motif has only minor implications on the photochemistry, trifluoromethylation at the reactive carbon atoms strongly disturbs the isomerization efficiency. However, this can be overcome by using a nonsymmetrical substitution pattern or by combination with donor groups, rendering the resulting photoswitches attractive candidates for the construction of remote-controlled functional systems.
NASA Astrophysics Data System (ADS)
Skobelev, V. V.
2017-06-01
Following our previous work, additional arguments are presented that in superstrong magnetic fields B ≫ (Zα)2 B 0, B 0 = m 2 c 3/ eħ ≈ 4.41 × 1013 G, the Dirac equation and the Schrödinger equation for an electron in the nucleus field following from it become spatially one-dimensional with the only z coordinate along the magnetic field, "Dirac" spinors become two-component, while the 2 × 2 matrices operate in the {0; 3} subspace. Based on the obtained solution of the Dirac equation and the known solution of the "onedimensional" Schrödinger equation by ordinary QED methods extrapolated to the {0; 3} subspace, the probability of photon emission by a "one-dimensional" hydrogen-like atom is calculated, which, for example, for the Lyman-alpha line differs almost twice from the probability in the "three-dimensional" case. Similarly, despite the coincidence of nonrelativistic energy levels, the calculated relativistic corrections of the order of (Zα)4 substantially differ from corrections in the absence of a magnetic field. A conclusion is made that, by analyzing the hydrogen emission spectrum and emission spectra at all, we can judge in principle about the presence or absence of superstrong magnetic fields in the vicinity of magnetars (neutron stars and probably brown dwarfs). Possible prospects of applying the proposed method for calculations of multielectron atoms are pointed out and the possibility of a more reliable determination of the presence of superstrong magnetic fields in magnetars by this method is considered.
Effect of Different Energy Levels of Microwave on Disinfection of Dental Stone Casts
Robati Anaraki, Mahmood; Lotfipour, Farzaneh; Moslehifard, Elnaz; Momtaheni, Ali; Sigari, Pooyan
2013-01-01
Background and aims Current chemical methods may not efficiently disinfect dental stone casts. The aim of this study was to investigate if microwave irradiation is effective for disinfection of stone casts. Materials and methods In this laboratory study, three groups (n = 162) of prepared spherical stone beads as carriers with a diameter of 10 mm were inoculated by separately soaking in three broth culture media, each containing a study microorganism—Pseudomonas aeruginosa, Staphylococcus aureus or Candida albicans. Six inoculated carriers were used for every test, including irradiation in a household microwave oven at 300, 450, 600 or 900 W energy level, or soaking in 0.03%, 0.06%, 0.12%, 0.25% or 0.50% concentration of sodium hypochlorite solution, at 1, 2, or 3-minute test times. Positive and negative control groups were considered for each test. All treated carriers were then individually transferred to nutrient broth culture medium and one milliliter from each tube was cultured in nutrient agar media over night. Colony forming unit per milliliter (CFU/mL) was counted, and multi-factor ANOVA was used to analyze data (α = 0.05). Results Microwave irradiation at 600 W resulted in high-level disinfection in 3 minutes. Immersion of the stone casts in hypochlorite solution at 0.06% concentration resulted in disinfection after 2 minutes. Conclusion According to the results, high level disinfection of the stone casts can be achieved by microwave irradiation at 600 W in 3 minutes, similar to a validated chemical method. PMID:24082984
New perspective on formation energies and energy levels of point defects in non-metals
NASA Astrophysics Data System (ADS)
Zhu, Hong; Rinke, Patrick; Scheffler, Matthias; Ramprasad, Rampi
2012-02-01
We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in non-metals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid-functionals. The applicability of this paradigm is demonstrated for point defects in several insulators, including Si, Ge, ZrO2 and ZnO
Wang, Z H; Zheng, Q; Wang, Xiaoguang; Li, Yong
2016-03-02
We study the energy-level crossing behavior in a two-dimensional quantum well with the Rashba and Dresselhaus spin-orbit couplings (SOCs). By mapping the SOC Hamiltonian onto an anisotropic Rabi model, we obtain the approximate ground state and its quantum Fisher information (QFI) via performing a unitary transformation. We find that the energy-level crossing can occur in the quantum well system within the available parameters rather than in cavity and circuit quantum eletrodynamics systems. Furthermore, the influence of two kinds of SOCs on the QFI is investigated and an intuitive explanation from the viewpoint of the stationary perturbation theory is given.
Khordad, R. Bahramiyan, H.
2014-03-28
In this paper, optical phonon modes are studied within the framework of dielectric continuum approach for parallelogram and triangular quantum wires, including the derivation of the electron-phonon interaction Hamiltonian and a discussion on the effects of this interaction on the electronic energy levels. The polaronic energy shift is calculated for both ground-state and excited-state electron energy levels by applying the perturbative approach. The effects of the electron-phonon interaction on the expectation value of r{sup 2} and diamagnetic susceptibility for both quantum wires are discussed.
Energy-level shifts and the decay rate of an atom in the presence of a conducting wedge
NASA Astrophysics Data System (ADS)
Mohammadi, Zahra; Kheirandish, Fardin
2015-12-01
In the present article explicit expressions for the decay rate and energy-level shifts of an atom in the presence of an ideal conducting wedge, two parallel plates, and a half sheet are obtained in the framework of the canonical quantization approach. The angular and radial dependences of the decay rate for different atomic polarizations of an excited atom and also of the energy-level shifts are depicted and discussed. The consistency of the present approach in some limiting cases is investigated by comparing the relevant results obtained here to the previously reported results.
Helander, M. G.; Wang, Z. B.; Lu, Z. H.
2011-10-31
The energy-level alignment at metal/organic interfaces has traditionally been studied using ultraviolet photoelectron spectroscopy (UPS) in ultra-high vacuum (UHV). However, since most devices are fabricated in high vacuum (HV), these studies do not accurately reflect the interfaces in real devices. We demonstrate, using UPS measurements of samples prepared in HV and UHV and current-voltage measurements of devices prepared in HV, that the small amounts of residual gases that are adsorbed on the surface of clean Cu, Ag, and Au (i.e., the noble metals) in HV can significantly alter the energy-level alignment at metal/organic interfaces.
NASA Astrophysics Data System (ADS)
Barseghyan, M. G.
2016-11-01
The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.
Wang, Z. H.; Zheng, Q.; Wang, Xiaoguang; Li, Yong
2016-01-01
We study the energy-level crossing behavior in a two-dimensional quantum well with the Rashba and Dresselhaus spin-orbit couplings (SOCs). By mapping the SOC Hamiltonian onto an anisotropic Rabi model, we obtain the approximate ground state and its quantum Fisher information (QFI) via performing a unitary transformation. We find that the energy-level crossing can occur in the quantum well system within the available parameters rather than in cavity and circuit quantum eletrodynamics systems. Furthermore, the influence of two kinds of SOCs on the QFI is investigated and an intuitive explanation from the viewpoint of the stationary perturbation theory is given. PMID:26931762
Kim, Ji-Hoon; Hong, Jong-Am; Kwon, Dae-Gyeon; Seo, Jaewon; Park, Yongsup
2014-04-21
Using ultraviolet photoelectron spectroscopy (UPS), we have measured the energy level offset at the planar interface between poly(3-hexylthiophene) (P3HT) and C{sub 61}-butyric acid methylester (PCBM). Gradual deposition of PCBM onto spin-coated P3HT in high vacuum was made possible by using electrospray vacuum deposition (EVD). The UPS measurement of EVD-prepared planar interface resulted in the energy level offset of 0.91 eV between P3HT HOMO and PCBM LUMO, which is considered as the upper limit of V{sub oc} of the organic photovoltaic cells.
Energy Efficient Cluster Based Scheduling Scheme for Wireless Sensor Networks.
Janani, E Srie Vidhya; Kumar, P Ganesh
2015-01-01
The energy utilization of sensor nodes in large scale wireless sensor network points out the crucial need for scalable and energy efficient clustering protocols. Since sensor nodes usually operate on batteries, the maximum utility of network is greatly dependent on ideal usage of energy leftover in these sensor nodes. In this paper, we propose an Energy Efficient Cluster Based Scheduling Scheme for wireless sensor networks that balances the sensor network lifetime and energy efficiency. In the first phase of our proposed scheme, cluster topology is discovered and cluster head is chosen based on remaining energy level. The cluster head monitors the network energy threshold value to identify the energy drain rate of all its cluster members. In the second phase, scheduling algorithm is presented to allocate time slots to cluster member data packets. Here congestion occurrence is totally avoided. In the third phase, energy consumption model is proposed to maintain maximum residual energy level across the network. Moreover, we also propose a new packet format which is given to all cluster member nodes. The simulation results prove that the proposed scheme greatly contributes to maximum network lifetime, high energy, reduced overhead, and maximum delivery ratio.
ERIC Educational Resources Information Center
Wheeler, Mary L.
1994-01-01
Discusses the study of identification codes and check-digit schemes as a way to show students a practical application of mathematics and introduce them to coding theory. Examples include postal service money orders, parcel tracking numbers, ISBN codes, bank identification numbers, and UPC codes. (MKR)
NASA Astrophysics Data System (ADS)
Nave, Gillian
We propose to measure wavelengths, energy levels, and hyperfine structure parameters of Ni II, Mn II, Sc II and other singly-ionized iron-group elements, covering the wavelength range 80 nm to 5500 nm. We shall use archival data from spectrometers at NIST and Kitt Peak National Observatory for spectra above 140 nm. Additional experimental observations will be taken if needed using Fourier transform spectrometers at NIST. Spectra will be taken using our normal incidence grating spectrograph to provide better sensitivity than the FT spectra and to extend the wavelength range down to 80 nm. We aim to produce a comprehensive description of the spectra of all singly-ionized iron- group elements. The wavelength uncertainty of the strong lines will be better than 1 part in 10^7. For most singly-ionized iron-group elements available laboratory data have uncertainties an order of magnitude larger than astronomical observations over wide spectra ranges. Some of these laboratory measurements date back to the 1960's. Since then, Fourier transform spectroscopy has made significant progress in improving the accuracy and quantity of data in the UV-vis-IR region, but high quality Fourier transform spectra are still needed for Mn II, Ni II and Sc II. Fourier transform spectroscopy has low sensitivity in the VUV region and is limited to wavelengths above 140 nm. Spectra measured with high-resolution grating spectrographs are needed in this region in order to obtain laboratory data of comparable quality to the STIS and COS spectrographs on the Hubble Space Telescope. Currently, such data exist only for Fe II and Cr II. Lines of Sc II, V II, and Mn II show hyperfine structure, but hyperfine structure parameters have been measured for relatively few lines of these elements. Significant errors can occur if hyperfine structure is neglected when abundances are determined from stellar spectra. Measurements of hyperfine structure parameters will be made using Fourier transform spectroscopy
NASA Astrophysics Data System (ADS)
Donkoh, A.; Kese, A. G.
1987-12-01
A 2×2 factorial experiment was conducted to determine the performance and certain physiological parameters of 200 day-old chicks fed diets containing either 2600 or 3000 kcal metabolizable energy (ME) per kilogram for a period of 28 days under conditions of brooding with or without supplemental heat in a hot humid tropical area. The results indicated that within each dietary energy level, there was no significant difference in growth rates of chicks brooded with or without supplemental heat, however, the high energy diet significantly (P<0.01) promoted greater weight gains than the low energy diet. Brooding chicks with supplemental heat and with the high energy diet, decreased feed intake and improved feed conversion efficiency. Chicks brooded without supplemental heat consumed significantly (P<0.01) less water than those brooded with heat, irrespective of the dietary energy level. Mortality and blood glucose levels were not affected by the heat and dietary energy treatments. Thyroid weight expressed as percentage of body weight, haemoglobin and hematocrit values were significantly (P<0.01) higher for chicks brooded without supplemental heat. On the other hand, dietary energy levels did not exert any effect on these physiological parameters. No significant heat and dietary energy level interaction effects were noted on all the parameters considered under this trial.
Dependence of energy levels and optical transitions on layer thicknesses in InSe/GaSe superlattices
NASA Astrophysics Data System (ADS)
Erkoç, Şakir; Katırcıoğlu, Şenay
1998-01-01
We have investigated the dependence of energy levels and optical transition matrix elements in InSe/GaSe superlattices on well and/or barrier widths. Self-consistent-field calculations have been performed within the effective-mass theory approximation.
``EL2'' revisited: Observation of metastable and stable energy levels of EL2 in semi-insulating GaAs
NASA Astrophysics Data System (ADS)
Kabiraj, D.; Ghosh, Subhasis
2005-12-01
By using a combination of detailed experimental studies, we identify the metastable and stable energy levels of EL2 in semi-insulating GaAs. These results are discussed in light of the recently proposed models for EL2 in GaAs.
NASA Astrophysics Data System (ADS)
Kramida, A. E.
2010-11-01
For more than 50 years, Charlotte Moore's compilation of atomic energy levels and its subsequent revisions have been the standard source of reference data for the spectra of hydrogen and its isotopes. In those publications, theoretical data based on quantum-electrodynamic calculations have been given. This reflects the fact that the theory of the hydrogen spectrum has been perfected to an extent far exceeding the capabilities of the best measurements. However, rapid advances in the techniques of laser spectroscopy and optical frequency metrology have recently put experiments on a par with theory in terms of precision. This calls for construction of new comprehensive data sets for H, D, and T that summarize the latest experimental work and can be directly compared with the modern theoretical reference data. The present work compiles several tens of recent measurements of the hydrogen, deuterium, and tritium fine and hyperfine structure intervals and presents sets of energy levels and Ritz wavelengths derived from those measurements. Data exist for the fine structure of energy levels of hydrogen and deuterium up to principal quantum number n = 12. For higher lying levels, there are many observed lines with unresolved fine structure. From those observations, level centers (centers of the fine structure) are derived by a least-squares optimization, and Ritz wavelengths of series with upper levels up to n = 40 are obtained. For tritium, the n = 2 and 3 energy level intervals are derived from experimental observations.
USDA-ARS?s Scientific Manuscript database
The objective of this study was to determine the growth, feed intake, and feed efficiency of pre-bred dairy heifers with different predicted genomic residual feed intakes as lactating cows (RFI), and offered diets with different energy levels. Pre-bred heifers (128, ages 4-9 months) were blocked by ...
Hybridization schemes for clusters
NASA Astrophysics Data System (ADS)
Wales, David J.
The concept of an optimum hybridization scheme for cluster compounds is developed with particular reference to electron counting. The prediction of electron counts for clusters and the interpretation of the bonding is shown to depend critically upon the presumed hybridization pattern of the cluster vertex atoms. This fact has not been properly appreciated in previous work, particularly in applications of Stone's tensor surface harmonic (TSH) theory, but is found to be a useful tool when dealt with directly. A quantitative definition is suggested for the optimum cluster hybridization pattern based directly upon the ease of interpretation of the molecular orbitals, and results are given for a range of species. The relationship of this scheme to the detailed cluster geometry is described using Löwdin's partitioned perturbation theory, and the success and range of application of TSH theory are discussed.
Scalable Nonlinear Compact Schemes
Ghosh, Debojyoti; Constantinescu, Emil M.; Brown, Jed
2014-04-01
In this work, we focus on compact schemes resulting in tridiagonal systems of equations, specifically the fifth-order CRWENO scheme. We propose a scalable implementation of the nonlinear compact schemes by implementing a parallel tridiagonal solver based on the partitioning/substructuring approach. We use an iterative solver for the reduced system of equations; however, we solve this system to machine zero accuracy to ensure that no parallelization errors are introduced. It is possible to achieve machine-zero convergence with few iterations because of the diagonal dominance of the system. The number of iterations is specified a priori instead of a norm-based exit criterion, and collective communications are avoided. The overall algorithm thus involves only point-to-point communication between neighboring processors. Our implementation of the tridiagonal solver differs from and avoids the drawbacks of past efforts in the following ways: it introduces no parallelization-related approximations (multiprocessor solutions are exactly identical to uniprocessor ones), it involves minimal communication, the mathematical complexity is similar to that of the Thomas algorithm on a single processor, and it does not require any communication and computation scheduling.
NASA Technical Reports Server (NTRS)
Schlosser, H.
1981-01-01
The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.
Massive momentum-subtraction scheme
NASA Astrophysics Data System (ADS)
Boyle, Peter; Del Debbio, Luigi; Khamseh, Ava
2017-03-01
A new renormalization scheme is defined for fermion bilinears in QCD at nonvanishing quark masses. This new scheme, denoted RI/mSMOM, preserves the benefits of the nonexceptional momenta introduced in the RI/SMOM scheme and allows a definition of renormalized composite fields away from the chiral limit. Some properties of the scheme are investigated by performing explicit one-loop computation in dimensional regularization.
Yasas, F M
1977-01-01
In response to a United Nations resolution, the Mobile Training Scheme (MTS) was set up to provide training to the trainers of national cadres engaged in frontline and supervisory tasks in social welfare and rural development. The training is innovative in its being based on an analysis of field realities. The MTS team consisted of a leader, an expert on teaching methods and materials, and an expert on action research and evaluation. The country's trainers from different departments were sent to villages to work for a short period and to report their problems in fulfilling their roles. From these grass roots experiences, they made an analysis of the job, determining what knowledge, attitude and skills it required. Analysis of daily incidents and problems were used to produce indigenous teaching materials drawn from actual field practice. How to consider the problems encountered through government structures for policy making and decisions was also learned. Tasks of the students were to identify the skills needed for role performance by job analysis, daily diaries and project histories; to analyze the particular community by village profiles; to produce indigenous teaching materials; and to practice the role skills by actual role performance. The MTS scheme was tried in Nepal in 1974-75; 3 training programs trained 25 trainers and 51 frontline workers; indigenous teaching materials were created; technical papers written; and consultations were provided. In Afghanistan the scheme was used in 1975-76; 45 participants completed the training; seminars were held; and an ongoing Council was created. It is hoped that the training program will be expanded to other countries.
NASA Astrophysics Data System (ADS)
Arazi, B.; Hsieh, J.
1985-04-01
The parity check matrix of an (n, k, t) linear error-correcting code provides a unique mapping between binary vectors of length n, whose Hamming weight does not exceed t, and binary vectors of length (n-k) which are the syndrome obtained by multiplying the vector of length n by the parity check matrix. This enables the 'compression' of binary vectors having a limited Hamming weight. It is shown in the paper how this principle can be applied in ARQ schemes, where, upon detection of an error in a received message, further retransmitted messages can be made shorter from one retransmission to the next.
Foglietta, J.H.
1999-07-01
A new LNG cycle has been developed for base load liquefaction facilities. This new design offers a different technical and economical solution comparing in efficiency with the classical technologies. The new LNG scheme could offer attractive business opportunities to oil and gas companies that are trying to find paths to monetize gas sources more effectively; particularly for remote or offshore locations where smaller scale LNG facilities might be applicable. This design offers also an alternative route to classic LNG projects, as well as alternative fuel sources. Conceived to offer simplicity and access to industry standard equipment, This design is a hybrid result of combining a standard refrigeration system and turboexpander technology.
NASA Astrophysics Data System (ADS)
Yu, Hua-Gen; Ndengue, Steve; Li, Jun; Dawes, Richard; Guo, Hua
2015-08-01
Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.
Yu, Hua-Gen; Ndengue, Steve; Li, Jun; Dawes, Richard; Guo, Hua
2015-08-28
Accurate vibrational energy levels of the simplest Criegee intermediate (CH2OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.
Density and energy level of a deep-level Mg acceptor in 4H-SiC
NASA Astrophysics Data System (ADS)
Matsuura, Hideharu; Morine, Tatsuya; Nagamachi, Shinji
2015-01-01
Reliably determining the densities and energy levels of deep-level dominant acceptors in heavily doped wide-band-gap semiconductors has been a topic of recent discussion. In these discussions, the focus is on both Hall scattering factors for holes and distribution functions for acceptors. Mg acceptor levels in 4H-SiC seem to be deep, and so here the electrical properties of Mg-implanted 4H-SiC layers are studied by measuring Hall effects. The obtained Hall scattering factors are not reliable because they drop to less than 0.5 at high measurement temperatures. Moreover, the Fermi-Dirac distribution function is unsuitable for examining Mg acceptors because the obtained acceptor density is much higher than the concentration of implanted Mg atoms. However, by using a distribution function that includes the influence of the excited states of a deep-level acceptor, the density and energy level of Mg acceptors can be reliably determined.
Santana, Juan A.; Ishikawa, Yasuyuki; Träbert, Elmar
2014-01-15
Ni- to Kr-like Pt ions have been studied by relativistic multi-reference Møller–Plesset many-body perturbation theory calculations. Energy levels and lifetimes of low-lying excited states within the n=4 complex are reported for each ion. Wavelengths and transition probabilities for the strongest electric-dipole transitions are compared with available experimental data. Synthetic radiative spectra are shown for various wavelength regions.
Song, Yakun; Lv, Songtao; Liu, Xicheng; Li, Xianggao; Wang, Shirong; Wei, Huiyun; Li, Dongmei; Xiao, Yin; Meng, Qingbo
2014-12-14
Two TPB-based HTMs were synthesized and their energy levels were tuned to match with perovskite by introducing electron-donating groups asymmetrically. The TPBC based doping-free perovskite solar cell afforded an impressive PCE of 13.10% under AM 1.5G illumination, which is the first case of an effective device with TPB-based doping-free HTMs.
Raucci-Neto, Walter; Chinelatti, Michelle Alexandra; Palma-Dibb, Regina Guenka
2008-12-01
In this study we evaluated the ablation rate of superficial and deep dentin irradiated with different Er:YAG laser energy levels, and observed the micromorphological aspects of the lased substrates with a scanning electron microscope (SEM). Little is known about the effect of Er:YAG laser irradiation on different dentin depths. Sixty molar crowns were bisected, providing 120 specimens, which were randomly assigned into two groups (superficial or deep dentin), and later into five subgroups (160, 200, 260, 300, or 360 mJ). Initial masses of the specimens were obtained. After laser irradiation, the final masses were obtained and mass losses were calculated followed by the preparation of specimens for SEM examination. Mass-loss values were subjected to two-way ANOVA and Fisher's least significant difference multiple-comparison tests (p > 0.05). There was no difference between superficial and deep dentin. A significant and gradual increase in the mass-loss values was reached when energies were raised, regardless of the dentin depth. The energy level of 360 mJ showed the highest values and was statistically significantly different from the other energy levels. The SEM images showed that deep dentin was more selectively ablated, especially intertubular dentin, promoting tubule protrusion. At 360 mJ the micromorphological features were similar for both dentin depths. The ablation rate did not depend on the depth of the dentin, and an energy level lower than 360 mJ is recommended to ablate both superficial and deep dentin effectively without causing tissue damage.
Bhargav, Hemant; Srinivasan, TM; Bista, Suman; Mooventhan, A; Suresh, Vandana; Hankey, Alex; Nagendra, HR
2017-01-01
Background: Mobile phones induce radio frequency electromagnetic field (RF-EMF) which has been found to affect subtle energy levels of adults through Electrophotonic Imaging (EPI) technique in a previous pilot study. Materials and Methods: We enrolled 61 healthy right-handed healthy teenagers (22 males and 39 females) in the age range of 17.40 ± 0.24 years from educational institutes in Bengaluru. Subjects were randomly divided into two groups: (1) (mobile phone in ON mode [MPON] at right ear) and (2) mobile phone in OFF mode (MPOF). Subtle energy levels of various organs of the subjects were measured using gas discharge visualization Camera Pro device, in double-blind conditions, at two points of time: (1) baseline and (2) after 15 min of MPON/MPOF exposure. As the data were found normally distributed, paired and independent samples t-test were applied to perform within and between group comparisons, respectively. Results: The subtle energy levels were significantly reduced after RF-EMF exposure in MPON group as compared to MPOF group for following areas: (a) Pancreas (P = 0.001), (b) thyroid gland (P = 0.002), (c) cerebral cortex (P < 0.01), (d) cerebral vessels (P < 0.05), (e) hypophysis (P = 0.013), (f) left ear and left eye (P < 0.01), (g) liver (P < 0.05), (h) right kidney (P < 0.05), (i) spleen (P < 0.04), and (j) immune system (P < 0.02). Conclusion: Fifteen minutes of RF-EMF exposure exerted quantifiable effects on subtle energy levels of endocrine glands, nervous system, liver, kidney, spleen, and immune system of healthy teenagers. Future studies should try to correlate these findings with respective biochemical markers and standard radio-imaging techniques. PMID:28149063
Bhargav, Hemant; Srinivasan, T M; Bista, Suman; Mooventhan, A; Suresh, Vandana; Hankey, Alex; Nagendra, H R
2017-01-01
Mobile phones induce radio frequency electromagnetic field (RF-EMF) which has been found to affect subtle energy levels of adults through Electrophotonic Imaging (EPI) technique in a previous pilot study. We enrolled 61 healthy right-handed healthy teenagers (22 males and 39 females) in the age range of 17.40 ± 0.24 years from educational institutes in Bengaluru. Subjects were randomly divided into two groups: (1) (mobile phone in ON mode [MPON] at right ear) and (2) mobile phone in OFF mode (MPOF). Subtle energy levels of various organs of the subjects were measured using gas discharge visualization Camera Pro device, in double-blind conditions, at two points of time: (1) baseline and (2) after 15 min of MPON/MPOF exposure. As the data were found normally distributed, paired and independent samples t-test were applied to perform within and between group comparisons, respectively. The subtle energy levels were significantly reduced after RF-EMF exposure in MPON group as compared to MPOF group for following areas: (a) Pancreas (P = 0.001), (b) thyroid gland (P = 0.002), (c) cerebral cortex (P < 0.01), (d) cerebral vessels (P < 0.05), (e) hypophysis (P = 0.013), (f) left ear and left eye (P < 0.01), (g) liver (P < 0.05), (h) right kidney (P < 0.05), (i) spleen (P < 0.04), and (j) immune system (P < 0.02). Fifteen minutes of RF-EMF exposure exerted quantifiable effects on subtle energy levels of endocrine glands, nervous system, liver, kidney, spleen, and immune system of healthy teenagers. Future studies should try to correlate these findings with respective biochemical markers and standard radio-imaging techniques.
Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2.
Koput, Jacek
2016-10-05
The accurate ground-state potential energy surface of silicon dicarbide, SiC2 , has been determined from ab initio calculations using the coupled-cluster approach. Results obtained with the conventional and explicitly correlated coupled-cluster methods were compared. The core-electron correlation, higher-order valence-electron correlation, and scalar relativistic effects were taken into account. The potential energy barrier to the linear SiCC configuration was predicted to be 1782 cm(-1) . The vibration-rotation energy levels of the SiC2 , (29) SiC2 , (30) SiC2 , and SiC(13) C isotopologues were calculated using a variational method. The experimental vibration-rotation energy levels of the main isotopologue were reproduced to high accuracy. In particular, the experimental energy levels of the highly anharmonic vibrational ν3 mode of SiC2 were reproduced to within 6.7 cm(-1) , up to as high as the v3 = 16 state. © 2016 Wiley Periodicals, Inc.
Timpel, Melanie; Nardi, Marco V; Ligorio, Giovanni; Wegner, Berthold; Pätzel, Michael; Kobin, Björn; Hecht, Stefan; Koch, Norbert
2015-06-10
We used aromatic phosphonates with substituted phenyl rings with different molecular dipole moments to form self-assembled monolayers (SAMs) on the Zn-terminated ZnO(0001) surface in order to engineer the energy-level alignment at hybrid inorganic/organic semiconductor interfaces, with an oligophenylene as organic component. The work function of ZnO was tuned over a wide range of more than 1.7 eV by different SAMs. The difference in the morphology and polarity of the SAM-modified ZnO surfaces led to different oligophenylene orientation, which resulted in an orientation-dependent ionization energy that varied by 0.7 eV. The interplay of SAM-induced work function modification and oligophenylene orientation changes allowed tuning of the offsets between the molecular frontier energy levels and the semiconductor band edges over a wide range. Our results demonstrate the versatile use of appropriate SAMs to tune the energy levels of ZnO-based hybrid semiconductor heterojunctions, which is important to optimize its function, e.g., targeting either interfacial energy- or charge-transfer.
NASA Astrophysics Data System (ADS)
Stähler, Julia; Rinke, Patrick
2017-03-01
Hybrid systems of organic and inorganic semiconductors are a promising route for the development of novel opto-electronic and light-harvesting devices. A key ingredient for achieving a superior functionality by means of a hybrid system is the right relative position of energy levels at the interfaces of the two material classes. In this Perspective, we address the sensitivity of the potential energy landscape at various ZnO surfaces, a key ingredient for interfacial energy level alignment, by combining one- and two-photon photoelectron spectroscopy with density-functional theory calculations (DFT). We show that even very large work function changes (>2.5 eV) do not necessarily have to be accompanied by surface band bending in ZnO. Band bending - if it does occur - may be localized to few Å or extend over hundreds of nanometers with very different results for the surface work function and energy level alignment. Managing the delicate balance of different interface manipulation mechanisms in organic-inorganic hybrid systems will be a major challenge towards future applications.
Harwell, J R; Baikie, T K; Baikie, I D; Payne, J L; Ni, C; Irvine, J T S; Turnbull, G A; Samuel, I D W
2016-07-20
The field of organo-lead halide perovskite solar cells has been rapidly growing since their discovery in 2009. State of the art devices are now achieving efficiencies comparable to much older technologies like silicon, while utilising simple manufacturing processes and starting materials. A key parameter to consider when optimising solar cell devices or when designing new materials is the position and effects of the energy levels in the materials. We present here a comprehensive study of the energy levels present in a common structure of perovskite solar cell using an advanced macroscopic Kelvin probe and UV air photoemission setup. By constructing a detailed map of the energy levels in the system we are able to predict the importance of each layer to the open circuit voltage of the solar cell, which we then back up through measurements of the surface photovoltage of the cell under white illumination. Our results demonstrate the effectiveness of air photoemission and Kelvin probe contact potential difference measurements as a method of identifying the factors contributing to the open circuit voltage in a solar cell, as well as being an excellent way of probing the physics of new materials.
NASA Astrophysics Data System (ADS)
Tu, H.-Yu.; Tasneem, Sarah
Most of modern microprocessors employ on—chip cache memories to meet the memory bandwidth demand. These caches are now occupying a greater real es tate of chip area. Also, continuous down scaling of transistors increases the possi bility of defects in the cache area which already starts to occupies more than 50% of chip area. For this reason, various techniques have been proposed to tolerate defects in cache blocks. These techniques can be classified into three different cat egories, namely, cache line disabling, replacement with spare block, and decoder reconfiguration without spare blocks. This chapter examines each of those fault tol erant techniques with a fixed typical size and organization of L1 cache, through extended simulation using SPEC2000 benchmark on individual techniques. The de sign and characteristics of each technique are summarized with a view to evaluate the scheme. We then present our simulation results and comparative study of the three different methods.
On Some Numerical Dissipation Schemes
NASA Technical Reports Server (NTRS)
Swanson, R. C.; Radespiel, R.; Turkel, E.
1998-01-01
Several schemes for introducing an artificial dissipation into a central difference approximation to the Euler and Navier Stokes equations are considered. The focus of the paper is on the convective upwind and split pressure (CUSP) scheme, which is designed to support single interior point discrete shock waves. This scheme is analyzed and compared in detail with scalar dissipation and matrix dissipation (MATD) schemes. Resolution capability is determined by solving subsonic, transonic, and hypersonic flow problems. A finite-volume discretization and a multistage time-stepping scheme with multigrid are used to compute solutions to the flow equations. Numerical solutions are also compared with either theoretical solutions or experimental data. For transonic airfoil flows the best accuracy on coarse meshes for aerodynamic coefficients is obtained with a simple MATD scheme. The coarse-grid accuracy for the original CUSP scheme is improved by modifying the limiter function used with the scheme, giving comparable accuracy to that obtained with the MATD scheme. The modifications reduce the background dissipation and provide control over the regions where the scheme can become first order.
Ion distributions in RC at different energy levels retrieved from TWINS ENA images by voxel CT tech
NASA Astrophysics Data System (ADS)
Ma, S. Y.; McComas, David; Xu, Liang; Goldstein, Jerry; Yan, Wei-Nan
2012-07-01
Distributions of energetic ions in the RC regions in different energy levels are retrieved by using 3-D voxel CT inversion method from ENA measurements onboard TWINS constellation during the main phase of a moderate geomagnetic storm. It is assumed that the ion flux distribution in the RC is anisotropic in regard to pitch angle which complies with the adiabatic invariance of the magnetic moment as ion moving in the dipole magnetic mirror field. A semi-empirical model of the RC ion distribution in the magnetic equator is quoted to form the ion flux distribution shape at off-equatorial latitudes by mapping. For the concerned time interval, the two satellites of the TWINS flying in double Molnia orbits were located in nearly the same meridian plane at vantage points widely separated in magnetic local time, and both more than 5 RE geocentric distance from the Earth. The ENA data used in this study are differential fluxes averaged over 12 sweeps (corresponding to an interval of 16 min.) at different energy levels ranging from about 1 to 100 keV. The retrieved ion distributions show that in total the main part of the RC is located in the region with L value larger than 4, tending to increase at larger L. It reveals that there are two distinct dominant energy bands at which the ion fluxes are significantly larger magnitude than at other energy levels, one is at lower level around 2 keV and the other at higher level of 30-100 keV. Furthermore, it is very interesting that the peak fluxes of the RC ions at the two energy bands occurred in different magnetic local time, low energy ions appear preferentially in after midnight, while the higher energy ions mainly distributed around midnight and pre-midnight. This new profile is worthy of further study and needs to be demonstrated by more cases.
NASA Astrophysics Data System (ADS)
Adkins, Gregory S.; Tran, Lam M.; Wang, Ruihan
2016-05-01
Ongoing improvements in the measurement of positronium transition intervals motivate the calculation of the O (m α7) corrections to these intervals. In this work we focus on corrections to the spin-singlet parapositronium energies involving virtual annihilation to two photons in an intermediate state. We have evaluated all contributions to the positronium S -state energy levels that can be written as the product of a one-loop correction on one side of the annihilation event and another one-loop correction on the other side. These effects contribute Δ E =-0.561971 (25 ) m α7/π3 to the parapositronium ground-state energy.
Ríos-Rincón, F. G.; Estrada-Angulo, A.; Plascencia, A.; López-Soto, M. A.; Castro-Pérez, B. I.; Portillo-Loera, J. J.; Robles-Estrada, J. C.; Calderón-Cortes, J. F.; Dávila-Ramos, H.
2014-01-01
Forty-eight Pelibuey×Katahdin male intact lambs (23.87±2.84 kg) were used in an 84-d feeding trial, with six pens per treatment in a 2×2 factorial design arrangement. The aim of the study was to evaluate the interaction of two dietary energy levels (3.05 and 2.83 Mcal/kg ME) and two dietary protein levels (17.5% and 14.5%) on growth performance, dietary energetics and carcass traits. The dietary treatments used were: i) High protein-high energy (HP-HE); ii) High protein-low energy (HP-LE); iii) Low protein-high energy (LP-HE), and iv) Low protein-low energy (LP-LE). With a high-energy level, dry matter intake (DMI) values were 6.1% lower in the low-protein diets, while with low-energy, the DMI values did not differ between the dietary protein levels. Energy levels did not influence the final weight and average daily gain (ADG), but resulted in lower DMI values and higher gain efficiencies. No effects of protein level were detected on growth performance. The observed dietary net energy (NE) ratio and observed DMI were closer than expected in all treatments and were not affected by the different treatments. There was an interaction (p<0.03) between energy and protein level for kidney-pelvic and heart fat (KPH), KPH was higher in lambs fed high energy and high protein diet but not in high energy and low protein diet. The KPH was increased (20.2%, p = 0.01) in high-energy diets, while fat thickness was increased (21.7%, p = 0.02) in high-protein diets. Therefore, it is concluded that dietary energy levels play a more important role in feed efficiency than protein levels in finishing lambs with a high-energy diet (>2.80 Mcal/kg ME). Providing a level of protein above 14.5% does not improves growth-performance, dietary energetics or carcass dressing percentage. PMID:25049926
Energy-level and optical properties of nitrogen doped TiO2: An experimental and theoretical study
NASA Astrophysics Data System (ADS)
González-Borrero, P. P.; Bernabé, H. S.; Astrath, N. G. C.; Bento, A. C.; Baesso, M. L.; Castro Meira, M. V.; de Almeida, J. S.; Ferreira da Silva, A.
2011-11-01
Photoacoustic spectroscopy was used to study nitrogen-doped titanium dioxide film. The energy positions of defect and impurity centre levels are reported. The energy levels were obtained using the excitation method and the mechanisms of the photoacoustic signal generation are discussed. The visible light absorption of the yellow film was explained considering electronic transitions between localized states within the band gap and the transitions from these states into the conduction band. Moreover, first principles calculations revealed that nitrogen doping and oxygen vacancies in titanium dioxide induce defect levels within the gap which account for the absorption in the visible light.
Sun Yan; Gou Bingcong; Chen Feng
2011-09-28
Energy levels, Auger branching ratios, and radiative rates of the core-excited states of B-like carbon are calculated by the saddle-point variation and saddle-point complex-rotation methods. Relativistic and mass polarization corrections are included using first-order perturbation theory. Calculated Auger channel energies and branching ratios are used to identify high-resolution Auger spectrum in the 300-keV C{sup +}{yields} CH{sub 4} collision experiment. It is found that Auger decay of these five-electron core-excited states gives significant contributions to Auger spectrum in the range of 238-280 eV.
Tsang, Sai-Wing; Chen, Song; So, Franky
2013-05-07
Using charge modulated electroabsorption spectroscopy (CMEAS), for the first time, the energy level alignment of a polymer:fullerene bulk heterojunction photovoltaic cell is directly measured. The charge-transfer excitons generated by the sub-bandgap optical pumping are coupled with the modulating electric field and introduce subtle changes in optical absorption in the sub-bandgap region. This minimum required energy for sub-bandgap charge genreation is defined as the effective bandgap. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Li, Sunsun; Ye, Long; Zhao, Wenchao; Zhang, Shaoqing; Mukherjee, Subhrangsu; Ade, Harald; Hou, Jianhui
2016-11-01
Fine energy-level modulations of small-molecule acceptors (SMAs) are realized via subtle chemical modifications on strong electron-withdrawing end-groups. The two new SMAs (IT-M and IT-DM) end-capped by methyl-modified dicycanovinylindan-1-one exhibit upshifted lowest unoccupied molecular orbital (LUMO) levels, and hence higher open-circuit voltages can be observed in the corresponding devices. Finally, a top power conversion efficiency of 12.05% is achieved. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Koput, Jacek
2015-06-30
The accurate ground-state potential energy function of imidogen, NH, has been determined from ab initio calculations using the multireference averaged coupled-pair functional (MR-ACPF) method in conjunction with the correlation-consistent core-valence basis sets up to octuple-zeta quality. The importance of several effects, including electron correlation beyond the MR-ACPF level of approximation, the scalar relativistic, adiabatic, and nonadiabatic corrections were discussed. Along with the large one-particle basis set, all of these effects were found to be crucial to attain "spectroscopic" accuracy of the theoretical predictions of vibration-rotation energy levels of NH.
Ioppolo, Francesco; Tattoli, Maria; Di Sante, Luca; Attanasi, Carmine; Venditto, Teresa; Servidio, Marila; Cacchio, Angelo; Santilli, Valter
2012-11-01
Extracorporeal shock-wave therapy (ESWT) represents a valid intervention in the treatment of people with supraspinatus calcifying tendinitis (SCT), but there is limited evidence for the useful range of ESWT doses. The aim of this study was to compare 2 different ranges of energy flux density in treatment of SCT with ESWT. This study was designed as a single-blind randomized clinical trial. This study was performed in a university hospital. Forty-six patients with SCT were randomly assigned to 2 groups that received different therapeutic energy doses of ESWT: (1) group A received ESWT at an energy level of 0.20 mJ/mm², and (2) group B received ESWT at an energy level of 0.10 mJ/mm². The treatment protocol consisted of 4 sessions performed once a week. The change in mean Constant Murley Scale (CMS) scores at 3 and 6 months was the primary endpoint. The change in the mean visual analog scale (VAS) scores from baseline to 3 and 6 months after the intervention and radiographic change in size of calcium deposits were evaluated as secondary endpoints. At 12 months, pain relief was assessed using a numeric rating scale. Significant clinical improvement based on mean CMS scores was observed after 6 months in group A (X=79.43, SD=10.33) compared with group B (X=57.91, SD=6.53). Likewise, after 6 months, a significant decrease in VAS scores was found in group A (X=2.09, SD=1.54) compared with group B (X=5.36, SD=0.78). Calcific deposits disappeared in the same percentage of patients in both groups. The small sample size and lack of a control group were limitations of the study. In ESWT for SCT, an energy level of 0.20 mJ/mm² appears to be more effective than an energy level of 0.10 mJ/mm² in pain relief and functional improvement.
NASA Astrophysics Data System (ADS)
Dubois, Jonathan; Lee, Donghwa; Kanai, Yosuke
2013-03-01
Charge separation of excitons in materials is one of the most important physical processes to utilize the solar energy in diverse devices including solar cells and photo-catalysts. Heterogeneous interfaces with the so-called type-II character are often employed to infer the interfacial charge transfer in this context. As a simple criterion for designing such an interface, the energy alignment of the quasi-particle states together with the exciton binding energy of electron-donating materials is often discussed in the literature. However, an accurate description of the effect of exciton binding at the interface has not been investigated extensively. Although density functional theory (DFT) is a powerful method to investigate various electronic properties of materials, incomplete description of many-body interactions can lead to an incorrect interpretation of the energy level alignment. While Many-Body Perturbation Theory and Quantum Monte Carlo are promising in this context, much more work is necessary to assess how well these methods perform in practice. In this talk, we will discuss our preliminary results using diffusion Quantum Monte Carlo to calculate the excited states and energy-level alignment at an Oligomer/Quantum-Dot interface - a system that is often discussed in context of solar energy conversion. This work is Prepared by LLNL under Contract DE-AC52-07NA27344.
Jin, Chengjun; Markussen, Troels; Thygesen, Kristian S.; Strange, Mikkel; Solomon, Gemma C.
2013-11-14
We study the effect of functional groups (CH{sub 3}*4, OCH{sub 3}, CH{sub 3}, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close to experiments, but does not improve on the relative ordering. We ascribe this to a too strong pinning of the molecular energy levels to the metal Fermi level by DFT which suppresses the variation in orbital energy with functional group.
Yao, Huifeng; Zhang, Hao; Ye, Long; Zhao, Wenchao; Zhang, Shaoqing; Hou, Jianhui
2016-02-17
Dialkylthio-substituted thienyl-benzodithiophene (BDT-DST) was designed and synthesized as a building block to modulate the molecular levels of the conjugated polymers, and three copolymers named PDST-BDD, PDST-TT and PDST-DPP were prepared and applied in polymer solar cells (PSCs). Theoretical calculations and electrochemical cyclic voltammetry (CV) measurement suggested that the dialkylthio group could decrease the molecular energy levels of the resulting polymers distinctly. The open-circuit voltage (VOC) of PSC devices based on PDST-BDD, PDST-TT, and PDST-DPP are as high as 1.0, 0.98, and 0.88 V, respectively, which are ∼0.15 V higher than those of the corresponding alky-substituted analogues. Moreover, the influence of the dialkylthio group on the absorption spectra, crystalline properties, hole mobilities, and blend morphologies of the polymers was also investigated. The results indicate that the dialkythio substitution is an effective method to modulate the molecular energy levels and that the BDT-DST unit has potential for constructing high-efficiency photovoltaic polymers.
NASA Astrophysics Data System (ADS)
Sinha, Sumona; Wang, C.-H.; Mukherjee, M.
2017-07-01
This paper addresses the impact of electrode contaminations on the interfacial energy level alignment, the molecular conformation, orientation and surface morphology deposited organic film at organic semiconductor/noble metal interfaces by varying of film thickness from sub-monolayer to multilayer, which currently draws significant attention with regard to its application in organic electronics. The UHV clean Ag and unclean Ag were employed as substrate whereas rubrene was used as an organic semiconducting material. The photoelectron spectroscopy (XPS and UPS) was engaged to investigate the evolution of interfacial energetics; polarization dependent near edge x-ray absorption fine structure spectroscopy (NEXAFS) was employed to understand the molecular conformation as well as orientation whereas atomic force microscopy (AFM) was used to investigate the surface morphologies of the films. The adventitious contamination layer was acted as a spacer layer between clean Ag substrate surface and rubrene molecular layer. As a consequence, hole injection barrier height, interface dipole as well as molecular-conformation, molecular-orientation and surface morphology of rubrene thin films were found to depend on the cleanliness of Ag substrate. The results have important inferences about the understanding of the impact of substrate contamination on the energy level alignment, the molecular conformation as well as orientation and surface morphology of deposited rubrene thin film at rubrene/Ag interfaces and are beneficial for the improvement of the device performance.
NASA Astrophysics Data System (ADS)
Oh, Eonseok; Park, Soohyung; Jeong, Junkyeong; Kang, Seong Jun; Lee, Hyunbok; Yi, Yeonjin
2017-01-01
Graphene is highly promising as an electrode for flexible optoelectronic devices due to its excellent conductivity and transparency. However, it is necessary to tailor its work function with a charge injection layer in order to obtain favorable energy level alignment for efficient charge injection. An adequate charge injection layer can only be chosen with the understanding of the interfacial electronic structure between a charge transport layer and an electrode. In this study, we investigated the energy level alignment of N,N‧-diphenyl-1,1‧-biphenyl-4,4‧-diamine (NPB)/hexaazatriphenylene hexacarbonitrile (HAT-CN)/graphene using in situ ultraviolet and X-ray photoelectron spectroscopy measurements. The effective work function of graphene was significantly increased by 0.94 eV by the HAT-CN hole injection layer (HIL) due to the interface dipole formation. In addition, the charge generation barrier (CGB) between NPB and HAT-CN, which plays a decisive role in charge injection efficiency with a charge generation HIL, was measured to be 0.66 eV. This CGB on graphene is the same as the CGBs on other electrodes, and smaller than that of the widely-used MoO3 HIL. Therefore, HAT-CN could be a promising HIL for efficient flexible organic light-emitting diodes with a graphene anode.
Chiba, Takayuki; Hoshi, Keigo; Pu, Yong-Jin; Takeda, Yuya; Hayashi, Yukihiro; Ohisa, Satoru; Kawata, So; Kido, Junji
2017-05-31
All inorganic perovskites quantum dots (PeQDs) have attracted much attention for used in thin film display applications and solid-state lighting applications, owing to their narrow band emission with high photoluminescence quantum yields (PLQYs), color tunability, and solution processability. Here, we fabricated low-driving-voltage and high-efficiency CsPbBr3 PeQDs light-emitting devices (PeQD-LEDs) using a PeQDs washing process with an ester solvent containing butyl acetate (AcOBu) to remove excess ligands from the PeQDs. The CsPbBr3 PeQDs film washed with AcOBu exhibited a PLQY of 42%, and a narrow PL emission with a full width at half-maximum of 19 nm. We also demonstrated energy level alignment of the PeQD-LED in order to achieve effective hole injection into PeQDs from the adjacent hole injection layer. The PeQD-LED with AcOBu-washed PeQDs exhibited a maximum power efficiency of 31.7 lm W(-1) and EQE of 8.73%. Control of the interfacial PeQDs through ligand removal and energy level alignment in the device structure are promising methods for obtaining high PLQYs in film state and high device efficiency.
NASA Astrophysics Data System (ADS)
Polyansky, Oleg L.; Ovsyannikov, Roman I.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yachmenev, Andrey; Yurchenko, Sergei N.; Zobov, Nikolai F.
2016-09-01
An ab initio potential energy surface (PES) for gas-phase ammonia NH3 has been computed using the methodology pioneered for water (Polyansky et al., 2013). Multireference configuration interaction calculations are performed at about 50 000 points using the aug-cc-pCVQZ and aug-cc-pCV5Z basis sets and basis set extrapolation. Relativistic and adiabatic surfaces are also computed. The points are fitted to a suitable analytical form, producing the most accurate ab initio PES for this molecule available. The rotation-vibration energy levels are computed using nuclear motion program TROVE in both linearised and curvilinear coordinates. Better convergence is obtained using curvilinear coordinates. Our results are used to assign the visible spectrum of 14NH3 recorded by Coy and Lehmann (1986). Rotation-vibration energy levels for the isotopologues NH2D, NHD2, ND3 and 15NH3 are also given. An ab initio value for the dissociation energy D0 of 14NH3 is also presented.
Saji, Pintu; Ganguli, Ashok K; Bhat, Mohsin A; Ingole, Pravin P
2016-04-18
The absolute electronic energy levels in silver indium sulfide (AIS) nanocrystals (NCs) with varying compositions and crystallographic phases have been determined by using cyclic voltammetry. Different crystallographic phases, that is, metastable cubic, orthorhombic, monoclinic, and a mixture of cubic and orthorhombic AIS NCs, were studied. The band gap values estimated from the cyclic voltammetry measurements match well with the band gap values calculated from the diffuse reflectance spectra measurements. The AIS nanostructures were found to show good electrocatalytic activity towards the hydrogen evolution reaction (HER). Our results clearly establish that the electronic and electrocatalytic properties of AIS NCs are strongly sensitive to the composition and crystal structure of AIS NCs. Monoclinic AIS was found to be the most active HER electrocatalyst, with electrocatalytic activity that is almost comparable to the MoS2 -based nanostructures reported in the literature, whereas cubic AIS was observed to be the least active of the studied crystallographic phases and compositions. In view of the HER activity and electronic band structure parameters observed herein, we hypothesize that the Fermi energy level of AIS NCs is an important factor that decides the electrocatalytic efficiency of these nanocomposites. The work presented herein, in addition to being the first of its kind regarding the composition and phase-dependence of electrochemical aspects of AIS NCs, also presents a simple solvothermal method for the synthesis of different crystallographic phases with various Ag/In molar ratios.
Chaotic communication scheme with multiplication
NASA Astrophysics Data System (ADS)
Bobreshov, A. M.; Karavaev, A. A.
2007-05-01
A new scheme of data transmission with nonlinear admixing is described, in which the two mutually inverse operations (multiplication and division) ensure multiplicative mixing of the informative and chaotic signals that provides a potentially higher degree of security. A special feature of the proposed scheme is the absence of limitations (related to the division by zero) imposed on the types of informative signals.
NASA Technical Reports Server (NTRS)
2004-01-01
[figure removed for brevity, see original site] Figure 1 [figure removed for brevity, see original site] Figure 2 Click for larger view
These two graphics are planning tools used by Mars Exploration Rover engineers to plot and scheme the perfect location to place the rock abrasion tool on the rock collection dubbed 'El Capitan' near Opportunity's landing site. 'El Capitan' is located within a larger outcrop nicknamed 'Opportunity Ledge.'
The rover visualization team from NASA Ames Research Center, Moffett Field, Calif., initiated the graphics by putting two panoramic camera images of the 'El Capitan' area into their three-dimensional model. The rock abrasion tool team from Honeybee Robotics then used the visualization tool to help target and orient their instrument on the safest and most scientifically interesting locations. The blue circle represents one of two current targets of interest, chosen because of its size, lack of dust, and most of all its distinct and intriguing geologic features. To see the second target location, see the image titled 'Plotting and Scheming.'
The rock abrasion tool is sensitive to the shape and texture of a rock, and must safely sit within the 'footprint' indicated by the blue circles. The rock area must be large enough to fit the contact sensor and grounding mechanism within the area of the outer blue circle, and the rock must be smooth enough to get an even grind within the abrasion area of the inner blue circle. If the rock abrasion tool were not grounded by its support mechanism or if the surface were uneven, it could 'run away' from its target. The rock abrasion tool is location on the rover's instrument deployment device, or arm.
Over the next few martian days, or sols, the rover team will use these and newer, similar graphics created with more recent, higher-resolution panoramic camera images and super-spectral data from the miniature thermal emission spectrometer. These data will be used to pick the best
NASA Technical Reports Server (NTRS)
Liou, Meng-Sing; Steffen, Christopher J., Jr.
1991-01-01
A new flux splitting scheme is proposed. The scheme is remarkably simple and yet its accuracy rivals and in some cases surpasses that of Roe's solver in the Euler and Navier-Stokes solutions performed in this study. The scheme is robust and converges as fast as the Roe splitting. An approximately defined cell-face advection Mach number is proposed using values from the two straddling cells via associated characteristic speeds. This interface Mach number is then used to determine the upwind extrapolation for the convective quantities. Accordingly, the name of the scheme is coined as Advection Upstream Splitting Method (AUSM). A new pressure splitting is introduced which is shown to behave successfully, yielding much smoother results than other existing pressure splittings. Of particular interest is the supersonic blunt body problem in which the Roe scheme gives anomalous solutions. The AUSM produces correct solutions without difficulty for a wide range of flow conditions as well as grids.
Yang, Jing; Yang, Lin; Wang, Yongchang; Zhai, Shuangshuang; Wang, Shenshen; Yang, Zhipeng; Wang, Wence
2017-02-01
The present study was conducted to evaluate the effects of dietary protein and energy levels on digestive enzymes and electrolyte composition in jejunum of geese. A 3×3 factorial and completely randomized design was adopted with three protein levels and three energy levels. The experiment included four replicates for each treatment, and three geese for each replicate. Isovolumetric supernate from centrifugal jejuna fluid were mixed in each replicate. Activities of digestive enzymes and ions were analyzed. The results showed trypsin and chymotrypsin activities were significantly increased with increasing of dietary protein and energy levels (P<0.05). The concentrations of Ca(2+) and pH value were significantly decreased by increased dietary protein and energy levels. However, no significant differences were found for the activities of amylase and cellulase, as well as the concentration of Na(+) among groups with different protein and energy levels. In conclusion, digesta enzymes and electrolytes in the small intestine adapted to the protein and energy levels. The activities of protease, rather than amylase and cellulase were induced with increasing of protein and energy levels. The imbalance of positive and negative ions was possibly adjusted by the fluctuant concentrations of K(+) , Cl(-) and Ca(2+) for maintaining normal physiological function.
Li, Yongfang
2012-05-15
Bulk heterojunction (BHJ) polymer solar cells (PSCs) sandwich a blend layer of conjugated polymer donor and fullerene derivative acceptor between a transparent ITO positive electrode and a low work function metal negative electrode. In comparison with traditional inorganic semiconductor solar cells, PSCs offer a simpler device structure, easier fabrication, lower cost, and lighter weight, and these structures can be fabricated into flexible devices. But currently the power conversion efficiency (PCE) of the PSCs is not sufficient for future commercialization. The polymer donors and fullerene derivative acceptors are the key photovoltaic materials that will need to be optimized for high-performance PSCs. In this Account, I discuss the basic requirements and scientific issues in the molecular design of high efficiency photovoltaic molecules. I also summarize recent progress in electronic energy level engineering and absorption spectral broadening of the donor and acceptor photovoltaic materials by my research group and others. For high-efficiency conjugated polymer donors, key requirements are a narrower energy bandgap (E(g)) and broad absorption, relatively lower-lying HOMO (the highest occupied molecular orbital) level, and higher hole mobility. There are three strategies to meet these requirements: D-A copolymerization for narrower E(g) and lower-lying HOMO, substitution with electron-withdrawing groups for lower-lying HOMO, and two-dimensional conjugation for broad absorption and higher hole mobility. Moreover, better main chain planarity and less side chain steric hindrance could strengthen π-π stacking and increase hole mobility. Furthermore, the molecular weight of the polymers also influences their photovoltaic performance. To produce high efficiency photovoltaic polymers, researchers should attempt to increase molecular weight while maintaining solubility. High-efficiency D-A copolymers have been obtained by using benzodithiophene (BDT), dithienosilole
NASA Astrophysics Data System (ADS)
Kneur, Jean-Loïc; Neveu, André; Pinto, Marcus B.
2004-05-01
Improving perturbation theory via a variational optimization has generally produced in higher orders an embarrassingly large set of solutions, most of them unphysical (complex). We introduce an extension of the optimized perturbation method which leads to a drastic reduction of the number of acceptable solutions. The properties of this method are studied and it is then applied to the calculation of relevant quantities in different ϕ4 models, such as the anharmonic oscillator energy levels and the critical Bose-Einstein condensation temperature shift Δ Tc recently investigated by various authors. Our present estimates of Δ Tc , incorporating the most recently available six and seven loop perturbative information, are in excellent agreement with all the available lattice numerical simulations. This represents a very substantial improvement over previous treatments.
Energy levels, radiative rates and lifetimes for transitions in Br-like ions with 38 ⩽ Z ⩽ 42
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.; Keenan, Francis P.
2014-12-01
Energy levels and radiative rates for transitions in five Br-like ions (Sr IV, Y V, Zr VI, Nb VII and Mo VIII) are calculated with the general-purpose relativistic atomic structure package (grasp). Extensive configuration interaction has been included and results are presented among the lowest 31 levels of the 4s24p5, 4s24p44d and 4s4p6 configurations. Lifetimes for these levels have also been determined, although unfortunately no measurements are available with which to compare. However, recently theoretical results have been reported by Singh et al (2013 Phys. Scr. 88 035301) using the same grasp code. But their reported data for radiative rates and lifetimes cannot be reproduced and show discrepancies of up to five orders of magnitude with the present calculations.
NASA Astrophysics Data System (ADS)
Mohammed, Mazharuddin; Verhulst, Anne S.; Verreck, Devin; Van de Put, Maarten; Simoen, Eddy; Sorée, Bart; Kaczer, Ben; Degraeve, Robin; Mocuta, Anda; Collaert, Nadine; Thean, Aaron; Groeseneken, Guido
2016-12-01
The trap-assisted tunneling (TAT) current in tunnel field-effect transistors (TFETs) is one of the crucial factors degrading the sub-60 mV/dec sub-threshold swing. To correctly predict the TAT currents, an accurate description of the trap is required. Since electric fields in TFETs typically reach beyond 106 V/cm, there is a need to quantify the impact of such high field on the traps. We use a quantum mechanical implementation based on the modified transfer matrix method to obtain the trap energy level. We present the qualitative impact of electric field on different trap configurations, locations, and host materials, including both semiconductors and oxides. We determine that there is an electric-field related trap level shift and level broadening. We find that these electric-field induced quantum effects can enhance the trap emission rates.
Vázquez, Juana; Harding, Michael E; Stanton, John F; Gauss, Jürgen
2011-05-10
A variational method for the calculation of low-lying vibrational energy levels of molecules with small amplitude vibrations is presented. The approach is based on the Watson Hamiltonian in rectilinear normal coordinates and characterized by a quasi-analytic integration over the kinetic energy operator (KEO). The KEO beyond the harmonic approximation is represented by a Taylor series in terms of the rectilinear normal coordinates around the equilibrium configuration. This formulation of the KEO enables its extension to arbitrary order until numerical convergence is reached for those states describing small amplitude motions and suitably represented with a rectilinear system of coordinates. A Gauss-Hermite quadrature grid representation of the anharmonic potential is used for all the benchmark examples presented. Results for a set of molecules with linear and nonlinear configurations, i.e., CO2, H2O, and formyl fluoride (HFCO), illustrate the performance of the method and the versatility of our implementation.
Carnall, W.T.; Beitz, J.V.; Crosswhite, H.
1984-03-15
The solution absorption spectrum of Bk/sup 3 +/(aquo) was measured and the observed band structure interpreted in terms of a free-ion energy level model. The band intensities were successfully analyzed using the Judd--Ofelt theory for transitions within the f/sup tsN/ configuration. Parameters of the theory were then used to compute fluorescence branching ratios from most probable fluorescing states, and an experimental search was successful in yielding evidence for a transition from one excited state to the ground state in D/sub 2/O solvent. Absorption bands attributed to f ..-->.. d transitions were observed and an interpretation of the electronic structure is presented. Band intensities were compared to those observed for Tb/sup 3 +/(aquo).
SYSTEMATIC CALCULATIONS OF ENERGY LEVELS AND TRANSITION RATES OF C-LIKE IONS WITH Z = 13-36
Wang, K.; Li, D. F.; Liu, H. T.; Han, X. Y.; Duan, B.; Li, C. Y.; Li, J. G.; Yan, J.; Guo, X. L.; Chen, C. Y.
2015-01-01
Based on systematic calculations using a combined relativistic configuration interaction and a many-body perturbation theory (MBPT) approach, we provide a complete and consistent data set for 46 levels belonging to the 2s {sup 2}2p {sup 2}, 2s2p {sup 3}, 2p {sup 4}, 2s {sup 2}2p3s, 2s {sup 2}2p3p, and 2s {sup 2}2p3d configurations in C-like ions with 13 ≤ Z ≤ 36. The data set includes energy levels as well as electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition properties. Extensive comparisons with available observed and calculated results are made and indicate that the present MBPT calculations are highly accurate. The present data set can be used reliably for many purposes, such as the line identification of observed spectra, and modeling and diagnostics of astrophysical and fusion plasmas.
Willenbockel, M; Lüftner, D; Stadtmüller, B; Koller, G; Kumpf, C; Soubatch, S; Puschnig, P; Ramsey, M G; Tautz, F S
2015-01-21
What do energy level alignments at metal-organic interfaces reveal about the metal-molecule bonding strength? Is it permissible to take vertical adsorption heights as indicators of bonding strengths? In this paper we analyse 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on the three canonical low index Ag surfaces to provide exemplary answers to these questions. Specifically, we employ angular resolved photoemission spectroscopy for a systematic study of the energy level alignments of the two uppermost frontier states in ordered monolayer phases of PTCDA. Data are analysed using the orbital tomography approach. This allows the unambiguous identification of the orbital character of these states, and also the discrimination between inequivalent species. Combining this experimental information with DFT calculations and the generic Newns-Anderson chemisorption model, we analyse the alignments of highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) with respect to the vacuum levels of bare and molecule-covered surfaces. This reveals clear differences between the two frontier states. In particular, on all surfaces the LUMO is subject to considerable bond stabilization through the interaction between the molecular π-electron system and the metal, as a consequence of which it also becomes occupied. Moreover, we observe a larger bond stabilization for the more open surfaces. Most importantly, our analysis shows that both the orbital binding energies of the LUMO and the overall adsorption heights of the molecule are linked to the strength of the chemical interaction between the molecular π-electron system and the metal, in the sense that stronger bonding leads to shorter adsorption heights and larger orbital binding energies.
Leeson, S; Caston, L J
1991-08-01
Four trials were conducted to note the response of pullets to changes in environmental temperature and energy level at 56 days of age. In each trial, birds were fed diets providing either 2,500 or 3,000 kcal ME/kg throughout rearing, or with a single diet change from 2,500 to 3,000 and 3,000 to 2,500 kcal ME/kg occurring at 56 days. Each of the four diet scenarios was tested with six replicate caged groups each containing 10 pullets. In Trials 1 and 2 environmental temperature was maintained at 18 and 30 C, respectively, to 126 days. In Trials 3 and 4, temperature was changed at 56 days from 18 to 30 C and 30 to 18 C, respectively. Regardless of environmental temperature conditions, diet change per se had minimal effect on growth and development. Rather dietary energy level used from 56 to 126 days had the greatest effect on growth, with birds fed the highest energy content diet generally being heaviest. However, this effect was not significant (P greater than .05) in all trials, which is probably related to a lack of effect on energy intake under such conditions. Final body weight was more closely associated with energy intake than with protein intake and energy intake was maximized when high-energy diets were used after 56 days of age. Consumption of high-energy diets after 56 days, regardless of trial conditions, always resulted in increased carcass fat content at 126 days. It was concluded that abrupt and major changes in environmental temperature or dietary energy as used in these trials have little deleterious effect on pullet development. Conditions prevailing during later stages of growth have a far greater effect than changes per se in these parameters.
Relaxation schemes for Chebyshev spectral multigrid methods
NASA Technical Reports Server (NTRS)
Kang, Yimin; Fulton, Scott R.
1993-01-01
Two relaxation schemes for Chebyshev spectral multigrid methods are presented for elliptic equations with Dirichlet boundary conditions. The first scheme is a pointwise-preconditioned Richardson relaxation scheme and the second is a line relaxation scheme. The line relaxation scheme provides an efficient and relatively simple approach for solving two-dimensional spectral equations. Numerical examples and comparisons with other methods are given.
NASA Astrophysics Data System (ADS)
Safarpour, Gh.; Moradi, M.; Barati, M.
2012-10-01
The effect of pressure and temperature on the electronic structure of an InAs spherical quantum dot located at the center of a GaAs cylindrical nano-wire have been determined using finite element method, within the effective mass approximation. The energy levels and transition energies are numerically calculated as a function of the dot radius, pressure and temperature. It is shown that the pressure and temperature effects are significant and should be considered in the study of low-dimensional semiconducting systems. The results show that; energy levels (i) decrease as the dot radius increases (ii) decrease as the pressure increases and (iii) increase as the temperature increases. For very small dot radii, the energy levels show unusual behavior, such that the energy levels increase as the pressure increases. We also found that the transition energy (i) increases as the dot size decreases (ii) increases as the pressure increases and (iii) decreases as the temperature increases.
NASA Astrophysics Data System (ADS)
Cruz, Philip Christopher S.; Bernardo, Reginald Christian S.; Esguerra, Jose Perico H.
2017-04-01
We calculate the energy levels of a quantum particle on a cylindrical surface with non-circular cross-section in uniform electric and magnetic fields. Using separation of variables method and a change of independent variable, we show that the problem can be reduced to a one-dimensional Schrödinger equation for a periodic potential. The effects of varying the shape of the cross-section while keeping the same perimeter and the strengths of the electric and magnetic fields are investigated for elliptical, corrugated, and nearly-rectangular tubes with radial dimensions of the order of a nanometer. The geometric potential has minima at the angular positions where there is a significant amount of curvature. For the elliptical and corrugated tubes, it is shown that as the tube departs from the circular shape of cross-section the double-degeneracy between the energy levels is lifted. For the nearly-rectangular tube, it is shown that energy level crossings occur as the horizontal dimension of the tube is varied while keeping the same perimeter and radius of circular corners. The interplay between the curvature and the strength of the electric and magnetic fields determines the overall behavior of the energy levels. As the strength of the electric field increases, the overall potential gets skewed creating a potential well on the side corresponding to the more negative electric potential. The energy levels of the first few excited states approach more positive values while the ground state energy level approaches a more negative value. For large electric fields, all bound state energy levels tend to more negative values. The contribution of weak magnetic fields to the overall potential behaves in the same way as the electric field contribution but with its sign depending on the direction of the component of the momentum parallel to the cylindrical axis. Large magnetic fields lead to pairing of energy levels reminiscent of 2D Landau levels for the elliptical and nearly
Vilkas, M J; Ishikawa, Y; Trabert, E
2007-03-27
Relativistic multireference many-body perturbation theory calculations have been performed on Xe{sup 43+}-Xe{sup 39+} ions, resulting in energy levels, electric dipole transition probabilities, and level lifetimes. The second-order many-body perturbation theory calculation of energy levels included mass shifts, frequency-dependent Breit correction and Lamb shifts. The calculated transition energies and E1 transition rates are used to present synthetic spectra in the extreme ultraviolet range for some of the Xe ions.
Dembczynski, J. . E-mail: Jerzy.Dembczynski@put.poznan.pl; Elantkowska, M.; Ruczkowski, J.; Stefanska, D.
2007-01-15
We report fine and hyperfine structure analysis of the system of even configurations of the Sc atom in a large multi-configuration basis. The complete energy scheme in the energy region up to about 50,000 cm{sup -1} has been established with the predicted values of the hyperfine cture constants A. The effects of the configuration interaction in the fine and hyperfine structure are discussed.
High resolution schemes for hyperbolic conservation laws
NASA Technical Reports Server (NTRS)
Harten, A.
1983-01-01
A class of new explicit second order accurate finite difference schemes for the computation of weak solutions of hyperbolic conservation laws is presented. These highly nonlinear schemes are obtained by applying a nonoscillatory first order accurate scheme to an appropriately modified flux function. The so-derived second order accurate schemes achieve high resolution while preserving the robustness of the original nonoscillatory first order accurate scheme. Numerical experiments are presented to demonstrate the performance of these new schemes.
NASA Astrophysics Data System (ADS)
Dawadi, Mahesh B.; Michael Lindsay, C.; Chirokolava, Andrei; Perry, David S.; Xu, Li-Hong
2013-03-01
The high-resolution infrared spectrum of methylamine (CH3NH2) has been recorded using slit-jet direct absorption spectroscopy in the ν11 CH-stretch region (2965-3005 cm-1) with a resolution of 0.0025 cm-1. The 621 lines assigned by ground state combination differences represent 27 substates with |K'| ≤ 2 for the A, B, E1, and E2 symmetries. The spectrum of CH3NH2 is complicated by torsion and inversion tunneling connecting six equivalent minima. The upper states K' = 0, ± 1 for E1 and E2 are substantially perturbed by "dark" states. The result in the spectrum is multiplets of 2 or 3 states with mixed bright/dark character. The analysis of the spectrum reveals two qualitative differences in the energy level pattern relative to the vibrational ground state and relative to available data on the lower frequency vibrations (NH2 wag and CN stretch). First at J' = 0, there is a different ordering of the levels connected by torsion-inversion tunneling. Second, the low-J splittings indicative of torsion-rotation coupling are greatly reduced in the ν11 excited state relative to the vibrational ground state for both the E1 and E2 species, suggesting the partial suppression of torsional tunneling in the ν11 CH-stretch excited state.
Energy level analysis of Np3+:LaCl3 and Np3+:LaBr3
NASA Astrophysics Data System (ADS)
Carnall, W. T.; Crosswhite, H.; Crosswhite, H. M.; Hessler, Jan P.; Edelstein, N.; Conway, J. G.; Shalimoff, G. V.; Sarup, R.
1980-05-01
The polarized absorption and fluorescence spectra of 0.01-5% Np3+ doped into single-crystal LaCl3 were measured at moderate and high resolution in the range to 50 000 cm-1 at 298, 77, and 4 K. The 150 crystal field components identified were fit by a parametrized model which has previously been shown to provide an excellent account of the energy level structures observed for lanthanides doped into LaCl3. This constitutes the first successful evaluation of the crystal field interaction for an actinide ion in LaCl3 in which J mixing effects were explicitly included. The crystal field parameters for Np3+:LaCl3, B20=163, B40=-632, B60=-1625, and B66=1028, all in cm-1, were determined to be approximately twice as large as those for the analogous lanthanide, Pm3+:LaCl3. From analysis of Zeeman patterns in the fluorescence spectra, the ground state was found to be doubly degenerate, having crystal quantum numbers ±2 and a parallel splitting factor 0.17 LU (Lorentz unit).
Energy-level structure and spectral analysis of Nd3+ in GdNbO4 crystal
NASA Astrophysics Data System (ADS)
Ding, Shoujun; Zhang, Qingli; Gao, Jinyun; Luo, Jianqiao; Liu, Wenpeng; Wang, XiaoFei; Sun, Guihua; Sun, Dunlu
2017-02-01
A detailed crystal-field splitting analysis is given for the 22 lowest-energy multiplet manifolds of Nd3+ (4f3) in GdNbO4 crystal. The absorption spectra obtained at room temperature, excitation spectra obtained at 8 K in the wavelength range of 280-900 nm, and emission spectra obtained between 8 K and room temperature in the wavelength range of 950-1420 nm are analyzed for transitions between individual energy (Stark) levels. Based on the excitation and absorption spectra, all of the 63 Stark levels associated with these manifolds are identified by transitions from the ground state Stark level 4I9/2 (Z1) to excited stark levels. Based on the emission spectra, the emitting stark level 4F3/2 (R1) to the stark levels in the manifolds of 4I9/2, 4I11/2 and 4I13/2 are obtained. The effective Judd-Ofelt parameters are calculated to be:6.126, 1.561, and 2.8071 × 10-20 cm2, respectively. All of the obtained energy level and spectroscopic parameters have great significance for the in-depth research of a new laser crystal of Nd:GdNbO4.
Roy-Gobeil, Antoine; Miyahara, Yoichi; Grutter, Peter
2015-04-08
We present theoretical and experimental studies of the effect of the density of states of a quantum dot (QD) on the rate of single-electron tunneling that can be directly measured by electrostatic force microscopy (e-EFM) experiments. In e-EFM, the motion of a biased atomic force microscope cantilever tip modulates the charge state of a QD in the Coulomb blockade regime. The charge dynamics of the dot, which is detected through its back-action on the capacitavely coupled cantilever, depends on the tunneling rate of the QD to a back-electrode. The density of states of the QD can therefore be measured through its effect on the energy dependence of tunneling rate. We present experimental data on individual 5 nm colloidal gold nanoparticles that exhibit a near continuous density of state at 77 K. In contrast, our analysis of already published data on self-assembled InAs QDs at 4 K clearly reveals discrete degenerate energy levels.
Sardar, Subhankar
2017-06-01
The singlet fission is a spin allowed and extremely fast internal conversion process involved in solar cell by which a photo-excited singlet exciton is splitted into two triplet ones. For effective singlet fission and to increase the efficiency of solar cell, designing of new molecules is an interesting area of research and our current interest. The silicon substituted oligocenes, commonly known as silaoligocenes, are found to be the efficient singlet fission material due to their special characteristics. We have shown the SF energy criteria satisfied by the singlet and triplet states of various silahexacene derivatives, and theoretically predicted whether such molecules exhibit fission properties or not. The fluorine atoms have been substituted to various positions of different silahexacenes to manipulate their singlet and triplet energy levels. As fluorine being the most electro-negative substituent, it is capable of lowering frontier molecular orbital energies effectively. Thus, the material can easily match SF energy criteria to compute the SF driving force or triplet-triplet annihilation possibility. The geometries, electronic structures, frontier molecular orbital energies, optimization of excited state and calculation of energies associated with fission process of the substituted hexacene are investigated with well known quantum mechanical methods. Copyright © 2017 Elsevier Inc. All rights reserved.
Reexamination of the Energy Levels of 15F by 14O + 1H ElasticResonance Scattering with BEARS
Guo, F.Q.; Powell, J.; Lee, D.W.; Leitner, D.; McMahan, M.A.; Moltz, D.M.; O'Neil, J.P.; Perajarvi, K.; Phair, L.; Ramsey, C.A.; Xu,X.J.; Cerny, Joseph
2005-05-30
The energy levels of 15F have been measured by the p(14O,p)14O reaction. The 120 MeV 14O radioactive ion beam was produced by the BEARS coupled cyclotron system at an intensity averaging 1x104 particles/second on target. Energy calibration was obtained using resonances from the p(14N,p)14N reaction. The two lowest resonances in 15F were fitted with an R-matrix calculation. The fit to the ground state had Jp = 1/2+ at 1.23+-0.05 MeV (width 0.5-0.84 MeV), and the first excited state was Jp=5/2+ at 2.81+-0.02 MeV (width 0.30+-0.06 MeV), both relative to the mass-energy of the proton and 14O. The 15F ground state energy supports the disappearance of the Z=8 proton magic number for odd Z, Tz=-3/2 nuclei.
NASA Astrophysics Data System (ADS)
Ward, Jacob Wolfgang; Nave, Gillian
2016-01-01
Recent measurements of four times ionized iron and nickel (Fe V & Ni V) wavelengths in the vacuum ultraviolet (VUV) have been taken using the National Institute for Standards and Technology (NIST) Normal Incidence Vacuum Spectrograph (NIVS) with a sliding spark light source with invar electrodes. The wavelengths observed in those measurements make use of high resolution photographic plates with the majority of observed lines having uncertainties of approximately 3mÅ. In addition to observations made with photographic plates, the same wavelength region was observed with phosphor image plates, which have been demonstrated to be accurate as a method of intensity calibration when used with a deuterium light source. This work will evaluate the use of phosphor image plates and deuterium lamps as an intensity calibration method for the Ni V spectrum in the 1200-1600Å region of the VUV. Additionally, by pairing the observed wavelengths of Ni V with accurate line intensities, it is possible to create an energy level optimization for Ni V providing high accuracy Ritz wavelengths. This process has previously been applied to Fe V and produced Ritz wavelengths that agreed with the above experimental observations.
Delahaye, Thibault; Nikitin, Andrei; Rey, Michaël; Szalay, Péter G; Tyuterev, Vladimir G
2014-09-14
In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82,542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs.-Calc.) deviation of 2.7 cm(-1) for fundamental bands centers and 5.9 cm(-1) for vibrational bands up to 7800 cm(-1). Large scale vibrational and rotational calculations for (12)C2H4, (13)C2H4, and (12)C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm(-1) are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of (13)C2H4 and (12)C2D4 and rovibrational levels of (12)C2H4.
NASA Astrophysics Data System (ADS)
Sun, Lipeng; Hase, William L.
2010-07-01
Quasiclassical trajectory calculations are compared, with classical and Wigner sampling of transition state (TS) energy levels, for C2H5F≠→HF+C2H4 product energy partitioning and [Cl⋯CH3⋯Cl]- central barrier dynamics. The calculations with Wigner sampling are reported here for comparison with the previously reported calculations with classical sampling [Y. J. Cho et al., J. Chem. Phys. 96, 8275 (1992); L. Sun and W. L. Hase, J. Chem. Phys. 121, 8831 (2004)]. The C2H5F≠ calculations were performed with direct dynamics at the MP2/6-31G∗ level of theory. Classical and Wigner sampling give post-transition state dynamics, for these two chemical systems, which are the same within statistical uncertainties. This is a result of important equivalences in these two sampling methods for selecting initial conditions at a TS. In contrast, classical and Wigner sampling often give different photodissociation dynamics [R. Schinke, J. Phys. Chem. 92, 3195 (1988)]. Here the sampling is performed for a vibrational state of the ground electronic state potential energy surface (PES), which is then projected onto the excited electronic state's PES. Differences between the ground and the excited PESs may give rise to substantially different excitations of the vibrational and dissociative coordinates on the excited state PES by classical and Wigner sampling, resulting in different photodissociation dynamics.
NASA Astrophysics Data System (ADS)
Wu, Z. W.; Volotka, A. V.; Surzhykov, A.; Dong, C. Z.; Fritzsche, S.
2016-06-01
The angular distribution and linear polarization of the fluorescence light following the resonant photoexcitation is investigated within the framework of density matrix and second-order perturbation theory. Emphasis has been placed on "signatures" for determining the level sequence and splitting of intermediate (partially) overlapping resonances, if analyzed as a function of photon energy of incident light. Detailed computations within the multiconfiguration Dirac-Fock method have been performed, especially for the 1 s22 s22 p63 s ,Ji=1 /2 +γ1→(1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 →1 s22 s22 p63 s ,Jf=1 /2 +γ2 photoexcitation and subsequent fluorescence emission of atomic sodium. A remarkably strong dependence of the angular distribution and linear polarization of the γ2 fluorescence emission is found upon the level sequence and splitting of the intermediate (1s22 s 2 p63 s ) 13 p3 /2,J =1 /2 ,3 /2 overlapping resonances owing to their finite lifetime (linewidth). We therefore suggest that accurate measurements of the angular distribution and linear polarization might help identify the sequence and small splittings of closely spaced energy levels, even if they cannot be spectroscopically resolved.
Extrapolation of G0W0 energy levels from small basis sets for elements from H to Cl
NASA Astrophysics Data System (ADS)
Zhu, Tong; Blum, Volker
G0W0 calculations based on orbitals from a density-functional theory reference are widely used to predict carrier levels in molecular and inorganic materials. Their computational feasibility, however, is limited by the need to evaluate slow-converging sums over unoccupied states, requiring large basis sets paired with unfavorable scaling exponents to evaluate the self-energy. In the quantum chemistry literature, complete basis set (CBS) extrapolation strategies have been used successfully to overcome this problem for total energies. We here apply the principle of basis set extrapolation to G0W0 energy levels. For a set of 49 small molecules and clusters containing the elements H, Li through F, and Na through Cl, we test established extrapolation strategies based on Dunning's correlation-consistent (cc) basis sets (aug)-cc-pVNZ (N=2-5), as well as numeric atom-centered NAO-VCC-nZ (n=2-5) basis sets in the FHI-aims all-electron code. For the occupied and lowest unoccupied levels, different extrapolation strategies agree within +/-50 meV based on large 4Z and 5Z basis sets. We show that extrapolation based on much smaller 2Z and 3Z basis sets with largest errors +/- 100 meV based on a refinement of the NAO-VCC-nZ basis sets.
Bellini, Davide; Gupta, Sonia; Ramirez-Giraldo, Juan Carlos; Fu, Wanyi; Stinnett, Sandra S; Patel, Bhavik; Mileto, Achille; Marin, Daniele
2017-01-01
To investigate the impact of a second-generation noise-optimized monoenergetic algorithm on selection of the optimal energy level, image quality, and effect of patient body habitus for dual-energy multidetector computed tomography of the pancreas. Fifty-nine patients (38 men, 21 women) underwent dual-energy multidetector computed tomography (80/Sn140 kV) in the pancreatic parenchymal phase. Image data sets, at energy levels ranging from 40 to 80 keV (in 5-keV increments), were reconstructed using first-generation and second-generation noise-optimized monoenergetic algorithm. Noise, pancreatic contrast-to-noise ratio (CNRpancreas), and CNR with a noise constraint (CNRNC) were calculated and compared among the different reconstructed data sets. Qualitative assessment of image quality was performed by 3 readers. For all energy levels below 70 keV, noise was significantly lower (P ≤ 0.05) and CNRpancreas significantly higher (P < 0.001), with the second-generation monoenergetic algorithm. Furthermore, the second-generation algorithm was less susceptible to variability related to patient body habitus in the selection of the optimal energy level. The maximal CNRpancreas occurred at 40 keV in 98% (58 of 59) of patients with the second-generation monoenergetic algorithm. However, the CNRNC and readers' image quality scores showed that, even with a second-generation monoenergetic algorithm, higher reconstructed energy levels (60-65 keV) represented the optimal energy level. Second-generation noise-optimized monoenergetic algorithm can improve the image quality of lower-energy monoenergetic images of the pancreas, while decreasing the variability related to patient body habitus in selection of the optimal energy level.
Energy Levels and Intensity Parameters of Ho3(+) Ions in Y3Al5O12 and Lu3Al5O12
NASA Technical Reports Server (NTRS)
Walsh, Brian M.; Grew, Gary W.; Barnes, Norman P.
2006-01-01
The energy levels of the trivalent lanthanide Ho(sup 3+) in Y3Al5O12 (YAG) and Lu3Al5O12 (LuAG) have been measured. The Stark split levels for the first nine Ho manifolds in these materials have been measured, and the results have been fit to a free ion plus crystal field Hamiltonian to generate a theoretical set of energy levels. Crystal field parameters were varied to determine the best fit between experimental and theoretical energy levels. The energy levels of Ho:LuAG are seen to be very similar to those in Ho:YAG. However, subtle changes resulting from replacing Y(sup 3+) with Lu(sup 3+) in the garnet crystal Y3Al5O12 result in different transition wavelengths in LuAG. This has implications for Ho (sup 5)I7yields (sup 5)I8 lasers operating at approximately 2.1 micrometers. Although the energy levels have been measured previously in Ho:YAG, they have not been measured in Ho:LuAG. A comparison of the energy levels in Ho:YAG measured here show some discrepancies with previous measurements. The consistency of the energy level placement between Ho:LuAG and Ho:YAG indicate that the earlier studies may have some errors in the assignments. Finally, a Judd-Ofelt analysis is performed on Ho:YAG and Ho:LuAG to determine the intensity parameters, and thus, the transition probabilities and branching ratios of the first eight excited manifolds.
Optimal probabilistic dense coding schemes
NASA Astrophysics Data System (ADS)
Kögler, Roger A.; Neves, Leonardo
2017-04-01
Dense coding with non-maximally entangled states has been investigated in many different scenarios. We revisit this problem for protocols adopting the standard encoding scheme. In this case, the set of possible classical messages cannot be perfectly distinguished due to the non-orthogonality of the quantum states carrying them. So far, the decoding process has been approached in two ways: (i) The message is always inferred, but with an associated (minimum) error; (ii) the message is inferred without error, but only sometimes; in case of failure, nothing else is done. Here, we generalize on these approaches and propose novel optimal probabilistic decoding schemes. The first uses quantum-state separation to increase the distinguishability of the messages with an optimal success probability. This scheme is shown to include (i) and (ii) as special cases and continuously interpolate between them, which enables the decoder to trade-off between the level of confidence desired to identify the received messages and the success probability for doing so. The second scheme, called multistage decoding, applies only for qudits ( d-level quantum systems with d>2) and consists of further attempts in the state identification process in case of failure in the first one. We show that this scheme is advantageous over (ii) as it increases the mutual information between the sender and receiver.
Nonlinear Secret Image Sharing Scheme
Shin, Sang-Ho; Yoo, Kee-Young
2014-01-01
Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2m⌉ bit-per-pixel (bpp), respectively. PMID:25140334
Nonlinear secret image sharing scheme.
Shin, Sang-Ho; Lee, Gil-Je; Yoo, Kee-Young
2014-01-01
Over the past decade, most of secret image sharing schemes have been proposed by using Shamir's technique. It is based on a linear combination polynomial arithmetic. Although Shamir's technique based secret image sharing schemes are efficient and scalable for various environments, there exists a security threat such as Tompa-Woll attack. Renvall and Ding proposed a new secret sharing technique based on nonlinear combination polynomial arithmetic in order to solve this threat. It is hard to apply to the secret image sharing. In this paper, we propose a (t, n)-threshold nonlinear secret image sharing scheme with steganography concept. In order to achieve a suitable and secure secret image sharing scheme, we adapt a modified LSB embedding technique with XOR Boolean algebra operation, define a new variable m, and change a range of prime p in sharing procedure. In order to evaluate efficiency and security of proposed scheme, we use the embedding capacity and PSNR. As a result of it, average value of PSNR and embedding capacity are 44.78 (dB) and 1.74t⌈log2 m⌉ bit-per-pixel (bpp), respectively.
Simple scheme for gauge mediation
Murayama, Hitoshi; Nomura, Yasunori
2007-05-01
We present a simple scheme for constructing models that achieve successful gauge mediation of supersymmetry breaking. In addition to our previous work [H. Murayama and Y. Nomura, Phys. Rev. Lett. 98, 151803 (2007)] that proposed drastically simplified models using metastable vacua of supersymmetry breaking in vectorlike theories, we show there are many other successful models using various types of supersymmetry-breaking mechanisms that rely on enhanced low-energy U(1){sub R} symmetries. In models where supersymmetry is broken by elementary singlets, one needs to assume U(1){sub R} violating effects are accidentally small, while in models where composite fields break supersymmetry, emergence of approximate low-energy U(1){sub R} symmetries can be understood simply on dimensional grounds. Even though the scheme still requires somewhat small parameters to sufficiently suppress gravity mediation, we discuss their possible origins due to dimensional transmutation. The scheme accommodates a wide range of the gravitino mass to avoid cosmological problems.
One-qubit fingerprinting schemes
Beaudrap, J. Niel de
2004-02-01
Fingerprinting is a technique in communication complexity in which two parties (Alice and Bob) with large data sets send short messages to a third party (a referee), who attempts to compute some function of the larger data sets. For the equality function, the referee attempts to determine whether Alice's data and Bob's data are the same. In this paper, we consider the extreme scenario of performing fingerprinting where Alice and Bob both send either one bit (classically) or one qubit (in the quantum regime) messages to the referee for the equality problem. Restrictive bounds are demonstrated for the error probability of one-bit fingerprinting schemes, and show that it is easy to construct one-qubit fingerprinting schemes which can outperform any one-bit fingerprinting scheme. The author hopes that this analysis will provide results useful for performing physical experiments, which may help to advance implementations for more general quantum communication protocols.
Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...
2017-02-21
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less
NASA Astrophysics Data System (ADS)
Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.
2017-03-01
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.
New evaluation method for ARQ schemes
NASA Astrophysics Data System (ADS)
Nakamura, M.; Kodama, T.
1988-10-01
Automatic-repeat-request (ARQ) schemes which provide high system reliability with simple error control are widely used in data communication systems. A new evaluation method for ARQ schemes is presented which makes it possible to compare performances for various error-control schemes. Numerical results are reported for error correction, pure ARQ, and hybrid ARQ schemes.
The inclusion problem for monadic recursion schemes
NASA Technical Reports Server (NTRS)
Friedman, E. P.
1973-01-01
The inclusion problem for the class of monadic recursion schemes is shown to be undecidable. The proof illustrates the close relationship between monadic recursion schemes and deterministic pushdown automata. The proof is extended to show that both the weak equivalence problem for the class of monadic recursion schemes and the weak equivalence problem for the class of free schemes without identity are undecidable.
NASA Astrophysics Data System (ADS)
Kruglova, T. V.
2004-01-01
The detailed spectroscope information about highly excited molecules and radicals such us as H+3, H2, HI, H2O, CH2 is needed for a number of applications in the field of laser physics, astrophysics and chemistry. Studies of highly excited molecular vibration-rotation states face several problems connected with slowly convergence or even divergences of perturbation expansions. The physical reason for a perturbation expansion divergence is the large amplitude motion and strong vibration-rotation coupling. In this case one needs to use the special method of series summation. There were a number of papers devoted to this problem: papers 1-10 in the reference list are only example of studies on this topic. The present report is aimed at the application of GET method (Generalized Euler Transformation) to the diatomic molecule. Energy levels of a diatomic molecule is usually represented as Dunham series on rotational J(J+1) and vibrational (V+1/2) quantum numbers (within the perturbation approach). However, perturbation theory is not applicable for highly excited vibration-rotation states because the perturbation expansion in this case becomes divergent. As a consequence one need to use special method for the series summation. The Generalized Euler Transformation (GET) is known to be efficient method for summing of slowly convergent series, it was already used for solving of several quantum problems Refs.13 and 14. In this report the results of Euler transformation of diatomic molecule Dunham series are presented. It is shown that Dunham power series can be represented of functional series that is equivalent to its partial summation. It is also shown that transformed series has the butter convergent properties, than the initial series.
Jamsheer K, Muhammed; Laxmi, Ashverya
2015-01-01
Cellular energy status is an important regulator of plant growth, development, and stress mitigation. Environmental stresses ultimately lead to energy deficit in the cell which activates the SNF1-RELATED KINASE 1 (SnRK1) signaling cascade which eventually triggering a massive reprogramming of transcription to enable the plant to survive under low-energy conditions. The role of Arabidopsis thaliana FCS-Like Zinc finger (FLZ) gene family in energy and stress signaling is recently come to highlight after their interaction with kinase subunits of SnRK1 were identified. In a detailed expression analysis in different sugars, energy starvation, and replenishment series, we identified that the expression of most of the FLZ genes is differentially modulated by cellular energy level. It was found that FLZ gene family contains genes which are both positively and negatively regulated by energy deficit as well as energy-rich conditions. Genetic and pharmacological studies identified the role of HEXOKINASE 1- dependent and energy signaling pathways in the sugar-induced expression of FLZ genes. Further, these genes were also found to be highly responsive to different stresses as well as abscisic acid. In over-expression of kinase subunit of SnRK1, FLZ genes were found to be differentially regulated in accordance with their response toward energy fluctuation suggesting that these genes may work downstream to the established SnRK1 signaling under low-energy stress. Taken together, the present study provides a conceptual framework for further studies related to SnRK1-FLZ interaction in relation to sugar and energy signaling and stress response.
Delahaye, Thibault Rey, Michaël Tyuterev, Vladimir G.; Nikitin, Andrei; Szalay, Péter G.
2014-09-14
In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.
NASA Astrophysics Data System (ADS)
Kusina, A.; Olness, F. I.; Schienbein, I.; Ježo, T.; Kovařík, K.; Stavreva, T.; Yu, J. Y.
2013-10-01
We introduce a hybrid variable flavor number scheme for heavy flavors, denoted H-VFNS, which incorporates the advantages of both the traditional variable flavor number scheme as well as the fixed flavor number scheme (FFNS). By including an explicit NF dependence in both the parton distribution functions (PDFs) and the strong coupling constant αS, we generate coexisting sets of PDFs and αS for NF={3,4,5,6} at any scale μ that are related analytically by the MS¯ matching conditions. The H-VFNS resums the heavy quark contributions and provides the freedom to choose the optimal NF for each particular data set. Thus, we can fit selected HERA data in a FFNS framework, while retaining the benefits of the VFNS to analyze LHC data at high scales. We illustrate how such a fit can be implemented for the case of both HERA and LHC data.
On symmetric and upwind TVD schemes
NASA Technical Reports Server (NTRS)
Yee, H. C.
1985-01-01
A class of explicit and implicit total variation diminishing (TVD) schemes for the compressible Euler and Navier-Stokes equations was developed. They do not generate spurious oscillations across shocks and contact discontinuities. In general, shocks can be captured within 1 to 2 grid points. For the inviscid case, these schemes are divided into upwind TVD schemes and symmetric (nonupwind) TVD schemes. The upwind TVD scheme is based on the second-order TVD scheme. The symmetric TVD scheme is a generalization of Roe's and Davis' TVD Lax-Wendroff scheme. The performance of these schemes on some viscous and inviscid airfoil steady-state calculations is investigated. The symmetric and upwind TVD schemes are compared.
Ko, Dong-Kyun; Murray, Christopher B
2011-06-28
The position of the Fermi energy level (E(F)) with respect to the energy level where the transport process occurs (transport energy level, E(T)) is an important parameter that determines the electrical properties of semiconductors. However, little attention has been devoted to investigating the position of E(F) in semiconductor nanocrystal solids, both theoretically and experimentally. In this study, we perform temperature-dependent thermopower measurements on PbTe nanocrystal solids to directly probe E(F) - E(T). We observe that as the size of the nanocrystals reduces, E(F) - E(T) increases primarily due to the widening of density of state (DOS) gap. Furthermore, by modifying the monodispersity of nanocrystals, we observe an increase in thermopower as the distribution of energy states sharpens. This work promotes a deeper understanding of thermal occupation of energy states as well as electronic transport processes in semiconductor nanocrystal solid systems.
Apfeld, Javier; O'Connor, Greg; McDonagh, Tom; DiStefano, Peter S.; Curtis, Rory
2004-01-01
Although limiting energy availability extends lifespan in many organisms, it is not understood how lifespan is coupled to energy levels. We find that the AMP:ATP ratio, a measure of energy levels, increases with age in Caenorhabditis elegans and can be used to predict life expectancy. The C. elegans AMP-activated protein kinase α subunit AAK-2 is activated by AMP and functions to extend lifespan. In addition, either an environmental stressor that increases the AMP:ATP ratio or mutations that lower insulin-like signaling extend lifespan in an aak-2-dependent manner. Thus, AAK-2 is a sensor that couples lifespan to information about energy levels and insulin-like signals. PMID:15574588
Invisibly Sanitizable Digital Signature Scheme
NASA Astrophysics Data System (ADS)
Miyazaki, Kunihiko; Hanaoka, Goichiro; Imai, Hideki
A digital signature does not allow any alteration of the document to which it is attached. Appropriate alteration of some signed documents, however, should be allowed because there are security requirements other than the integrity of the document. In the disclosure of official information, for example, sensitive information such as personal information or national secrets is masked when an official document is sanitized so that its nonsensitive information can be disclosed when it is requested by a citizen. If this disclosure is done digitally by using the current digital signature schemes, the citizen cannot verify the disclosed information because it has been altered to prevent the leakage of sensitive information. The confidentiality of official information is thus incompatible with the integrity of that information, and this is called the digital document sanitizing problem. Conventional solutions such as content extraction signatures and digitally signed document sanitizing schemes with disclosure condition control can either let the sanitizer assign disclosure conditions or hide the number of sanitized portions. The digitally signed document sanitizing scheme we propose here is based on the aggregate signature derived from bilinear maps and can do both. Moreover, the proposed scheme can sanitize a signed document invisibly, that is, no one can distinguish whether the signed document has been sanitized or not.
Upwind Compact Finite Difference Schemes
NASA Astrophysics Data System (ADS)
Christie, I.
1985-07-01
It was shown by Ciment, Leventhal, and Weinberg ( J. Comput. Phys.28 (1978), 135) that the standard compact finite difference scheme may break down in convection dominated problems. An upwinding of the method, which maintains the fourth order accuracy, is suggested and favorable numerical results are found for a number of test problems.
A New Improving Quantum Secret Sharing Scheme
NASA Astrophysics Data System (ADS)
Xu, Ting-Ting; Li, Zhi-Hui; Bai, Chen-Ming; Ma, Min
2017-01-01
An improving quantum secret sharing scheme (IQSS scheme) was introduced by Nascimento et al. (Phys. Rev. A 64, 042311 (2001)), which was analyzed by the improved quantum access structure. In this paper, we propose a new improving quantum secret sharing scheme, and more quantum access structures can be realized by this scheme than the previous one. For example, we prove that any threshold and hypercycle quantum access structures can be realized by the new scheme.
A New Improving Quantum Secret Sharing Scheme
NASA Astrophysics Data System (ADS)
Xu, Ting-Ting; Li, Zhi-Hui; Bai, Chen-Ming; Ma, Min
2017-04-01
An improving quantum secret sharing scheme (IQSS scheme) was introduced by Nascimento et al. (Phys. Rev. A 64, 042311 (2001)), which was analyzed by the improved quantum access structure. In this paper, we propose a new improving quantum secret sharing scheme, and more quantum access structures can be realized by this scheme than the previous one. For example, we prove that any threshold and hypercycle quantum access structures can be realized by the new scheme.
Cassam-Chenaï, P. Rousseau, G.; Ilmane, A.; Bouret, Y.; Rey, M.
2015-07-21
In previous works, we have introduced an alternative perturbation scheme to find approximate solutions of the spectral problem for the rotation-vibration molecular Hamiltonian. An important feature of our approach is that the zero order Hamiltonian is the direct product of a purely vibrational Hamiltonian with the identity on the rotational degrees of freedom. The convergence of our method for the methane vibrational ground state was very satisfactory and our predictions were quantitative. In the present article, we provide further details on the implementation of the method in the degenerate and quasi-degenerate cases. The quasi-degenerate version of the method is tested on excited polyads of methane, and the results are assessed with respect to a variational treatment. The optimal choice of the size of quasi-degenerate spaces is determined by a trade-off between speed of convergence of the perturbation series and the computational effort to obtain the effective super-Hamiltonian.
Vilkas, Marius J.; Ishikawa, Yasuyuki; Traebert, Elmar
2008-09-15
Relativistic multireference many-body perturbation theory calculations have been performed for Xe{sup 43+} to Xe{sup 39+} ions, resulting in energy levels, electric dipole transition rates, and level lifetimes. The second-order many-body perturbation theory calculation of energy levels included mass shifts, the frequency-dependent Breit correction, and Lamb shifts. The calculated transition energies and E1 transition rates are used to present synthetic spectra in the extreme ultraviolet range for some of the Xe ions.
Vilkas, Marius J.; Lopez-Encarnacion, Juan M.; Ishikawa, Yasuyuki
2008-01-15
Relativistic multireference many-body Moller-Plesset perturbation theory (MR-MP) calculations have been performed on neonlike xenon, tungsten, and uranium ions. The 2s{sup -1}nl and 2p{sup -1}nl (n {<=} 5, l {<=} 4) energy levels, lifetimes and transition probabilities are reported. The second-order MR-MP calculation of energy levels included mass shifts, frequency-dependent first-order Breit correction and Lamb shifts. The calculated transition energies are compared with other theoretical and experimental data. The synthetic radiative spectra is presented for different wavelength regions.
Ross, Stephen C; Yamada, Koichi M T
2007-11-21
A surprisingly rich variety of phenomena are revealed in the energy level correlation between the limits of a tunnelling doubled harmonic oscillator and a bi-rotor. Some levels are found to have their vibrational quantum number "promoted" upon removal of the barrier to rotation, other levels, which we dub "invariant", are found to be completely independent of the barrier, while yet other levels exhibit a smooth transition between these limits. The general nature of these features can be understood in terms of the different degeneracies of the limiting cases. The elucidation of these effects aids the understanding of the rotational-vibrational energy levels of molecules having two internal rotor moieties.
NASA Astrophysics Data System (ADS)
Bramley, Matthew J.; Carrington, Tucker, Jr.
1993-12-01
We present a general variational method to calculate vibrational energy levels of polyatomic molecules without dynamical approximation. The method is based on a Lanczos algorithm, which does not require storage of the Hamiltonian matrix. The rate-determining step of each Lanczos iteration is the evaluation of the product of the matrix and a trial vector. We use simple product basis functions and write the Hamiltonian as a sum of factorizable terms. With n one-dimensional functions in each of f dimensions, the matrix-vector product requires no more than cnf+1 multiplications for a single term involving c coordinates. Choosing a (potential optimized) discrete variable representation (DVR) in each dimension, the potential energy matrix is diagonal. The rate-determining step is now the multiplication of a vector by the kinetic energy matrix and c is effectively (with rare exceptions) at most two. The nf+1 scaling holds for both diagonal and mixed second derivative operators. The method is directly applicable to any three-atom and any nonlinear four-atom molecule. We use a variety of coordinate systems (Jacobi, Radau, a hybrid of the two, and bond), for which the total number of factorizable terms in the exact kinetic energy operator is never large, to calculate very well-converged band origins of H2O up to 22 000 cm-1, of H+3 up to 18 000 cm-1, and of CH2O up to 5700 cm-1; and low-lying levels of H2O2. The results for CH2O are new, and those for H+3 clarify the causes of discrepancies in published work. The product basis results in very large matrices (up to 500 000×500 000 for four atoms), but the cost is within an order of magnitude of that of contracted-basis approaches using explicit diagonalization. While contracted basis approaches are molecule and Hamiltonian specific, it was possible to apply the DVR-Lanczos method to all the examples presented here with a single computer program. The principal advantage of our method is thus its generality, and in this
Undar, Akif; Ji, Bingyang; Lukic, Branka; Zapanta, Conrad M; Kunselman, Allen R; Reibson, John D; Weiss, William J; Rosenberg, Gerson; Myers, John L
2006-01-01
The objective of this investigation was to compare pulsatile versus nonpulsatile perfusion modes in terms of surplus hemodynamic energy (SHE) levels during cardiopulmonary bypass (CPB) in a simulated neonatal model. The extracorporeal circuit consisted of a Jostra HL-20 heart-lung machine (for both pulsatile and nonpulsatile modes of perfusion), a Capiox Baby RX hollow-fiber membrane oxygenator, a Capiox pediatric arterial filter, 5 feet of arterial tubing and 6 feet of venous tubing with a quarter-inch diameter. The circuit was primed with a lactated Ringers solution. The systemic resistance of a pseudo-patient (mean weight, 3 kg) was simulated by placing a clamp at the end of the arterial line. The pseudo-patient was subjected to five pump flow rates in the 400 to 800 ml/min range. During pulsatile perfusion, the pump rate was kept constant at 120 bpm. Pressure waveforms were recorded at the preoxygenator, postoxygenator, and preaortic cannula sites. SHE was calculated by use of the following formula {SHE (ergs/cm) = 1,332 [((integral fpdt) / (integral fdt)) - Mean Arterial Pressure]} (f = pump flow and p = pressure). A total of 60 experiments were performed (n = 6 for nonpulsatile and n = 6 for pulsatile) at each of the five flow rates. A linear mixed-effects model, which accounts for the correlation among repeated measurements, was fit to the data to assess differences in SHE between flows, pumps, and sites. The Tukey multiple comparison procedure was used to adjust p values for post hoc pairwise comparisons. With a pump flow rate of 400 ml/min, pulsatile flow generated significantly higher surplus hemodynamic energy levels at the preoxygenator site (23,421 +/- 2,068 ergs/cm vs. 4,154 +/- 331 ergs/cm, p < 0.0001), the postoxygenator site (18,784 +/- 1,557 ergs/cm vs. 3,383 +/- 317 ergs/cm, p < 0.0001), and the precannula site (6,324 +/- 772 ergs/cm vs. 1,320 +/- 91 ergs/cm, p < 0.0001), compared with the nonpulsatile group. Pulsatile flow produced higher SHE
Mellouk, N; Rame, C; Touzé, J L; Briant, E; Ma, L; Guillaume, D; Lomet, D; Caraty, A; Ntallaris, T; Humblot, P; Dupont, J
2017-10-01
This study aimed to investigate the association between plasma adipokine concentrations and metabolic and reproductive parameters in Holstein dairy cows fed diets with different energy levels during the peripartum period. The experiment started 1 mo before first calving and was maintained for 2 lactations. Dry matter intake and energy balance in animals fed a low-energy (LE) diet were significantly lower than that of animals fed a high-energy (HE) diet in the first lactation. Body weight, milk production, back fat thickness, and plasma concentrations of fatty acids, glucose, and insulin were not affected by diet, whereas plasma leptin and adiponectin concentrations were lower and plasma resistin concentrations higher in animals fed the LE diet. Unlike concentrations of adiponectin, plasma resistin concentrations were positively correlated with back fat thickness and plasma fatty acids concentrations and negatively correlated with dry matter intake and plasma leptin concentrations. No effect of diet was found on reproductive variables; that is, pregnancy rates at 35 or 90 d after artificial insemination (AI); numbers of small (3-5 mm), medium (>5 and ≤7 mm), and large (>7 mm) follicles; calving-to-AI and calving-to-calving intervals; and magnitude and duration of the LH surge. However, the commencement of luteal activity after first calving occurred sooner and the frequency of LH pulses was higher in the HE group than in the LE group. A significant positive correlation was found between the number of follicles (of any size) and the area under the curve of plasma resistin concentrations. The number of small follicles was also positively correlated with the nadir of plasma resistin concentrations. Taken together, these results suggest that dietary energy content in the range applied here can alter the resumption of ovarian activity and LH pulsatility without affecting fat mobilization. Plasma adipokine profiles (leptin, resistin, and adiponectin) were significantly
Subranging scheme for SQUID sensors
NASA Technical Reports Server (NTRS)
Penanen, Konstantin I. (Inventor)
2008-01-01
A readout scheme for measuring the output from a SQUID-based sensor-array using an improved subranging architecture that includes multiple resolution channels (such as a coarse resolution channel and a fine resolution channel). The scheme employs a flux sensing circuit with a sensing coil connected in series to multiple input coils, each input coil being coupled to a corresponding SQUID detection circuit having a high-resolution SQUID device with independent linearizing feedback. A two-resolution configuration (course and fine) is illustrated with a primary SQUID detection circuit for generating a fine readout, and a secondary SQUID detection circuit for generating a course readout, both having feedback current coupled to the respective SQUID devices via feedback/modulation coils. The primary and secondary SQUID detection circuits function and derive independent feedback. Thus, the SQUID devices may be monitored independently of each other (and read simultaneously) to dramatically increase slew rates and dynamic range.
[PICS: pharmaceutical inspection cooperation scheme].
Morénas, J
2009-01-01
The pharmaceutical inspection cooperation scheme (PICS) is a structure containing 34 participating authorities located worldwide (October 2008). It has been created in 1995 on the basis of the pharmaceutical inspection convention (PIC) settled by the European free trade association (EFTA) in1970. This scheme has different goals as to be an international recognised body in the field of good manufacturing practices (GMP), for training inspectors (by the way of an annual seminar and experts circles related notably to active pharmaceutical ingredients [API], quality risk management, computerized systems, useful for the writing of inspection's aide-memoires). PICS is also leading to high standards for GMP inspectorates (through regular crossed audits) and being a room for exchanges on technical matters between inspectors but also between inspectors and pharmaceutical industry.
NASA Astrophysics Data System (ADS)
Dai, Zuyang; Sun, Wei; Wang, Jia; Mo, Yuxiang
2015-05-01
The energy levels of CD3F+ (X∼2 E) have been measured up to 1400 cm-1 above the ground vibrational state using the one-photon zero-kinetic energy photoelectron (ZEKE) spectroscopic method. The spin-vibronic energy levels have also been calculated using an ab initio diabatic model. The potential energy surfaces of CD3F+ were calculated from those of CH3F+ using a transformation of the normal coordinates. The calculations show that tunneling splittings of vibrational energy levels exist due to the three equivalent wells caused by the linear-plus-strong quadratic Jahn-Teller coupling. The splittings are smaller than those in CH3F+. The experimental spectrum was assigned based on the fundamental vibrational modes calculated at the energy minimum. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The tunneling splitting pairs for the fundamental vibrations related to the CD3 rock were observed. The first adiabatic ionization energy was determined as 101 534 ± 3 cm-1 or 12.5886 ± 0.0004 eV.
Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang
2014-10-14
The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.
Cambridge community Optometry Glaucoma Scheme.
Keenan, Jonathan; Shahid, Humma; Bourne, Rupert R; White, Andrew J; Martin, Keith R
2015-04-01
With a higher life expectancy, there is an increased demand for hospital glaucoma services in the United Kingdom. The Cambridge community Optometry Glaucoma Scheme (COGS) was initiated in 2010, where new referrals for suspected glaucoma are evaluated by community optometrists with a special interest in glaucoma, with virtual electronic review and validation by a consultant ophthalmologist with special interest in glaucoma. 1733 patients were evaluated by this scheme between 2010 and 2013. Clinical assessment is performed by the optometrist at a remote site. Goldmann applanation tonometry, pachymetry, monoscopic colour optic disc photographs and automated Humphrey visual field testing are performed. A clinical decision is made as to whether a patient has glaucoma or is a suspect, and referred on or discharged as a false positive referral. The clinical findings, optic disc photographs and visual field test results are transmitted electronically for virtual review by a consultant ophthalmologist. The number of false positive referrals from initial referral into the scheme. Of the patients, 46.6% were discharged at assessment and a further 5.7% were discharged following virtual review. Of the patients initially discharged, 2.8% were recalled following virtual review. Following assessment at the hospital, a further 10.5% were discharged after a single visit. The COGS community-based glaucoma screening programme is a safe and effective way of evaluating glaucoma referrals in the community and reducing false-positive referrals for glaucoma into the hospital system. © 2014 Royal Australian and New Zealand College of Ophthalmologists.
An Arbitrated Quantum Signature Scheme without Entanglement*
NASA Astrophysics Data System (ADS)
Li, Hui-Ran; Luo, Ming-Xing; Peng, Dai-Yuan; Wang, Xiao-Jun
2017-09-01
Several quantum signature schemes are recently proposed to realize secure signatures of quantum or classical messages. Arbitrated quantum signature as one nontrivial scheme has attracted great interests because of its usefulness and efficiency. Unfortunately, previous schemes cannot against Trojan horse attack and DoS attack and lack of the unforgeability and the non-repudiation. In this paper, we propose an improved arbitrated quantum signature to address these secure issues with the honesty arbitrator. Our scheme takes use of qubit states not entanglements. More importantly, the qubit scheme can achieve the unforgeability and the non-repudiation. Our scheme is also secure for other known quantum attacks.
A biometric signcryption scheme without bilinear pairing
NASA Astrophysics Data System (ADS)
Wang, Mingwen; Ren, Zhiyuan; Cai, Jun; Zheng, Wentao
2013-03-01
How to apply the entropy in biometrics into the encryption and remote authentication schemes to simplify the management of keys is a hot research area. Utilizing Dodis's fuzzy extractor method and Liu's original signcryption scheme, a biometric identity based signcryption scheme is proposed in this paper. The proposed scheme is more efficient than most of the previous proposed biometric signcryption schemes for that it does not need bilinear pairing computation and modular exponentiation computation which is time consuming largely. The analysis results show that under the CDH and DL hard problem assumption, the proposed scheme has the features of confidentiality and unforgeability simultaneously.
NASA Astrophysics Data System (ADS)
Tennyson, Jonathan; Bernath, Peter F.; Brown, Linda R.; Campargue, Alain; Császár, Attila G.; Daumont, Ludovic; Gamache, Robert R.; Hodges, Joseph T.; Naumenko, Olga V.; Polyansky, Oleg L.; Rothman, Laurence S.; Vandaele, Ann Carine; Zobov, Nikolai F.; Al Derzi, Afaf R.; Fábri, Csaba; Fazliev, Alexander Z.; Furtenbacher, Tibor; Gordon, Iouli E.; Lodi, Lorenzo; Mizus, Irina I.
2013-03-01
This is the third of a series of articles reporting critically evaluated rotational-vibrational line positions, transition intensities, and energy levels, with associated critically reviewed labels and uncertainties, for all the main isotopologues of water. This paper presents experimental line positions, experimental-quality energy levels, and validated labels for rotational-vibrational transitions of the most abundant isotopologue of water, H216O. The latest version of the MARVEL (Measured Active Rotational-Vibrational Energy Levels) line-inversion procedure is used to determine the rovibrational energy levels of the electronic ground state of H216O from experimentally measured lines, together with their self-consistent uncertainties, for the spectral region up to the first dissociation limit. The spectroscopic network of H216O containstwo components, an ortho (o) and a para (p) one. For o-H216O and p-H216O, experimentally measured, assigned, and labeled transitions were analyzed from more than 100 sources. The measured lines come from one-photon spectra recorded at room temperature in absorption, from hot samples with temperatures up to 3000 K recorded in emission, and from multiresonance excitation spectra which sample levels up to dissociation. The total number of transitions considered is 184 667 of which 182 156 are validated: 68 027 between para states and 114 129 ortho ones. These transitions give rise to 18 486 validated energy levels, of which 10 446 and 8040 belong to o-H216O and p-H216O, respectively. The energy levels, including their labeling with approximate normal-mode and rigid-rotor quantum numbers, have been checked against ones determined from accurate variational nuclear motion computations employing exact kinetic energy operators as well as against previous compilations of energy levels. The extensive list of MARVEL lines and levels obtained are deposited in the supplementary data of this paper, as well as in a distributed information system
Tian, Yuyu; Cong, Shan; Su, Wenming; Chen, Hongyuan; Li, Qingwen; Geng, Fengxia; Zhao, Zhigang
2014-01-01
Supercapacitors are important energy storage technologies in fields such as fuel-efficient transport and renewable energy. State-of-the-art supercapacitors are capable of supplanting conventional batteries in real applications, and supercapacitors with novel features and functionalities have been sought for years. Herein, we report the realization of a new concept, a smart supercapacitor, which functions as a normal supercapacitor in energy storage and also communicates the level of stored energy through multiple-stage pattern indications integrated into the device. The metal-oxide W18O49 and polyaniline constitute the pattern and background, respectively. Both materials possess excellent electrochemical and electrochromic behaviors and operate in different potential windows, -0.5-0 V (W18O49) and 0-0.8 V (polyaniline). The intricate cooperation of the two materials enables the supercapacitor to work in a widened, 1.3 V window while displaying variations in color schemes depending on the level of energy storage. We believe that our success in integrating this new functionality into a supercapacitor may open the door to significant opportunities in the development of future supercapacitors with imaginative and humanization features.
Decoupling schemes for the SSC Collider
Cai, Y.; Bourianoff, G.; Cole, B.; Meinke, R.; Peterson, J.; Pilat, F.; Stampke, S.; Syphers, M.; Talman, R.
1993-05-01
A decoupling system is designed for the SSC Collider. This system can accommodate three decoupling schemes by using 44 skew quadrupoles in the different configurations. Several decoupling schemes are studied and compared in this paper.
van Hoeij, R J; Dijkstra, J; Bruckmaier, R M; Gross, J J; Lam, T J G M; Remmelink, G J; Kemp, B; van Knegsel, A T M
2017-10-01
Omitting the dry period (DP) generally reduces milk production in the subsequent lactation. The aim of this study was to evaluate the effect of dietary energy source-glucogenic (G) or lipogenic (L)-and energy level-standard (std) or low-on milk production; energy balance (EB); lactogenic hormones insulin, insulin-like growth factor 1 (IGF-1), and growth hormone (GH); and lactation curve characteristics between wk 1 and 44 postpartum in cows after a 0-d or 30-d DP. Cows (n = 110) were assigned randomly to 3 transition treatments: a 30-d DP with a standard energy level required for expected milk yield [30-d DP(std)], a 0-d DP with the same energy level as cows with a 30-d DP [0-d DP(std)], and a 0-d DP with a low energy level [0-d DP(low)]. In wk 1 to 7, cows were fed the same basal ration but the level of concentrate increased to 6.7 kg/d for cows fed the low energy level and to 8.5 kg/d for cows fed the standard energy level in wk 4. From wk 8 postpartum onward, cows received a G ration (mainly consisting of corn silage and grass silage) or an L ration (mainly consisting of grass silage and sugar beet pulp) with the same energy level contrast (low or std) as in early lactation. Cows fed the G ration had greater milk, lactose, and protein yields, lower milk fat percentage, greater dry matter and energy intakes, and greater plasma IGF-1 concentration compared with cows fed the L ration. Dietary energy source did not affect EB or lactation curve characteristics. In cows with a 0-d DP, the reduced energy level decreased energy intake, EB, and weekly body weight gain, but did not affect milk production or lactation curve characteristics. A 30-d DP resulted in a greater total predicted lactation yield, initial milk yield after calving, peak milk yield, energy intake, energy output in milk, days to conception [only when compared with 0-d DP(low)], plasma GH concentration [only when compared with 0-d DP(std)], and decreased weekly body weight gain compared with a 0-d DP. A
Comparative study of numerical schemes of TVD3, UNO3-ACM and optimized compact scheme
NASA Technical Reports Server (NTRS)
Lee, Duck-Joo; Hwang, Chang-Jeon; Ko, Duck-Kon; Kim, Jae-Wook
1995-01-01
Three different schemes are employed to solve the benchmark problem. The first one is a conventional TVD-MUSCL (Monotone Upwind Schemes for Conservation Laws) scheme. The second scheme is a UNO3-ACM (Uniformly Non-Oscillatory Artificial Compression Method) scheme. The third scheme is an optimized compact finite difference scheme modified by us: the 4th order Runge Kutta time stepping, the 4th order pentadiagonal compact spatial discretization with the maximum resolution characteristics. The problems of category 1 are solved by using the second (UNO3-ACM) and third (Optimized Compact) schemes. The problems of category 2 are solved by using the first (TVD3) and second (UNO3-ACM) schemes. The problem of category 5 is solved by using the first (TVD3) scheme. It can be concluded from the present calculations that the Optimized Compact scheme and the UN03-ACM show good resolutions for category 1 and category 2 respectively.
Comparative study of numerical schemes of TVD3, UNO3-ACM and optimized compact scheme
NASA Technical Reports Server (NTRS)
Lee, Duck-Joo; Hwang, Chang-Jeon; Ko, Duck-Kon; Kim, Jae-Wook
1995-01-01
Three different schemes are employed to solve the benchmark problem. The first one is a conventional TVD-MUSCL (Monotone Upwind Schemes for Conservation Laws) scheme. The second scheme is a UNO3-ACM (Uniformly Non-Oscillatory Artificial Compression Method) scheme. The third scheme is an optimized compact finite difference scheme modified by us: the 4th order Runge Kutta time stepping, the 4th order pentadiagonal compact spatial discretization with the maximum resolution characteristics. The problems of category 1 are solved by using the second (UNO3-ACM) and third (Optimized Compact) schemes. The problems of category 2 are solved by using the first (TVD3) and second (UNO3-ACM) schemes. The problem of category 5 is solved by using the first (TVD3) scheme. It can be concluded from the present calculations that the Optimized Compact scheme and the UN03-ACM show good resolutions for category 1 and category 2 respectively.
Current terminology and diagnostic classification schemes.
Okeson, J P
1997-01-01
This article reviews the current terminology and classification schemes available for temporomandibular disorders. The origin of each term is presented, and the classification schemes that have been offered for temporomandibular disorders are briefly reviewed. Several important classifications are presented in more detail, with mention of advantages and disadvantages. Final recommendations are provided for future direction in the area of classification schemes.
Pérez, E.; Dueñas, S.; Castán, H.; García, H.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; González-Díaz, G.; Olea, J.
2015-12-28
The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (10{sup 13 }cm{sup -2} and 10{sup 14 }cm{sup -2}) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existence of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around E{sub c}-425 and E{sub c}-275 meV for implantation doses of 10{sup 13 }cm{sup −2} and 10{sup 14 }cm{sup −2}, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, E{sub c} and E{sub c}-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known
NASA Astrophysics Data System (ADS)
Pérez, E.; Dueñas, S.; Castán, H.; García, H.; Bailón, L.; Montero, D.; García-Hernansanz, R.; García-Hemme, E.; Olea, J.; González-Díaz, G.
2015-12-01
The energy levels created in supersaturated n-type silicon substrates with titanium implantation in the attempt to create an intermediate band in their band-gap are studied in detail. Two titanium ion implantation doses (1013 cm-2 and 1014 cm-2) are studied in this work by conductance transient technique and admittance spectroscopy. Conductance transients have been measured at temperatures of around 100 K. The particular shape of these transients is due to the formation of energy barriers in the conduction band, as a consequence of the band-gap narrowing induced by the high titanium concentration. Moreover, stationary admittance spectroscopy results suggest the existence of different energy level configuration, depending on the local titanium concentration. A continuum energy level band is formed when titanium concentration is over the Mott limit. On the other hand, when titanium concentration is lower than the Mott limit, but much higher than the donor impurity density, a quasi-continuum energy level distribution appears. Finally, a single deep center appears for low titanium concentration. At the n-type substrate, the experimental results obtained by means of thermal admittance spectroscopy at high reverse bias reveal the presence of single levels located at around Ec-425 and Ec-275 meV for implantation doses of 1013 cm-2 and 1014 cm-2, respectively. At low reverse bias voltage, quasi-continuously distributed energy levels between the minimum of the conduction bands, Ec and Ec-450 meV, are obtained for both doses. Conductance transients detected at low temperatures reveal that the high impurity concentration induces a band gap narrowing which leads to the formation of a barrier in the conduction band. Besides, the relationship between the activation energy and the capture cross section values of all the energy levels fits very well to the Meyer-Neldel rule. As it is known, the Meyer-Neldel rule typically appears in processes involving multiple excitations, like
NASA Astrophysics Data System (ADS)
Banks, Tom; Torres, T. J.
2012-10-01
We summarize recent work in which we attempt to make consistent models of LHC physics, from the Pyramid Scheme. The models share much with the NMSSM, in particular, enhanced tree level contributions to the Higgs mass and a preference for small tan β. There are three different singlet fields, and a new strongly coupled gauge theory, so the constraints of perturbative unification are quite different. We outline our general approach to the model, which contains a Kähler potential for three of the low energy fields, which is hard to calculate. Detailed calculations, based on approximations to the Kähler potential, will be presented in a future publication.
Adaptive Optics Metrics & QC Scheme
NASA Astrophysics Data System (ADS)
Girard, Julien H.
2017-09-01
"There are many Adaptive Optics (AO) fed instruments on Paranal and more to come. To monitor their performances and assess the quality of the scientific data, we have developed a scheme and a set of tools and metrics adapted to each flavour of AO and each data product. Our decisions to repeat observations or not depends heavily on this immediate quality control "zero" (QC0). Atmospheric parameters monitoring can also help predict performances . At the end of the chain, the user must be able to find the data that correspond to his/her needs. In Particular, we address the special case of SPHERE."
An adaptive vector quantization scheme
NASA Technical Reports Server (NTRS)
Cheung, K.-M.
1990-01-01
Vector quantization is known to be an effective compression scheme to achieve a low bit rate so as to minimize communication channel bandwidth and also to reduce digital memory storage while maintaining the necessary fidelity of the data. However, the large number of computations required in vector quantizers has been a handicap in using vector quantization for low-rate source coding. An adaptive vector quantization algorithm is introduced that is inherently suitable for simple hardware implementation because it has a simple architecture. It allows fast encoding and decoding because it requires only addition and subtraction operations.
Hybrid scheme for color dithering
NASA Astrophysics Data System (ADS)
Sloan, Kenneth R., Jr.
1990-10-01
This paper presents a hybrid color dithering scheme suitable for rendering continuous tone color images on a CRT display with a small number (on the order of 16-256) of distinct colors. Monochrome (especially bi-level) dithering techniques are well studied. Which of these techniques extend naturally to color? We look at four classes of monochrome dithering techniques and attempt to generalize each one, first to multiple gray-level (but still monochrome) inks and then to a multiple color pallette. In the monochrome case, we discover that texture introduced by the dithering process can significantly affect the appearance of the image. We develop a scheme by which the user can control these texture effects. The primary tradeoff is between very fine grained textures which depend critically on the local gray level and relatively coarser, more obvious, textures which appear uniform across the entire image. In the color case, we have the further complication of choosing a color pallette. We deal primarily with the case where there are a small number of available colors, and where the color pallette is not optimized separately for each image.
NASA Astrophysics Data System (ADS)
Chen, Zhan-Bin; Ma, Kun; Wang, Hong-Jian; Wang, Kai; Liu, Xiao-Bin; Zeng, Jiao-Long
2017-01-01
Detailed calculations using the multi-configuration Dirac-Fock (MCDF) method are carried out for the lowest 64 fine-structure levels of the 3s23p2, 3s23p3d, 3s3p3, 3s3p23d, 3s23d2, and 3p4 configurations in Si-like ions of La XLIII, Er LIV, Tm LV, and Yb LVI. Energies, oscillator strengths, wavelengths, line strengths, and radiative electric dipole transition rates are given for all ions. A parallel calculation using the many-body perturbation theory (MBPT) method is also carried out to assess the present energy levels accuracy. Comparisons are performed between these two sets of energy levels, as well as with other available results, showing that they are in good agreement with each other within 0.5%. These high accuracy results can be used to the modeling and the interpretation of astrophysical objects and fusion plasmas.
Yu, Hua-Gen E-mail: dawesr@mst.edu; Ndengue, Steve; Dawes, Richard E-mail: dawesr@mst.edu; Li, Jun; Guo, Hua E-mail: dawesr@mst.edu
2015-08-28
Accurate vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.
Lyu, Lu; Niu, Dongmei Xie, Haipeng; Cao, Ningtong; Zhang, Hong; Zhang, Yuhe; Liu, Peng; Gao, Yongli
2016-01-21
Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.
NASA Technical Reports Server (NTRS)
Johansson, Sveneric; Carpenter, Kenneth G.
1988-01-01
Two fluorescence processes operating in atmospheres of cool stars, symbiotic stars, and the Sun are presented. Two emission lines, at 1347.03 and 1360.17 A, are identified as fluorescence lines of Cr II and Fe II. The lines are due to transitions from highly excited levels, which are populated radiatively by the hydrogen Lyman alpha line due to accidental wavelength coincidences. Three energy levels, one in Cr II and two in Fe II, are reported.
Yang, Qing-Dan; Li, Ho-Wa; Cheng, Yuanhang; Guan, Zhiqiang; Liu, Taili; Ng, Tsz-Wai; Lee, Chun-Sing; Tsang, Sai-Wing
2016-03-23
Energy level alignment at the organic donor and acceptor interface is a key to determine the photovoltaic performance in organic solar cells, but direct probing of such energy alignment is still challenging especially for solution-processed bulk heterojunction (BHJ) thin films. Here we report a systematic investigation on probing the energy level alignment with different approaches in five commonly used polymer:[6,6]-phenyl-C71-butyric acid methyl ester (PCBM) BHJ systems. We find that by tuning the weight ratio of polymer to PCBM the electronic features from both polymer and PCBM can be obtained by photoemission spectroscopy. Using this approach, we find that some of the BHJ blends simply follow vacuum level alignment, but others show strong energy level shifting as a result of Fermi level pinning. Independently, by measuring the temperature-dependent open-circuit voltage (VOC), we find that the effective energy gap (Eeff), the energy difference between the highest occupied molecular orbital of the polymer donor (EHOMO-D) and lowest unoccupied molecular orbital of the PCBM acceptor (ELUMO-A), obtained by photoemission spectroscopy in all polymer:PCBM blends has an excellent agreement with the extrapolated VOC at 0 K. Consequently, the photovoltage loss of various organic BHJ photovoltaic devices at room temperature is in a range of 0.3-0.6 V. It is believed that the demonstrated direct measurement approach of the energy level alignment in solution-processed organic BHJ will bring deeper insight into the origin of the VOC and the corresponding photovoltage loss mechanism in organic photovoltaic cells.
Yun, Sun Woo; Kim, Jong H; Shin, Seunghoon; Yang, Hoichang; An, Byeong-Kwan; Yang, Lin; Park, Soo Young
2012-02-14
Novel π–conjugated cyanostilbene-based semiconductors (Hex-3,5-TFPTA and Hex-4-TFPTA) with tight molecular stacking and optimized energy levels are synthesized. Hex-4-TFPTA exhibits high-performance n-type organic field-effect transistor (OFET) properties with electron mobilities as high as 2.14 cm2 V−1s−1 and on-off current ratios Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
High-Order Energy Stable WENO Schemes
NASA Technical Reports Server (NTRS)
Yamaleev, Nail K.; Carpenter, Mark H.
2008-01-01
A new third-order Energy Stable Weighted Essentially NonOscillatory (ESWENO) finite difference scheme for scalar and vector linear hyperbolic equations with piecewise continuous initial conditions is developed. The new scheme is proven to be stable in the energy norm for both continuous and discontinuous solutions. In contrast to the existing high-resolution shock-capturing schemes, no assumption that the reconstruction should be total variation bounded (TVB) is explicitly required to prove stability of the new scheme. A rigorous truncation error analysis is presented showing that the accuracy of the 3rd-order ESWENO scheme is drastically improved if the tuning parameters of the weight functions satisfy certain criteria. Numerical results show that the new ESWENO scheme is stable and significantly outperforms the conventional third-order WENO finite difference scheme of Jiang and Shu in terms of accuracy, while providing essentially nonoscillatory solutions near strong discontinuities.
Channel Aggregation Schemes for Cognitive Radio Networks
NASA Astrophysics Data System (ADS)
Lee, Jongheon; So, Jaewoo
This paper proposed three channel aggregation schemes for cognitive radio networks, a constant channel aggregation scheme, a probability distribution-based variable channel aggregation scheme, and a residual channel-based variable channel aggregation scheme. A cognitive radio network can have a wide bandwidth if unused channels in the primary networks are aggregated. Channel aggregation schemes involve either constant channel aggregation or variable channel aggregation. In this paper, a Markov chain is used to develop an analytical model of channel aggregation schemes; and the performance of the model is evaluated in terms of the average sojourn time, the average throughput, the forced termination probability, and the blocking probability. Simulation results show that channel aggregation schemes can reduce the average sojourn time of cognitive users by increasing the channel occupation rate of unused channels in a primary network.
Isolated energy level in the band gap of Yb2Si2O7 identified by electron energy-loss spectroscopy
NASA Astrophysics Data System (ADS)
Ogawa, Takafumi; Kobayashi, Shunsuke; Wada, Masashi; Fisher, Craig A. J.; Kuwabara, Akihide; Kato, Takeharu; Yoshiya, Masato; Kitaoka, Satoshi; Moriwake, Hiroki
2016-05-01
We report the detection of an isolated energy level in the band gap of crystalline Yb2Si2O7 in the low-energy-loss region of its electron energy-loss (EEL) spectrum, obtained using a monochromated scanning transmission electron microscope. The experimental results are corroborated by first-principles calculations of the theoretical EEL spectrum. The calculations reveal that unoccupied Yb 4 f orbitals constitute an isolated energy level about 1 eV below the conduction band minimum (CBM), resulting in a terrace about 1 eV wide at the band edge of the EEL spectrum. In the case of Yb2O3 , no band edge terrace is present because the unoccupied f level lies just below the CBM. We also examined optical absorption properties of Yb2Si2O7 using UV-vis diffuse reflectance spectroscopy, which shows that the isolated energy level could not be detected in the band edge of the obtained absorbance spectrum. These findings demonstrate the utility of low-loss EEL spectroscopy with high energy resolution for probing semilocalized electronic features.
2014-01-01
In this work, we employed a convenient one-step synthesis method for synthesizing Cu2ZnSnSe4 (CZTSe) nanocrystals (NCs) in an excess selenium environment. This excess selenium situation enhanced the reaction of metal acetylacetonates with selenium, resulting in the burst nucleation of NCs at relatively low temperatures. The phase morphology and surface and optoelectronic properties of NCs before and after ligand exchange were discussed in depth. It was found that pure tetragonal-phase structure CZTSe NCs with approximately 1.7-eV bandgap could be synthesized. The removal of large organic molecules on CZTSe NCs after ligand exchange by S2− decreased the resistivity. The bandgap of the films after ligand exchange by 550°C selenization was also decreased due to better crystallinity. For potential application in CZTSe solar cells, we constructed an energy level diagram to explain the mutual effect between the absorption layer and CdS layer. Using cyclic voltammetry (CV) measurement, we found that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy levels of CZTSe films shifted down after ligand exchange. After energy level alignment at the CdS/CZTSe interface, a type I band alignment structure was more conveniently formed after ligand exchange. This structure acted as the barrier against injection electrons from ZnO to the CZTSe layer, and recombination would subsequently be depressed. PMID:24994951
Efficient implementation of weighted ENO schemes
NASA Technical Reports Server (NTRS)
Jiang, Guang-Shan; Shu, Chi-Wang
1995-01-01
In this paper, we further analyze, test, modify and improve the high order WENO (weighted essentially non-oscillatory) finite difference schemes of Liu, Osher and Chan. It was shown by Liu et al. that WENO schemes constructed from the r-th order (in L1 norm) ENO schemes are (r+1)-th order accurate. We propose a new way of measuring the smoothness of a numerical solution, emulating the idea of minimizing the total variation of the approximation, which results in a 5-th order WENO scheme for the case r = 3, instead of the 4-th order with the original smoothness measurement by Liu et al. This 5-th order WENO scheme is as fast as the 4-th order WENO scheme of Liu et al., and both schemes are about twice as fast as the 4-th order ENO schemes on vector supercomputers and as fast on serial and parallel computers. For Euler systems of gas dynamics, we suggest computing the weights from pressure and entropy instead of the characteristic values to simplify the costly characteristic procedure. The resulting WENO schemes are about twice as fast as the WENO schemes using the characteristic decompositions to compute weights, and work well for problems which do not contain strong shocks or strong reflected waves. We also prove that, for conservation laws with smooth solutions, all WENO schemes are convergent. Many numerical tests, including the 1D steady state nozzle flow problem and 2D shock entropy wave interaction problem, are presented to demonstrate the remarkable capability of the WENO schemes, especially the WENO scheme using the new smoothness measurement, in resolving complicated shock and flow structures. We have also applied Yang's artificial compression method to the WENO schemes to sharpen contact discontinuities.
NASA Astrophysics Data System (ADS)
Mikhailenko, S. N.; Leshchishina, O.; Karlovets, E. V.; Mondelain, D.; Kassi, S.; Campargue, A.
2016-07-01
The room temperature absorption spectrum of water vapor highly enriched in 17O has been recorded by Cavity Ring Down Spectroscopy (CRDS) between 5850 and 6671 cm-1. Two series of recordings were performed with pressure values of 1.0 and 12.0 Torr. The investigated spectral region corresponds to the important 1.55 μm transparency window of the atmosphere where water absorption is very weak. The high sensitivity of the recordings (αmin 5×10-11 cm-1) allows detecting lines with intensity spanning six orders of magnitude (1.4×10-30-3.6×10-24 cm/molecule at room temperature). The experimental list includes more than 10,300 lines. The assignments of water lines were performed using known experimental energy levels as well as calculated line lists based on the results of Partridge and Schwenke. More than 8500 lines were assigned to 9619 transitions of six water isotopologues (H216O, H217O, H218O, HD16O, HD17O and HD18O). All but four transitions of the 16O and 18O isotopologues were assigned using known experimental energy levels. More than half of the assigned H217O and HD17O transitions correspond to new (or corrected) upper energy levels. About 1000 new H217O transitions associated with upper states of the second triad and of the ﬁrst hexad were identiﬁed. Most of the newly assigned HD17O transitions belong to the ν1+ν3 and 2ν2+ν3 bands. The assigned transitions allowed to newly determine or correct 20 highly excited rotational levels of the vibrational ground state of this isotopologue. Overall 791 and 266 energy levels are newly determined for H217O and HD17O, respectively. A few additional levels were corrected compared to literature values. The obtained experimental results are compared to the spectroscopic parameters provided by the HITRAN database and to the empirical energy levels recommended by an IUPAC task group.
Scheme of thinking quantum systems
NASA Astrophysics Data System (ADS)
Yukalov, V. I.; Sornette, D.
2009-11-01
A general approach describing quantum decision procedures is developed. The approach can be applied to quantum information processing, quantum computing, creation of artificial quantum intelligence, as well as to analyzing decision processes of human decision makers. Our basic point is to consider an active quantum system possessing its own strategic state. Processing information by such a system is analogous to the cognitive processes associated to decision making by humans. The algebra of probability operators, associated with the possible options available to the decision maker, plays the role of the algebra of observables in quantum theory of measurements. A scheme is advanced for a practical realization of decision procedures by thinking quantum systems. Such thinking quantum systems can be realized by using spin lattices, systems of magnetic molecules, cold atoms trapped in optical lattices, ensembles of quantum dots, or multilevel atomic systems interacting with electromagnetic field.
Matroids and quantum-secret-sharing schemes
Sarvepalli, Pradeep; Raussendorf, Robert
2010-05-15
A secret-sharing scheme is a cryptographic protocol to distribute a secret state in an encoded form among a group of players such that only authorized subsets of the players can reconstruct the secret. Classically, efficient secret-sharing schemes have been shown to be induced by matroids. Furthermore, access structures of such schemes can be characterized by an excluded minor relation. No such relations are known for quantum secret-sharing schemes. In this paper we take the first steps toward a matroidal characterization of quantum-secret-sharing schemes. In addition to providing a new perspective on quantum-secret-sharing schemes, this characterization has important benefits. While previous work has shown how to construct quantum-secret-sharing schemes for general access structures, these schemes are not claimed to be efficient. In this context the present results prove to be useful; they enable us to construct efficient quantum-secret-sharing schemes for many general access structures. More precisely, we show that an identically self-dual matroid that is representable over a finite field induces a pure-state quantum-secret-sharing scheme with information rate 1.
NASA Astrophysics Data System (ADS)
Nguyen, Ngoc Anh; Nguyen, Xuan Hai; Pham, Dinh Khang; Nguyen, Quang Hung; Ho, Huu Thang
2017-08-01
This paper provides the updated information on the level scheme of 172Yb nucleus studied via 171Yb(nth, γ) reaction using the gamma-gamma coincidence spectrometer at Dalat Nuclear Research Institute (Viet Nam). The latter is used because of its advantages in achieving the low Compton background as well as in identifying the correlated gamma transitions. We have detected in total the energies and intensities of 128 two-step gamma cascades corresponding to 79 primary transitions. By comparing the measured data with those extracted from the ENSDF library, 61 primary gamma transitions and corresponding energy levels together with 20 secondary gamma transitions are found to be the same as the ENSDF data. Beside that, 18 additional primary gamma transitions and corresponding energy levels plus 108 secondary ones are not found to currently exist in this library and they are therefore considered as the new data.
Rapid Parameterization Schemes for Aircraft Shape Optimization
NASA Technical Reports Server (NTRS)
Li, Wu
2012-01-01
A rapid shape parameterization tool called PROTEUS is developed for aircraft shape optimization. This tool can be applied directly to any aircraft geometry that has been defined in PLOT3D format, with the restriction that each aircraft component must be defined by only one data block. PROTEUS has eight types of parameterization schemes: planform, wing surface, twist, body surface, body scaling, body camber line, shifting/scaling, and linear morphing. These parametric schemes can be applied to two types of components: wing-type surfaces (e.g., wing, canard, horizontal tail, vertical tail, and pylon) and body-type surfaces (e.g., fuselage, pod, and nacelle). These schemes permit the easy setup of commonly used shape modification methods, and each customized parametric scheme can be applied to the same type of component for any configuration. This paper explains the mathematics for these parametric schemes and uses two supersonic configurations to demonstrate the application of these schemes.
How can conceptual schemes change teaching?
NASA Astrophysics Data System (ADS)
Wickman, Per-Olof
2012-03-01
Lundqvist, Almqvist and Östman describe a teacher's manner of teaching and the possible consequences it may have for students' meaning making. In doing this the article examines a teacher's classroom practice by systematizing the teacher's transactions with the students in terms of certain conceptual schemes, namely the epistemological moves, educational philosophies and the selective traditions of this practice. In connection to their study one may ask how conceptual schemes could change teaching. This article examines how the relationship of the conceptual schemes produced by educational researchers to educational praxis has developed from the middle of the last century to today. The relationship is described as having been transformed in three steps: (1) teacher deficit and social engineering, where conceptual schemes are little acknowledged, (2) reflecting practitioners, where conceptual schemes are mangled through teacher practice to aid the choices of already knowledgeable teachers, and (3) the mangling of the conceptual schemes by researchers through practice with the purpose of revising theory.
A cascaded coding scheme for error control
NASA Technical Reports Server (NTRS)
Kasami, T.; Lin, S.
1985-01-01
A cascaded coding scheme for error control was investigated. The scheme employs a combination of hard and soft decisions in decoding. Error performance is analyzed. If the inner and outer codes are chosen properly, extremely high reliability can be attained even for a high channel bit-error-rate. Some example schemes are studied which seem to be quite suitable for satellite down-link error control.
A cascaded coding scheme for error control
NASA Technical Reports Server (NTRS)
Shu, L.; Kasami, T.
1985-01-01
A cascade coding scheme for error control is investigated. The scheme employs a combination of hard and soft decisions in decoding. Error performance is analyzed. If the inner and outer codes are chosen properly, extremely high reliability can be attained even for a high channel bit-error-rate. Some example schemes are evaluated. They seem to be quite suitable for satellite down-link error control.
Curvilinear bicubic spline fit interpolation scheme
NASA Technical Reports Server (NTRS)
Chi, C.
1973-01-01
Modification of the rectangular bicubic spline fit interpolation scheme so as to make it suitable for use with a polar grid pattern. In the proposed modified scheme the interpolation function is expressed in terms of the radial length and the arc length, and the shape of the patch, which is a wedge or a truncated wedge, is taken into account implicitly. Examples are presented in which the proposed interpolation scheme was used to reproduce the equations of a hemisphere.
Curvilinear bicubic spline fit interpolation scheme
NASA Technical Reports Server (NTRS)
Chi, C.
1973-01-01
Modification of the rectangular bicubic spline fit interpolation scheme so as to make it suitable for use with a polar grid pattern. In the proposed modified scheme the interpolation function is expressed in terms of the radial length and the arc length, and the shape of the patch, which is a wedge or a truncated wedge, is taken into account implicitly. Examples are presented in which the proposed interpolation scheme was used to reproduce the equations of a hemisphere.
Short Signature Scheme From Bilinear Pairings
2010-11-01
model. 3.3 Efficiency We compare our signature scheme with the BLS scheme and ZSS scheme from the implementation point of view. PO, SM , PA, Squ, Inv, MTP ...1 SM 1 SM 2 SM Signing 1 MTP , 1 SM 1 H, 1 Inv, 1 SM 1 H, 1 Squ, 1 Inv, 1 SM Verification 1 MTP , 2 PO 1 H, 1 SM , 1 PO 1 H, 1 Squ, 1 SM , 2 PA, 1 PO
A dispersion reducing convective finite difference scheme
NASA Astrophysics Data System (ADS)
Matus, R. J.; Hindman, R. G.
1986-01-01
A one-parameter family of finite difference schemes for systems of convective equations has been developed and applied to the inviscid Burgers' equation and the one-dimensional, unsteady Euler equations. The parameter, alpha, may be chosen in a way to reduce the phase error of the numerical solution compared to other commonly used second order difference schemes, and computational results are included which show the ability of the scheme, called the alpha-scheme in this paper, to calculate solutions which contain discontinuities with very little oscillation. For linear one-dimensional problems, the scheme reduces to Fromm's zero average phase error method, but the present scheme differs from Fromm's in that it is easily applied to nonlinear systems of equations such as the Euler equations describing inviscid fluid flow. A modified MacCormack scheme and Warming and Beam's predictor-corrector upwind scheme are also members of the family of schemes which can be retrieved for particular choices of the parameter, alpha.
Nonlinearly stable compact schemes for shock calculations
NASA Technical Reports Server (NTRS)
Cockburn, Bernardo; Shu, Chi-Wang
1992-01-01
The applications of high-order, compact finite difference methods in shock calculations are discussed. The main concern is to define a local mean which will serve as a reference for introducing a local nonlinear limiting to control spurious numerical oscillations while maintaining the formal accuracy of the scheme. For scalar conservation laws, the resulting schemes can be proven total-variation stable in one space dimension and maximum-norm stable in multiple space dimensions. Numerical examples are shown to verify accuracy and stability of such schemes for problems containing shocks. These ideas can also be applied to other implicit schemes such as the continuous Galerkin finite element methods.
ID-based encryption scheme with revocation
NASA Astrophysics Data System (ADS)
Othman, Hafizul Azrie; Ismail, Eddie Shahril
2017-04-01
In 2015, Meshram proposed an efficient ID-based cryptographic encryption based on the difficulty of solving discrete logarithm and integer-factoring problems. The scheme was pairing free and claimed to be secure against adaptive chosen plaintext attacks (CPA). Later, Tan et al. proved that the scheme was insecure by presenting a method to recover the secret master key and to obtain prime factorization of modulo n. In this paper, we propose a new pairing-free ID-based encryption scheme with revocation based on Meshram's ID-based encryption scheme, which is also secure against Tan et al.'s attacks.
On Tenth Order Central Spatial Schemes
Sjogreen, B; Yee, H C
2007-05-14
This paper explores the performance of the tenth-order central spatial scheme and derives the accompanying energy-norm stable summation-by-parts (SBP) boundary operators. The objective is to employ the resulting tenth-order spatial differencing with the stable SBP boundary operators as a base scheme in the framework of adaptive numerical dissipation control in high order multistep filter schemes of Yee et al. (1999), Yee and Sj{umlt o}green (2002, 2005, 2006, 2007), and Sj{umlt o}green and Yee (2004). These schemes were designed for multiscale turbulence flows including strong shock waves and combustion.
On central-difference and upwind schemes
NASA Technical Reports Server (NTRS)
Swanson, R. C.; Turkel, Eli
1990-01-01
A class of numerical dissipation models for central-difference schemes constructed with second- and fourth-difference terms is considered. The notion of matrix dissipation associated with upwind schemes is used to establish improved shock capturing capability for these models. In addition, conditions are given that guarantee that such dissipation models produce a Total Variation Diminishing (TVD) scheme. Appropriate switches for this type of model to ensure satisfaction of the TVD property are presented. Significant improvements in the accuracy of a central-difference scheme are demonstrated by computing both inviscid and viscous transonic airfoil flows.
NASA Technical Reports Server (NTRS)
Patterson, James D.
1996-01-01
We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.
Seyfert galaxies and ``Unified Scheme''
NASA Astrophysics Data System (ADS)
Pashchenko, I. N.; Pilipenko, S. V.; Vitrishchak, V. M.
2011-01-01
From spectroscopic point of view Seyfert galaxies (as other Active Galactic Nuclei --- AGN) basically are subdivided into two types: with and without broad permitted emission lines in their optical spectra (so called type I and type II Seyfert galaxies or AGNs). One of the most fundumental idea concerning AGN is that observed AGN type (I or II) is determined by inclination angle of AGN to the line of sight (LOS). At high inclination angles LOS crosses dusty torus which absorbs and scatters line emission. But in some recent papers the differences in close (<100 kpc) environment of SyI and SyII (SyII have more close companions), which are incompatible with Unification Scheme, were found and the possibility of physical (intrinsic) differences between Seyfert I and II was discussed. It was shown that this difference could be due to selection effects caused by the sample criteria. We sampled SyI and SyII galaxies from the Sloan Digital Sky Survey (SDSS) on the basis of their emission line properties thus excluding selection and discuss the properties of the environment of Seyfert galaxies.
Energy levels and radiative rates for transitions in B-like to F-like Kr ions (Kr XXXII-XXVIII)
Aggarwal, K.M. Keenan, F.P.; Lawson, K.D.
2008-05-15
Energy levels, radiative rates, oscillator strengths, line strengths, and lifetimes have been calculated for transitions in B-like to F-like Kr ions, Kr XXXIII-XXVIII. For the calculations, the fully relativistic GRASP code has been adopted, and results are reported for all electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) transitions among the lowest 125, 236, 272, 226, and 113 levels of Kr XXXII, Kr XXXI, Kr XXX, Kr XXIX, and Kr XXVIII, respectively, belonging to the n {<=} 3 configurations. Comparisons are made with earlier available theoretical and experimental results, and some discrepancies have been noted and explained.
Sekatskii, S. K.
2007-05-15
We note that an equation governing the dynamics of a polarizable linear polar molecule in a dc electric field coincides with one of two equations describing a hydrogen atom in the prolate spheroidal coordinate system. Using this analogy, as well as the known algebra of the angular momentum and Runge-Lenz-Pauli operators for the case of a hydrogen atom, the energy levels of a polarizable linear polar molecule in a dc electric field are calculated. For some cases, these energy values are exact.
Hong, J S; Lee, G I; Jin, X H; Kim, Y Y
2016-01-01
Providing of insufficient nutrients limits the potential growth of pig, while feeding of excessive nutrients increases the economic loss and causes environment pollution. For these reasons, phase feeding had been introduced in swine farm for improving animal production. This experiment was conducted to evaluate the effects of dietary energy levels and phase feeding by protein levels on growth performance, blood profiles and carcass characteristics in growing-finishing pigs. A total of 128 growing pigs ([Yorkshire × Landrace] × Duroc), averaging 26.62 ± 3.07 kg body weight, were assigned in a 2 × 4 factorial arrangement with 4 pigs per pen. The first factor was two dietary energy level (3,265 kcal of ME/kg or 3,365 kcal of ME/kg), and the second factor was four different levels of dietary protein by phase feeding (1growing(G)-2finishing(F) phases, 2G-2F phases, 2G-3F phases and 2G-3F phases with low CP requirement). In feeding trial, there was no significant difference in growth performance. The BUN concentration was decreased as dietary protein level decreased in 6 week and blood creatinine was increased in 13 week when pigs were fed diets with different dietary energy level. The digestibility of crude fat was improved as dietary energy levels increased and excretion of urinary nitrogen was reduced when low protein diet was provided. Chemical compositions of longissimus muscle were not affected by dietary treatments. In backfat thickness (P2) at 13 week, pigs fed high energy diet had thicker backfat thickness (P = 0.06) and pigs fed low protein diet showed the trend of backfat thinness reduction (P = 0.09). In addition, water holding capacity was decreased (P = 0.01) and cooking loss was increased (P = 0.07) as dietary protein level reduced. When pigs were fed high energy diet with low subdivision of phase feeding, days to 120 kg market weight was reached earlier compared to other treatments. Feeding the low energy diet
Shalashilin, Dmitrii V; Child, Mark S
2005-06-08
As a preliminary to future work on the behavior of atoms and molecules in strong time-dependent fields, we apply the coupled coherent-states (CCS) technique of multidimensional phase-space quantum dynamics to obtain Born-Oppenheimer energy levels of electrons in molecules. Unlike traditional approaches based on atomic and molecular-orbital basis sets and time-independent Schrodinger equation the CCS method exploits the solution of the time-dependent Schrodinger equation in the basis of Monte Carlo-selected trajectory-guided coherent states, which treat classical electron correlations exactly. In addition the CCS trajectories move over averaged potentials, which remove the Coulombic singularities.
Nutrient profiling schemes: overview and comparative analysis.
Garsetti, Marcella; de Vries, Jan; Smith, Maurice; Amosse, Amélie; Rolf-Pedersen, Nathalie
2007-12-01
Nutrient profiling is a discipline aimed at classifying foods based on their nutritional composition. So far, several profiling schemes have been proposed for varied purposes world-wide. Primary aim to inventory the main profiling schemes that have been developed so far (both applied and not) and to summarise their main aspects. Secondary aim to critically review a selection of them, to test their "performance" and to evaluate their strengths and weaknesses. Scientific and popular search engines were used for identifying profiling schemes. Schemes were described concisely by providing details on four main "Building Blocks" or factors: (1) Food category declination: category-wise or "across the board"; (2) Reference amount: 100 g, 100 kcal; serving; (3) Cut-off use: thresholds or scores; (4) Nutrients Selection: balance between positive and negative nutrients and number of them. The "performance" analysis was done by testing how the selected schemes classify a sample of food. Profiling schemes display considerable variation based on the underlying approach, format and content. Moreover, the rationale of the schemes largely varies and seems to be inspired by either nutrient recommendations or regulations figures. When tested for "performance", the five selected schemes classify in the same way foods having either a very "positive" or a very "negative" nutrient profile, whereas they give inconsistent results for food products with intermediate characteristics. Strengths and weaknesses analysis shows the difficulty of finding schemes combining qualities such as simplicity, scientific relevance, ability to cope with changes in nutrient recommendations. Current proposed profiling schemes exhibit a wide range of differences both in terms of approaches and "performance". Nutrition scientists have now the challenge to develop the "ideal scheme" that, in our view, will have to be strict enough to ensure consumer protection but also flexible enough to encourage food industry
Modified Mean-Pyramid Coding Scheme
NASA Technical Reports Server (NTRS)
Cheung, Kar-Ming; Romer, Richard
1996-01-01
Modified mean-pyramid coding scheme requires transmission of slightly fewer data. Data-expansion factor reduced from 1/3 to 1/12. Schemes for progressive transmission of image data transmitted in sequence of frames in such way coarse version of image reconstructed after receipt of first frame and increasingly refined version of image reconstructed after receipt of each subsequent frame.
Practical formulation of a positively conservative scheme
NASA Astrophysics Data System (ADS)
Obayashi, Shigeru; Wada, Yasuhiro
1994-05-01
Approximate Riemann solvers have been highly successful for computing the Euler/Navier-Stokes equations, but linearized Riemann solvers are known to fail occasionally by predicting non-physical states with negative density or internal energy. Positively conservative schemes, in contrast, guarantee physical solutions from realistic input. The Harten-Lax-van Leer-Einfeldt (HLLE) scheme is a typical example of a positively conservative scheme. However, the HLLE scheme is highly dissipative at contact discontinuities and shear layers and thus it is not applicable to practicle simulations. An existing modification to the HLLE scheme, known as HLLEM, enhances the resolution to that of the Roe scheme. However, this modification violates the positivity of density and internal energy. Precise derivation of the modification yields a quatratic inequality and thus requires a case-by-case treatment. This Note describes a new, modified HLLE scheme that satisfies the positively conservative condition approximately. Sample computationa are included to demonstrate the resolution and the robustness of the scheme.
Eno-Osher schemes for Euler equations
NASA Technical Reports Server (NTRS)
Vandervegt, Jacobus J.
1992-01-01
The combination of the Osher approximate Riemann solver for the Euler equations and various ENO schemes is discussed for one-dimensional flow. The three basic approaches, viz. the ENO scheme using primitive variable reconstruction, either with Cauchy-Kowalewski procedure for time integration or the TVD Runge-Kutta scheme, and the flux-ENO method are tested on different shock tube cases. The shock tube cases were chosen to present a serious challenge to the ENO schemes in order to test their ability to capture flow discontinuities, such as shocks. Also the effect of the ordering of the eigen values, viz. natural or reversed ordering, in the Osher scheme is investigated. The ENO schemes are tested up to fifth order accuracy in space and time. The ENO-Osher scheme using the Cauchy-Kowalewski procedure for time integration is found to be the most accurate and robust compared with the other methods and is also computationally efficient. The tests showed that the ENO schemes perform reasonably well, but have problems in cases where two discontinuities are close together. In that case there are not enough points in the smooth part of the flow to create a non-oscillatory interpolation.
Finite volume renormalization scheme for fermionic operators
Monahan, Christopher; Orginos, Kostas
2013-11-01
We propose a new finite volume renormalization scheme. Our scheme is based on the Gradient Flow applied to both fermion and gauge fields and, much like the Schr\\"odinger functional method, allows for a nonperturbative determination of the scale dependence of operators using a step-scaling approach. We give some preliminary results for the pseudo-scalar density in the quenched approximation.
Modeling Students' Mathematics Using Steffe's Fraction Schemes
ERIC Educational Resources Information Center
Norton, Anderson H.; McCloskey, Andrea V.
2008-01-01
Each year, more teachers learn about the successful intervention program known as Math Recovery (USMRC 2008; Wright 2003). The program uses Steffe's whole-number schemes to model, understand, and support children's development of whole-number reasoning. Readers are probably less familiar with Steffe's fraction schemes, which have proven similarly…
Phase calibration scheme for a ``T'' array
NASA Astrophysics Data System (ADS)
Ramesh, R.; Subramanian, K. R.; Sastry, Ch. V.
1999-10-01
A calibration scheme based on closure and redundancy techniques is described for correcting the phase errors in the complex visibilities observed with a T-shaped radio interferometer array. Practical details of the scheme are illustrated with reference to the Gauribidanur radioheliograph (GRH).
A Resilient Quantum Secret Sharing Scheme
NASA Astrophysics Data System (ADS)
Maitra, Arpita; Paul, Goutam
2015-02-01
A resilient secret sharing scheme is supposed to generate the secret correctly even after some shares are damaged. In this paper, we show how quantum error correcting codes can be exploited to design a resilient quantum secret sharing scheme, where a quantum state is shared among more than one parties.
Localization scheme for relativistic spinors
NASA Astrophysics Data System (ADS)
Ciupka, J.; Hanrath, M.; Dolg, M.
2011-12-01
A new method to determine localized complex-valued one-electron functions in the occupied space is presented. The approach allows the calculation of localized orbitals regardless of their structure and of the entries in the spinor coefficient matrix, i.e., one-, two-, and four-component Kramers-restricted or unrestricted one-electron functions with real or complex expansion coefficients. The method is applicable to localization schemes that maximize (or minimize) a functional of the occupied spinors and that use a localization operator for which a matrix representation is available. The approach relies on the approximate joint diagonalization (AJD) of several Hermitian (symmetric) matrices which is utilized in electronic signal processing. The use of AJD in this approach has the advantage that it allows a reformulation of the localization criterion on an iterative 2 × 2 pair rotating basis in an analytical closed form which has not yet been described in the literature for multi-component (complex-valued) spinors. For the one-component case, the approach delivers the same Foster-Boys or Pipek-Mezey localized orbitals that one obtains from standard quantum chemical software, whereas in the multi-component case complex-valued spinors satisfying the selected localization criterion are obtained. These localized spinors allow the formulation of local correlation methods in a multi-component relativistic framework, which was not yet available. As an example, several heavy and super-heavy element systems are calculated using a Kramers-restricted self-consistent field and relativistic two-component pseudopotentials in order to investigate the effect of spin-orbit coupling on localization.
Efficient DSMC collision-partner selection schemes.
Gallis, Michail A.; Torczynski, John Robert
2010-05-01
The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.
The basic function scheme of polynomial type
WU, Wang-yi; Lin, Guang
2009-12-01
A new numerical method---Basic Function Method is proposed. This method can directly discrete differential operator on unstructured grids. By using the expansion of basic function to approach the exact function, the central and upwind schemes of derivative are constructed. By using the second-order polynomial as basic function and applying the technique of flux splitting method and the combination of central and upwind schemes to suppress the non-physical fluctuation near the shock wave, the second-order basic function scheme of polynomial type for solving inviscid compressible flow numerically is constructed in this paper. Several numerical results of many typical examples for two dimensional inviscid compressible transonic and supersonic steady flow illustrate that it is a new scheme with high accuracy and high resolution for shock wave. Especially, combining with the adaptive remeshing technique, the satisfactory results can be obtained by these schemes.
Efficient DSMC collision-partner selection schemes.
Gallis, Michail A.; Torczynski, John Robert
2010-07-01
The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.
A Novel Quantum Proxy Blind Signature Scheme
NASA Astrophysics Data System (ADS)
Guo, Wei; Xie, Shu-Cui; Zhang, Jian-Zhong
2017-05-01
A novel quantum proxy blind signature scheme is proposed. In this scheme, a special type of non-maximally entangled three-qubit state is introduced as a quantum channel, which can realize perfect teleportation. The message sender U blinds his message by means of preparing two groups of non-orthogonal single-photon states. According to the original signer Charlie's delegation message, the proxy signer Alice generates a corresponding signature. The arbitrator Trent can help the receiver Bob verify the signature, and also prevent Bob from doing any damage. The above-mentioned advantages make this scheme different from some existing schemes. It is showed that our scheme has the properties of undeniability, unforgeability, blindness, untraceability. Moreover, it is free from intercept-resend attack.
A Novel Quantum Proxy Blind Signature Scheme
NASA Astrophysics Data System (ADS)
Guo, Wei; Xie, Shu-Cui; Zhang, Jian-Zhong
2017-02-01
A novel quantum proxy blind signature scheme is proposed. In this scheme, a special type of non-maximally entangled three-qubit state is introduced as a quantum channel, which can realize perfect teleportation. The message sender U blinds his message by means of preparing two groups of non-orthogonal single-photon states. According to the original signer Charlie's delegation message, the proxy signer Alice generates a corresponding signature. The arbitrator Trent can help the receiver Bob verify the signature, and also prevent Bob from doing any damage. The above-mentioned advantages make this scheme different from some existing schemes. It is showed that our scheme has the properties of undeniability, unforgeability, blindness, untraceability. Moreover, it is free from intercept-resend attack.
A novel key management scheme using biometrics
NASA Astrophysics Data System (ADS)
Sui, Yan; Yang, Kai; Du, Yingzi; Orr, Scott; Zou, Xukai
2010-04-01
Key management is one of the most important issues in cryptographic systems. Several important challenges in such a context are represented by secure and efficient key generation, key distribution, as well as key revocation. Addressing such challenges requires a comprehensive solution which is robust, secure and efficient. Compared to traditional key management schemes, key management using biometrics requires the presence of the user, which can reduce fraud and protect the key better. In this paper, we propose a novel key management scheme using iris based biometrics. Our newly proposed scheme outperforms traditional key management schemes as well as some existing key-binding biometric schemes in terms of security, diversity and/or efficiency.
Lee, Min-Woo; Kim, Jae-Yup; Son, Hae Jung; Kim, Jin Young; Kim, BongSoo; Kim, Honggon; Lee, Doh-Kwon; Kim, Kyungkon; Lee, Duck-Hyung; Ko, Min Jae
2015-01-01
A molecular design is presented for tailoring the energy levels in D-π-A organic dyes through fluorination of their acceptor units, which is aimed at achieving efficient dye-sensitized solar cells (DSSCs). This is achieved by exploiting the chemical structure of common D-π-A organic dyes and incorporating one or two fluorine atoms at the ortho-positions of the cyanoacetic acid as additional acceptor units. As the number of incorporated fluorine atoms increases, the LUMO energy level of the organic dye is gradually lowered due to the electron-withdrawing effect of fluorine, which ultimately results in a gradual reduction of the HOMO-LUMO energy gap and an improvement in the spectral response. Systematic investigation of the effects of incorporating fluorine on the photovoltaic properties of DSSCs reveals an upshift in the conduction-band potential of the TiO2 electrode during impedance analysis; however, the incorporation of fluorine also results in an increased electron recombination rate, leading to a decrease in the open-circuit voltage (Voc). Despite this limitation, the conversion efficiency is gradually enhanced as the number of incorporated fluorine atoms is increased, which is attributed to the highly improved spectral response and photocurrent. PMID:25591722
NASA Astrophysics Data System (ADS)
Yun, Dong-Jin; Shin, Weon-Ho; Bulliard, Xavier; Park, Jong Hwan; Kim, Seyun; Chung, Jae Gwan; Kim, Yongsu; Heo, Sung; Kim, Seong Heon
2016-08-01
A novel, direct method for the characterization of the energy level alignments at bulk-heterojunction (BHJ)/electrode interfaces on the basis of electronic spectroscopy measurements is proposed. The home-made in situ photoemission system is used to perform x-ray/ultraviolet photoemission spectroscopy (XPS/UPS), reflection electron energy loss spectroscopy (REELS) and inverse photoemission spectroscopy of organic-semiconductors (OSCs) deposited onto a Au substrate. Through this analysis system, we are able to obtain the electronic structures of a boron subphthalocyanine chloride:fullerene (SubPC:C60) BHJ and those of the separate OSC/electrode structures (SubPC/Au and C60/Au). Morphology and chemical composition analyses confirm that the original SubPC and C60 electronic structures remain unchanged in the electrodes prepared. Using this technique, we ascertain that the position and area of the nearest peak to the Fermi energy (EF = 0 eV) in the UPS (REELS) spectra of SubPC:C60 BHJ provide information on the highest occupied molecular orbital level (optical band gap) and combination ratio of the materials, respectively. Thus, extracting the adjusted spectrum from the corresponding SubPC:C60 BHJ UPS (REELS) spectrum reveals its electronic structure, equivalent to that of the C60 materials. This novel analytical approach allows complete energy-level determination for each combination ratio by separating its electronic structure information from the BHJ spectrum.
Hamasha, Safeia
2013-11-15
The fully relativistic configuration interaction method of the FAC code is used to calculate atomic data for multipole transitions in Mg-like Au (Au{sup 67+}) and Al-like Au (Au{sup 66+}) ions. Generated atomic data are important in the modeling of M-shell spectra for heavy Au ions and Au plasma diagnostics. Energy levels, oscillator strengths and transition rates are calculated for electric-dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) for transitions between excited and ground states 3l−nl{sup ′}, such that n=4,5,6,7. The local central potential is derived using the Dirac–Fock–Slater method. Correlation effects to all orders are considered by the configuration interaction expansion. All relativistic effects are included in the calculations. Calculated energy levels are compared against published values that were calculated using the multi-reference many body perturbation theory, which includes higher order QED effects. Favorable agreement was observed, with less than 0.15% difference.
Abou El-Maaref, A.; Uosif, M.A.M.; Allam, S.H.; El-Sherbini, Th.M.
2012-07-15
Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for transitions among the terms belonging to 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p, 3s{sup 2}3p4d, 3s{sup 2}3p5s and 3s{sup 2}3p5p configurations of silicon-like ions P II, S III, Cl IV, Ar V and K VI have been calculated using configuration-interaction version 3 (CIV3). We compared our data with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels are also given.
NASA Astrophysics Data System (ADS)
Aggarwal, Kanti M.; Keenan, Francis P.
2013-04-01
We report calculations of energy levels, radiative rates and electron impact excitation cross sections and rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV. The grasp (general-purpose relativistic atomic structure package) is adopted for calculating energy levels and radiative rates. For determining the collision strengths, and subsequently the excitation rates, the Dirac atomic R-matrix code (darc) is used. Oscillator strengths, radiative rates and line strengths are reported for all E1, E2, M1 and M2 transitions among the lowest 49 levels of each ion. Additionally, theoretical lifetimes are provided for all 49 levels of the above five ions. Collision strengths are averaged over a Maxwellian velocity distribution and the effective collision strengths obtained listed over a wide temperature range up to 108 K. Comparisons are made with similar data obtained using the flexible atomic code (fac) to highlight the importance of resonances, included in calculations with darc, in the determination of effective collision strengths. Discrepancies between the collision strengths from darc and fac, particularly for some forbidden transitions, are also discussed. Finally, discrepancies between the present results for effective collision strengths with the darc code and earlier semi-relativistic R-matrix data are noted over a wide range of electron temperatures for many transitions in all ions.
Kwon, Hyuck Hoon; Choi, Sun Chul; Lee, Won-Yong; Jung, Jae Yoon; Park, Gyeong-Hun
2017-09-04
Enlarged facial pores can be an early manifestation of skin aging and they are a common aesthetic concern for Asians. However, studies of improving the appearance of enlarged pores have been limited. The authors aimed to study the application of CO2 fractional laser treatment in patients with enlarged facial pores. A total of 32 patients with dilated facial pores completed 3 consecutive sessions of low energy level treatments with a fractional CO2 laser at 4-week intervals. Image analysis was performed to calculate the number of enlarged pores before each treatment session and 12 weeks after the final treatment. After application of laser treatments, there was a significant decrease in the number of enlarged pores. The mean number of enlarged pores was decreased by 28.8% after the second session and by 54.5% at post-treatment evaluation. Post-treatment side effects were mild and transitory. Histological and immunohistochemical analyses demonstrated clear increases in the number of collagen fibers and the expression of transforming growth factor-β1. The short-term results showed that treatment with low energy level CO2 fractional laser therapy could be a safe and effective option for patients with Fitzpatrick skin Types III and IV who are concerned with enlarged pores.
Feldman, U.; Doschek, G.A. . E-mail: george.doschek@nrl.navy.mil
2007-09-15
We list observed parity-forbidden and spin-forbidden lines in the 500-1600 A range emitted by solar coronal plasmas and derive improved energy levels from their wavelengths. The lines, emitted by astrophysical abundant elements, belong to transitions within the ground configurations of the type ns{sup 2} np {sup k}, for n = 2, 3 and k = 0-5, and between the lowest term of the first excited configuration 2s2p {sup k+1} and the 2s{sup 2}2p {sup k} ground configurations for k = 0, 1, 2. For each line we give the newly measured wavelength, and the measured or predicted wavelength from the NIST Atomic Spectra Database (ASD) (which except for a few cases includes the previously reported compilation of Kaufman and Sugar [J. Phys. Chem. Ref. Data 15 (1986) 321]), and the values of the transition probability taken from the ASD and CHIANTI database. The list contains measured wavelengths of 136 lines of which over 100 were not available for the Kaufman and Sugar compilation. In addition we provide energy levels that were derived from the reported lines.
NASA Astrophysics Data System (ADS)
da Costa, D. R.; Chaves, Andrey; Zarenia, M.; Pereira, J. M.; Farias, G. A.; Peeters, F. M.
2014-02-01
We present a systematic study of the energy spectra of graphene quantum rings having different geometries and edge types in the presence of a perpendicular magnetic field. Results are obtained within the tight-binding (TB) and Dirac models and we discuss which features of the former can be recovered by using the approximations imposed by the latter. Energy levels of graphene quantum rings obtained by diagonalizing the TB Hamiltonian are demonstrated to be strongly dependent on the rings geometry and the microscopical structure of the edges. This makes it difficult to recover those spectra by the existing theories that are based on the continuum (Dirac) model. Nevertheless, our results show that both approaches (i.e., TB and Dirac model) may provide similar results, but only for very specific combinations of ring geometry and edge types. The results obtained by a simplified model describing an infinitely thin circular Dirac ring show good agreement with those obtained for hexagonal and rhombus armchair graphene rings within the TB model. Moreover, we show that the energy levels of a circular quantum ring with an infinite mass boundary condition obtained within the Dirac model agree with those for a ring defined by a ring-shaped staggered potential obtained within the TB model.
Towards a genuinely multi-dimensional upwind scheme
NASA Technical Reports Server (NTRS)
Powell, Kenneth G.; Vanleer, Bram; Roe, Philip L.
1990-01-01
Methods of incorporating multi-dimensional ideas into algorithms for the solution of Euler equations are presented. Three schemes are developed and tested: a scheme based on a downwind distribution, a scheme based on a rotated Riemann solver and a scheme based on a generalized Riemann solver. The schemes show an improvement over first-order, grid-aligned upwind schemes, but the higher-order performance is less impressive. An outlook for the future of multi-dimensional upwind schemes is given.
Towards an "All Speed" Unstructured Upwind Scheme
NASA Technical Reports Server (NTRS)
Loh, Ching Y.; Jorgenson, Philip C.E.
2009-01-01
In the authors previous studies [1], a time-accurate, upwind finite volume method (ETAU scheme) for computing compressible flows on unstructured grids was proposed. The scheme is second order accurate in space and time and yields high resolution in the presence of discontinuities. The scheme features a multidimensional limiter and multidimensional numerical dissipation. These help to stabilize the numerical process and to overcome the annoying pathological behaviors of upwind schemes. In the present paper, it will be further shown that such multidimensional treatments also lead to a nearly all-speed or Mach number insensitive upwind scheme. For flows at very high Mach number, e.g., 10, local numerical instabilities or the pathological behaviors are suppressed, while for flows at very low Mach number, e.g., 0.02, computation can be directly carried out without invoking preconditioning. For flows in different Mach number regimes, i.e., low, medium, and high Mach numbers, one only needs to adjust one or two parameters in the scheme. Several examples with low and high Mach numbers are demonstrated in this paper. Thus, the ETAU scheme is applicable to a broad spectrum of flow regimes ranging from high supersonic to low subsonic, appropriate for both CFD (computational fluid dynamics) and CAA (computational aeroacoustics).
Ponzi scheme diffusion in complex networks
NASA Astrophysics Data System (ADS)
Zhu, Anding; Fu, Peihua; Zhang, Qinghe; Chen, Zhenyue
2017-08-01
Ponzi schemes taking the form of Internet-based financial schemes have been negatively affecting China's economy for the last two years. Because there is currently a lack of modeling research on Ponzi scheme diffusion within social networks yet, we develop a potential-investor-divestor (PID) model to investigate the diffusion dynamics of Ponzi scheme in both homogeneous and inhomogeneous networks. Our simulation study of artificial and real Facebook social networks shows that the structure of investor networks does indeed affect the characteristics of dynamics. Both the average degree of distribution and the power-law degree of distribution will reduce the spreading critical threshold and will speed up the rate of diffusion. A high speed of diffusion is the key to alleviating the interest burden and improving the financial outcomes for the Ponzi scheme operator. The zero-crossing point of fund flux function we introduce proves to be a feasible index for reflecting the fast-worsening situation of fiscal instability and predicting the forthcoming collapse. The faster the scheme diffuses, the higher a peak it will reach and the sooner it will collapse. We should keep a vigilant eye on the harm of Ponzi scheme diffusion through modern social networks.
Symmetric weak ternary quantum homomorphic encryption schemes
NASA Astrophysics Data System (ADS)
Wang, Yuqi; She, Kun; Luo, Qingbin; Yang, Fan; Zhao, Chao
2016-03-01
Based on a ternary quantum logic circuit, four symmetric weak ternary quantum homomorphic encryption (QHE) schemes were proposed. First, for a one-qutrit rotation gate, a QHE scheme was constructed. Second, in view of the synthesis of a general 3 × 3 unitary transformation, another one-qutrit QHE scheme was proposed. Third, according to the one-qutrit scheme, the two-qutrit QHE scheme about generalized controlled X (GCX(m,n)) gate was constructed and further generalized to the n-qutrit unitary matrix case. Finally, the security of these schemes was analyzed in two respects. It can be concluded that the attacker can correctly guess the encryption key with a maximum probability pk = 1/33n, thus it can better protect the privacy of users’ data. Moreover, these schemes can be well integrated into the future quantum remote server architecture, and thus the computational security of the users’ private quantum information can be well protected in a distributed computing environment.
A Real Quantum Designated Verifier Signature Scheme
NASA Astrophysics Data System (ADS)
Shi, Wei-Min; Zhou, Yi-Hua; Yang, Yu-Guang
2015-09-01
The effectiveness of most quantum signature schemes reported in the literature can be verified by a designated person, however, those quantum signature schemes aren't the real traditional designated verifier signature schemes, because the designated person hasn't the capability to efficiently simulate a signature which is indistinguishable from a signer, which cannot satisfy the requirements in some special environments such as E-voting, call for tenders and software licensing. For solving this problem, a real quantum designated verifier signature scheme is proposed in this paper. According to the property of unitary transformation and quantum one-way function, only a verifier designated by a signer can verify the "validity of a signature" and the designated verifier cannot prove to a third party that the signature was produced by the signer or by himself through a transcript simulation algorithm. Moreover, the quantum key distribution and quantum encryption algorithm guarantee the unconditional security of this scheme. Analysis results show that this new scheme satisfies the main security requirements of designated verifier signature scheme and the major attack strategies.
Atomic Energy Levels in Crystals
1961-02-24
groups at liquid air temperature, are summarized in his to the red and increased separation of the lines paper of 1908. In this same year, Becquerel...effects at liquid hydrogen temperatures, and ature lines" disappear, while others appear or mneasurenments at liquid helium temperatures were become more...cases, almost out of the question for desk Bl,: 13+> and 1+> B2,:I1-> and 13->. calculators. 7. Bibliography 1905 obtainable with liquid hydrogen, and
Deitmar schemes, graphs and zeta functions
NASA Astrophysics Data System (ADS)
Mérida-Angulo, Manuel; Thas, Koen
2017-07-01
In Thas (2014) it was explained how one can naturally associate a Deitmar scheme (which is a scheme defined over the field with one element, F1) to a so-called ;loose graph; (which is a generalization of a graph). Several properties of the Deitmar scheme can be proven easily from the combinatorics of the (loose) graph, and known realizations of objects over F1 such as combinatorial F1-projective and F1-affine spaces exactly depict the loose graph which corresponds to the associated Deitmar scheme. In this paper, we first modify the construction of loc. cit., and show that Deitmar schemes which are defined by finite trees (with possible end points) are ;defined over F1; in Kurokawa's sense; we then derive a precise formula for the Kurokawa zeta function for such schemes (and so also for the counting polynomial of all associated Fq-schemes). As a corollary, we find a zeta function for all such trees which contains information such as the number of inner points and the spectrum of degrees, and which is thus very different than Ihara's zeta function (which is trivial in this case). Using a process called ;surgery,; we show that one can determine the zeta function of a general loose graph and its associated {Deitmar, Grothendieck}-schemes in a number of steps, eventually reducing the calculation essentially to trees. We study a number of classes of examples of loose graphs, and introduce the Grothendieck ring ofF1-schemes along the way in order to perform the calculations. Finally, we include a computer program for performing more tedious calculations, and compare the new zeta function to Ihara's zeta function for graphs in a number of examples.
A Spatial Domain Quantum Watermarking Scheme
NASA Astrophysics Data System (ADS)
Wei, Zhan-Hong; Chen, Xiu-Bo; Xu, Shu-Jiang; Niu, Xin-Xin; Yang, Yi-Xian
2016-07-01
This paper presents a spatial domain quantum watermarking scheme. For a quantum watermarking scheme, a feasible quantum circuit is a key to achieve it. This paper gives a feasible quantum circuit for the presented scheme. In order to give the quantum circuit, a new quantum multi-control rotation gate, which can be achieved with quantum basic gates, is designed. With this quantum circuit, our scheme can arbitrarily control the embedding position of watermark images on carrier images with the aid of auxiliary qubits. Besides reversely acting the given quantum circuit, the paper gives another watermark extracting algorithm based on quantum measurements. Moreover, this paper also gives a new quantum image scrambling method and its quantum circuit. Differ from other quantum watermarking schemes, all given quantum circuits can be implemented with basic quantum gates. Moreover, the scheme is a spatial domain watermarking scheme, and is not based on any transform algorithm on quantum images. Meanwhile, it can make sure the watermark be secure even though the watermark has been found. With the given quantum circuit, this paper implements simulation experiments for the presented scheme. The experimental result shows that the scheme does well in the visual quality and the embedding capacity. Supported by the National Natural Science Foundation of China under Grant Nos. 61272514, 61170272, 61373131, 61121061, 61411146001, the program for New Century Excellent Talents under Grant No. NCET-13-0681, the National Development Foundation for Cryptological Research (Grant No. MMJJ201401012) and the Fok Ying Tung Education Foundation under Grant No. 131067, and the Shandong Provincial Natural Science Foundation of China under Grant No. ZR2013FM025
Xiao, Shengqiang; Stuart, Andrew C; Liu, Shubin; You, Wei
2009-07-01
Fusing bithiophene units with a benzo moiety, benzo[2,1-b:3,4-b']dithiophene (BDT), was projected by theoretical calculations to lower the highest occupied molecular orbital (HOMO) energy level of the resulting polymers compared with that of the bithiophene unit, which would enhance the open circuit voltage of bulk heterojunction photovoltaic cells fabricated from BDT-based polymers blended with PCBM. The homopolymer of BDT (HMPBDT) and alternating copolymer of BDT with 2,1,3-benzothiadiazole (PBDT-BT) were therefore synthesized and fully characterized. Both the homopolymer (HMPBDT) and the copolymer (PBDT-BT) were experimentally confirmed to have low HOMO energy levels (-5.70 eV for HMPBDT and -5.34 eV for PBDT-BT). Introducing the acceptor moiety (2,1,3-benzothiadiazole) successfully lowered the optical band gap of the copolymer from 2.31 eV (HMPBDT) to 1.78 eV (PBDT-BT). Bulk heterojunction photovoltaic devices were fabricated from blends of these structurally related polymers with PBCM to investigate the photovoltaic performances. The optimized device of HMPBDT:PCBM (1:3, 180 nm) exhibited an improved open circuit voltage (V(oc)) of 0.76 V, a short circuit current (J(sc)) of 0.34 mA/cm(2), and a fill factor (FF) of 0.40, offering an overall efficiency of 0.10%. The observed large phase separation of the thin film by AFM and the large band gap were accountable for the small current. The optimized device of PBDT-BT:PCBM (1:3, 55 nm) demonstrated a better efficiency of 0.6%, with V(oc) = 0.72 V, J(sc) = 2.06 mA/cm(2), and FF = 0.42. The much improved current was attributed to the lower bandgap and better film morphology. However, the low hole mobility limited the thickness of the PBDT-BT:PCBM film, making inaccessible the thicker film which would utilize more light and enhance the current. Further improvements are expected if the mobility and film morphology can be improved by the new materials design, together with low band gap and low HOMO energy level.
A classification scheme for chimera states
NASA Astrophysics Data System (ADS)
Kemeth, Felix P.; Haugland, Sindre W.; Schmidt, Lennart; Kevrekidis, Ioannis G.; Krischer, Katharina
2016-09-01
We present a universal characterization scheme for chimera states applicable to both numerical and experimental data sets. The scheme is based on two correlation measures that enable a meaningful definition of chimera states as well as their classification into three categories: stationary, turbulent, and breathing. In addition, these categories can be further subdivided according to the time-stationarity of these two measures. We demonstrate that this approach is both consistent with previously recognized chimera states and enables us to classify states as chimeras which have not been categorized as such before. Furthermore, the scheme allows for a qualitative and quantitative comparison of experimental chimeras with chimeras obtained through numerical simulations.
The Overseas Doctors Training Scheme: failing expectations.
Richards, T.
1994-01-01
The Overseas Doctors Training Scheme needs appraisal. Set up 10 years ago to improve the quality of postgraduate training that overseas (non-European) doctors receive in Britain, the scheme has been popular, but it is questionable how far it has achieved its aims. If Britain is to continue to employ large numbers of overseas doctors in training grades, both through the scheme and through independent arrangements, the apparent mismatch between their expectations and the reality of what Britain offers must be tackled. Images p1629-a PMID:7993422
Galilean invariant resummation schemes of cosmological perturbations
NASA Astrophysics Data System (ADS)
Peloso, Marco; Pietroni, Massimo
2017-01-01
Many of the methods proposed so far to go beyond Standard Perturbation Theory break invariance under time-dependent boosts (denoted here as extended Galilean Invariance, or GI). This gives rise to spurious large scale effects which spoil the small scale predictions of these approximation schemes. By using consistency relations we derive fully non-perturbative constraints that GI imposes on correlation functions. We then introduce a method to quantify the amount of GI breaking of a given scheme, and to correct it by properly tailored counterterms. Finally, we formulate resummation schemes which are manifestly GI, discuss their general features, and implement them in the so called Time-Flow, or TRG, equations.
A classification scheme for chimera states.
Kemeth, Felix P; Haugland, Sindre W; Schmidt, Lennart; Kevrekidis, Ioannis G; Krischer, Katharina
2016-09-01
We present a universal characterization scheme for chimera states applicable to both numerical and experimental data sets. The scheme is based on two correlation measures that enable a meaningful definition of chimera states as well as their classification into three categories: stationary, turbulent, and breathing. In addition, these categories can be further subdivided according to the time-stationarity of these two measures. We demonstrate that this approach is both consistent with previously recognized chimera states and enables us to classify states as chimeras which have not been categorized as such before. Furthermore, the scheme allows for a qualitative and quantitative comparison of experimental chimeras with chimeras obtained through numerical simulations.
Finite-volume scheme for anisotropic diffusion
Es, Bram van; Koren, Barry; Blank, Hugo J. de
2016-02-01
In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.
Chaotic cryptographic scheme and its randomness evaluation
NASA Astrophysics Data System (ADS)
Stoyanov, B. P.
2012-10-01
We propose a new cryptographic scheme based on the Lorenz chaos attractor and 32 bit bent Boolean function. We evaluated the keystream generated by the scheme with batteries of the NIST statistical tests. We also applied a number of statistical analysis techniques, such as calculating histograms, correlations between two adjacent pixels, information entropy, and differential resistance, all refer to images encrypted by the proposed system. The results of the analysis show that the new cryptographic scheme ensures a secure way for sending digital data with potential applications in real-time image encryption.
The GEMPAK Barnes objective analysis scheme
NASA Technical Reports Server (NTRS)
Koch, S. E.; Desjardins, M.; Kocin, P. J.
1981-01-01
GEMPAK, an interactive computer software system developed for the purpose of assimilating, analyzing, and displaying various conventional and satellite meteorological data types is discussed. The objective map analysis scheme possesses certain characteristics that allowed it to be adapted to meet the analysis needs GEMPAK. Those characteristics and the specific adaptation of the scheme to GEMPAK are described. A step-by-step guide for using the GEMPAK Barnes scheme on an interactive computer (in real time) to analyze various types of meteorological datasets is also presented.
A diagonally inverted LU implicit multigrid scheme
NASA Technical Reports Server (NTRS)
Yokota, Jeffrey W.; Caughey, David A.; Chima, Rodrick V.
1988-01-01
A new Diagonally Inverted LU Implicit scheme is developed within the framework of the multigrid method for the 3-D unsteady Euler equations. The matrix systems that are to be inverted in the LU scheme are treated by local diagonalizing transformations that decouple them into systems of scalar equations. Unlike the Diagonalized ADI method, the time accuracy of the LU scheme is not reduced since the diagonalization procedure does not destroy time conservation. Even more importantly, this diagonalization significantly reduces the computational effort required to solve the LU approximation and therefore transforms it into a more efficient method of numerically solving the 3-D Euler equations.
Relaxation methods for unfactored implicit upwind schemes
NASA Technical Reports Server (NTRS)
Chakravarthy, S. R.
1984-01-01
Relaxation methods are presented for unfactored implicit upwind schemes for hyperbolic equations. The theoretical bases are explained using linear and nonlinear scalar equations; construction of the method for the unsteady Euler equations (nonlinear system) is but a natural extension. One of the important advantages of the above methods vis a vis factored implicit schemes is the possibility of faster convergence to steady state, as illustrated by the results. Several classes of relaxation schemes such as pointwise, linewise, Gauss-Seidel, and non-Gauss-Seidel methods are discussed, along with various strategies for convergence.
Graph state-based quantum authentication scheme
NASA Astrophysics Data System (ADS)
Liao, Longxia; Peng, Xiaoqi; Shi, Jinjing; Guo, Ying
2017-04-01
Inspired by the special properties of the graph state, a quantum authentication scheme is proposed in this paper, which is implemented with the utilization of the graph state. Two entities, a reliable party, Trent, as a verifier and Alice as prover are included. Trent is responsible for registering Alice in the beginning and confirming Alice in the end. The proposed scheme is simple in structure and convenient to realize in the realistic physical system due to the use of the graph state in a one-way quantum channel. In addition, the security of the scheme is extensively analyzed and accordingly can resist the general individual attack strategies.
A concatenated coding scheme for error control
NASA Technical Reports Server (NTRS)
Lin, S.
1985-01-01
A concatenated coding scheme for error contol in data communications was analyzed. The inner code is used for both error correction and detection, however the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughout efficiency of the proposed error control scheme incorporated with a selective repeat ARQ retransmission strategy is analyzed.
Chen, Hao; Zhao, Ting; Yang, Hao; Zhang, Le; Zhou, Tianyuan; Tang, Dingyuan; Wong, Chingping; Chen, Yung-Fu; Shen, Deyuan
2016-11-28
We presented a Ho:LuAG ceramic laser in-band pumped by a narrow emission line-width Tm fiber laser at 1907 nm. All of potential transitions between 5I7 and 5I8 manifold were discussed to form the Ho's in-band-pump energy level systems, which were not described in details earlier. For the emission band centered at ~2095 nm, both laser absorption and emission transition separately consisted of two groups were first analyzed and observed. Using output couplers (OCs) with different transmittances (T = 6, 10 and 20%), the similar ~0.5 W continuous-wave (CW) output power under an incident pump power of ~4.9 W was obtained, with twin (or triplet) emission bands respectively. The blue shift of center emission wavelengths was observed with the increase of transmittances.
NASA Astrophysics Data System (ADS)
Park, Heungman; Qi, Jingbo; Xu, Ying; Varga, Kalman; Lüpke, Gunter; Tolk, Norman
2010-03-01
Interfacial charge traps were characterized using second harmonic generation (SHG) in highly boron-doped Si/SiO2 systems. We propose the presence of B^- and B^+ ions in Si substrate and SiO2 respectively across the interface [1]. A two color pump-probe SHG experiment was performed to determine the energy level of the B^+ ion in the oxide. A threshold wavelength of 475 nm (2.61 eV) was found for single photon excitation of electrons from the Si valence band to fill B^+ charge traps in SiO2 [2]. This work was supported in part by DOE. [4pt] [1] H. Park and Y. Xu J. Qi, K. Varga, S. M. Weiss, B. R. Rogers, G. L"upke, N. Tolk, Appl. Phys. Lett. 95, 062102 (2009). [0pt] [2] To be published.
Ritchie, B.G.; Avignone, F.T. III; Carter, H.K.; Mlekodaj, R.L.; Spejewski, E.H.
1981-04-01
The isotopes /sup 206/Fr and /sup 208/Fr were produced by the reactions Ir(/sup 20/Ne,xn)/sup 206,208/Fr and mass separated on-line. The electron-capture and positron decays to /sup 206/Rn and /sup 208/Rn were studied by collecting ..gamma.. ray and internal conversion electron singles spectra as a function of decay time as well as ..gamma..-..gamma.., ..gamma..-e/sup -/, and ..gamma..-x ray coincidence spectra. The energies and many of the spins were determined for 18 excited, even parity states in /sup 208/Rn and for 10 excited, even parity states in /sup 206/Rn. These nuclei appear to be excellent candidates for interpretation in terms of a weak coupling shell model. The energy levels were also compared to the predictions of the interacting boson approximation model.
NASA Astrophysics Data System (ADS)
Sobolewski, Ł. M.; Binder, T.; Güney, C.; Gamper, B.; Kwela, J.; Windholz, L.
2017-10-01
After the excitation of the La-Ar plasma in a hollow cathode lamp we observed in optogalvanic spectra a number of atomic lines that could not be interpreted as transitions between already known La energy levels. Using the laser induced fluorescence (LIF) method and computer simulations of the hyperfine structure patterns, we derived 14 unknown La levels, all with even parity, in the energy range between 40 877 cm-1 and 43 485 cm-1. The existence of these levels was then confirmed by excitations from other known lower levels. We performed also investigations of the Zeeman structure of some of these lines in order to verify the J values of newly found levels and to determine their gJ factors.
Fang, Yiping; Loc, Welley S; Lu, Weigang; Fang, Jiye
2011-12-06
In(2)O(3)@SiO(2) core-shell nanoparticles were prepared using an organic solution synthesis approach and reverse-microemulsion technique. In order to explore the availability of various silica encapsulations, a partial phase diagram for this ternary system consisting of hexane/cyclohexane (1:29 wt), surfactant (polyoxyethylene(5)nonylphenyl ether, i.e., Igepal CO-520), and aqueous solution containing ammonium hydroxide was also established. It is realized that the shell-thickness can be tuned by several parameters such as the concentration of In(2)O(3) nanocrystal suspension and the dose of the Si-precursor, tetraethyl orthosilicate. It was observed that the deeper energy level emissions of In(2)O(3) were apparently enhanced when In(2)O(3) was confined by the silica-shell in such core-shell nanoparticles. However, this enhancement could be degraded by increasing the shell-thickness.
Qin, Feng; Zhao, Hua; Lv, Moyang; Cai, Wei; Zhang, Zhiguo; Cao, Wenwu
2017-04-01
By separating the thermal and nonradiative relaxation population, the fluorescence intensity ratio (FIR) of a pair of thermally coupled energy levels of rare-earth ion is reformulated. For a pair of thermally coupled levels, if the ratio of the thermal population in the upper level to the total population of the lower level abides by the Boltzmann distribution law, the general FIR would be modulated by the proportion of the total population to the thermal population in the upper level. By defining the reciprocal of the proportion as the thermal population degree (η), the product ηFIR will follow the pure Boltzmann distribution law. Considering the fluorescent transient process, the η values may be obtained from the weights of the fluorescent dynamic components of the upper level. A method to calculate this η factor is presented.
Crystal Field Parameters and Energy Levels Calculations for Fe{sup 3+}:ZnGa{sub 2}O{sub 4}
Vaida, M.; Brik, M. G.; Avram, N. M.
2010-08-04
In this paper, we present a theoretical study of the energy levels structure for the zinc gallate normal spinel, ZnGa{sub 2}O{sub 4}, doped with Fe{sup 3+}(3d{sup 5} configuration) ions. The calculations have been performed in the framework of the exchange charge model (ECM) of the crystal field. After calculating the CFPs, based on the geometrical structure of the host matrix, the crystal field Hamiltonian was diagonalized in the space spanned by the wave functions of all 16 LS terms of the 3d{sup 5} electron configurations. The Racah parameters B, C and G parameter of the exchange charge model have been estimated. The results of the theoretical calculations are in satisfactory agreement with the experimental data.
NASA Astrophysics Data System (ADS)
Rodríguez-Magdaleno, K. A.; Pérez-Álvarez, R.; Martínez-Orozco, J. C.; Pernas-Salomón, R.
2017-04-01
In this work the generation of an intermediate band of energy levels from multi-shell spherical GaAs /AlxGa1-x As quantum dot shells-size distribution is reported. Within the effective mass approximation the electronic structure of a GaAs spherical quantum-dot surrounded by one, two and three shells is studied in detail using a numerically stable transfer matrix method. We found that a shells-size distribution characterized by continuously wider GaAs domains is a suitable mechanism to generate the intermediate band whose width is also dependent on the Aluminium concentration x. Our results suggest that this effective mechanism can be used for the design of wider intermediate band than reported in other quantum systems with possible solar cells enhanced performance.
Password authentication scheme based on the quadratic residue problem
NASA Astrophysics Data System (ADS)
Ali, Muhammad Helmi; Ismail, Eddie Shahril
2017-04-01
In this paper, we propose a new password-authentication scheme based on quadratic residue problem with the following advantages: the scheme does not require a verification file, and the scheme can withstand replay attacks and resist from the guessing and impersonation attacks. We next discuss the advantages of our designated scheme over other schemes in terms of security and efficiency.
NASA Astrophysics Data System (ADS)
Liu, Xiaoliang; Yi, Shijuan; Wang, Chenggong; Wang, Congcong; Gao, Yongli
2014-04-01
The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C60)/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoOx)/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoOx, a dipole of 1.58 eV was formed at the TAPC/MoOx interface due to electron transfer from TAPC to MoOx. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoOx interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C60 on TAPC, a dipole of 0.27 eV was observed at the C60/TAPC heterojunction due to the electron transfer from TAPC to C60. This led to a drop of the HOMO of TAPC near the C60/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C60, similarly creating a built-in field in C60 film and improving the electron transfer away from the C60/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C60/TAPC-based organic photovoltaic cells.
NASA Technical Reports Server (NTRS)
Liechty, Derek S.
2013-01-01
The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for nearequilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion of the heating and is then compared to the total heating measured in flight.
Liu, Min; Qiu, Xiaoqing; Miyauchi, Masahiro; Hashimoto, Kazuhito
2013-07-10
Photocatalytic reaction rate (R) is determined by the multiplication of light absorption capability (α) and quantum efficiency (QE); however, these two parameters generally have trade-off relations. Thus, increasing α without decreasing QE remains a challenging issue for developing efficient photocatalysts with high R. Herein, using Fe(III) ions grafted Fe(III) doped TiO2 as a model system, we present a novel method for developing visible-light photocatalysts with efficient R, utilizing the concept of energy level matching between surface-grafted Fe(III) ions as co-catalysts and bulk-doped Fe(III) ions as visible-light absorbers. Photogenerated electrons in the doped Fe(III) states under visible-light efficiently transfer to the surface grafted Fe(III) ions co-catalysts, as the doped Fe(III) ions in bulk produced energy levels below the conduction band of TiO2, which match well with the potential of Fe(3+)/Fe(2+) redox couple in the surface grafted Fe(III) ions. Electrons in the surface grafted Fe(III) ions efficiently cause multielectron reduction of adsorbed oxygen molecules to achieve high QE value. Consequently, the present Fe(III)-FexTi1-xO2 nanocomposites exhibited the highest visible-light R among the previously reported photocatalysts for decomposition of gaseous organic compounds. The high R can proceed even under commercial white-light emission diode irradiation and is very stable for long-term use, making it practically useful. Further, this efficient method could be applied in other wide-band gap semiconductors, including ZnO or SrTiO3, and may be potentially applicable for other photocatalysis systems, such as water splitting, CO2 reduction, NOx removal, and dye decomposition. Thus, this method represents a strategic approach to develop new visible-light active photocatalysts for practical uses.
Ratcliff, E. L.; Meyer, J.; Steirer, K. X.; Armstrong, N. R.; Olson, D.; Kahn, A.
2012-05-01
Solution-based NiO{sub x} outperforms PEDOT:PSS in device performance and stability when used as a hole-collection layer in bulk-heterojunction (BHJ) solar cells formed with poly[N-9'-heptadecanyl-2,7-carbazole-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (PCDTBT) and PC70BM. The origin of the enhancement is clarified by studying the interfacial energy level alignment between PCDTBT or the 1:4 blended heterojunctions and PEDOT:PSS or NiO{sub x} using ultraviolet and inverse photoemission spectroscopies. The 1.6 eV electronic gap of PEDOT:PSS and energy level alignment with the BHJ result in poor hole selectivity of PEDOT:PSS and allows electron recombination at the PEDOT:PSS/BHJ interface. Conversely, the large band gap (3.7 eV) of NiO{sub x} and interfacial dipole (0.6 eV) with the organic active layer leads to a hole-selective interface. This interfacial dipole yields enhanced electron blocking properties by increasing the barrier to electron injection. The presence of such a strong dipole is predicted to further promote hole collection from the organic layer into the oxide, resulting in increased fill factor and short circuit current. An overall decrease in recombination is manifested in an increase in open circuit voltage and power conversion efficiency of the device on NiO{sub x} versus PEDOT:PSS interlayers.
Yerradoddi, Ramana Reddy; Khan, Arif Ali; Mallampalli, Saibutcha Rao; Devulapalli, Ravi; Kodukula, Prasad; Blümmel, Michael
2015-04-01
Sweet sorghum bagasse with leaf residue (SSBLR) based complete diets with high or low protein and high- or low-energy levels were evaluated in a 60-day growth trial using growing sheep. Twenty-eight Deccani ram lambs were divided into four groups (16.0 ± 0.59 kg) of seven each and fed low-protein high-/low-energy and high-protein high-/low-energy diets ad lib. Average daily gain (g; P < 0.05) and feed efficiency (P < 0.01) were significantly higher in lambs fed high energy than those with low-energy diets, and cost per kg gain ($) was significantly lower (P < 0.05) in low protein than high-protein diets. Dry matter intake (DMI) (g/day) was not significantly affected either by protein or energy level in the diet, but dry matter (DM), organic matter (OM), protein, and neutral detergent fiber (NDF) digestibilities were higher significantly (P < 0.01) in high protein/energy diets than low protein/energy diets. Crude protein (CP) intake (g/day) was significantly (P < 0.001) higher in lambs fed high protein than low-protein diets. However, N balance (g/day) was significantly (P < 0.001) higher in lambs fed low protein than high-protein diets. It is concluded that feeding of SSBLR-based diet with low protein (CP 12.9 %) and high energy (9.4 MJ metabolizable energy (ME)/kg DM) was recommended for better performance, nitrogen retention, and returns from growing Deccani ram lambs.
NASA Technical Reports Server (NTRS)
Liechty, Derek S.
2014-01-01
The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. Recently introduced molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties are extended in the current work to include electronic energy level transitions and reactions involving charged particles. These extensions are shown to agree favorably with reported transition and reaction rates from the literature for near-equilibrium conditions. Also, the extensions are applied to the second flight of the Project FIRE flight experiment at 1634 seconds with a Knudsen number of 0.001 at an altitude of 76.4 km. In order to accomplish this, NASA's direct simulation Monte Carlo code DAC was rewritten to include the ability to simulate charge-neutral ionized flows, take advantage of the recently introduced chemistry model, and to include the extensions presented in this work. The 1634 second data point was chosen for comparisons to be made in order to include a CFD solution. The Knudsen number at this point in time is such that the DSMC simulations are still tractable and the CFD computations are at the edge of what is considered valid because, although near-transitional, the flow is still considered to be continuum. It is shown that the inclusion of electronic energy levels in the DSMC simulation is necessary for flows of this nature and is required for comparison to the CFD solution. The flow field solutions are also post-processed by the nonequilibrium radiation code HARA to compute the radiative portion.
Secure Wake-Up Scheme for WBANs
NASA Astrophysics Data System (ADS)
Liu, Jing-Wei; Ameen, Moshaddique Al; Kwak, Kyung-Sup
Network life time and hence device life time is one of the fundamental metrics in wireless body area networks (WBAN). To prolong it, especially those of implanted sensors, each node must conserve its energy as much as possible. While a variety of wake-up/sleep mechanisms have been proposed, the wake-up radio potentially serves as a vehicle to introduce vulnerabilities and attacks to WBAN, eventually resulting in its malfunctions. In this paper, we propose a novel secure wake-up scheme, in which a wake-up authentication code (WAC) is employed to ensure that a BAN Node (BN) is woken up by the correct BAN Network Controller (BNC) rather than unintended users or malicious attackers. The scheme is thus particularly implemented by a two-radio architecture. We show that our scheme provides higher security while consuming less energy than the existing schemes.
High-Order Energy Stable WENO Schemes
NASA Technical Reports Server (NTRS)
Yamaleev, Nail K.; Carpenter, Mark H.
2009-01-01
A third-order Energy Stable Weighted Essentially Non-Oscillatory (ESWENO) finite difference scheme developed by Yamaleev and Carpenter was proven to be stable in the energy norm for both continuous and discontinuous solutions of systems of linear hyperbolic equations. Herein, a systematic approach is presented that enables 'energy stable' modifications for existing WENO schemes of any order. The technique is demonstrated by developing a one-parameter family of fifth-order upwind-biased ESWENO schemes; ESWENO schemes up to eighth order are presented in the appendix. New weight functions are also developed that provide (1) formal consistency, (2) much faster convergence for smooth solutions with an arbitrary number of vanishing derivatives, and (3) improved resolution near strong discontinuities.
Robust Synchronization Schemes for Dynamic Channel Environments
NASA Technical Reports Server (NTRS)
Xiong, Fugin
2003-01-01
Professor Xiong will investigate robust synchronization schemes for dynamic channel environment. A sliding window will be investigated for symbol timing synchronizer and an open loop carrier estimator for carrier synchronization. Matlab/Simulink will be used for modeling and simulations.
Optimal Symmetric Ternary Quantum Encryption Schemes
NASA Astrophysics Data System (ADS)
Wang, Yu-qi; She, Kun; Huang, Ru-fen; Ouyang, Zhong
2016-11-01
In this paper, we present two definitions of the orthogonality and orthogonal rate of an encryption operator, and we provide a verification process for the former. Then, four improved ternary quantum encryption schemes are constructed. Compared with Scheme 1 (see Section 2.3), these four schemes demonstrate significant improvements in term of calculation and execution efficiency. Especially, under the premise of the orthogonal rate ɛ as secure parameter, Scheme 3 (see Section 4.1) shows the highest level of security among them. Through custom interpolation functions, the ternary secret key source, which is composed of the digits 0, 1 and 2, is constructed. Finally, we discuss the security of both the ternary encryption operator and the secret key source, and both of them show a high level of security and high performance in execution efficiency.
The Evolution of a Training Scheme.
ERIC Educational Resources Information Center
Atkinson, Ken; Nicholson, Brian
1986-01-01
The director of Youth Training for Britain's Manpower Services Commission (MSC) traces the evolution in youth training policy during the last decade. MSC chair Bryan Nicholson explains the thinking behind the new scheme. (Author/CT)
A concatenated coding scheme for error control
NASA Technical Reports Server (NTRS)
Kasami, T.; Fujiwara, T.; Lin, S.
1986-01-01
In this paper, a concatenated coding scheme for error control in data communications is presented and analyzed. In this scheme, the inner code is used for both error correction and detection; however, the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error (or decoding error) of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughput efficiency of the proposed error control scheme incorporated with a selective-repeat ARQ retransmission strategy is also analyzed. Three specific examples are presented. One of the examples is proposed for error control in the NASA Telecommand System.
ONU Power Saving Scheme for EPON System
NASA Astrophysics Data System (ADS)
Mukai, Hiroaki; Tano, Fumihiko; Tanaka, Masaki; Kozaki, Seiji; Yamanaka, Hideaki
PON (Passive Optical Network) achieves FTTH (Fiber To The Home) economically, by sharing an optical fiber among plural subscribers. Recently, global climate change has been recognized as a serious near term problem. Power saving techniques for electronic devices are important. In PON system, the ONU (Optical Network Unit) power saving scheme has been studied and defined in XG-PON. In this paper, we propose an ONU power saving scheme for EPON. Then, we present an analysis of the power reduction effect and the data transmission delay caused by the ONU power saving scheme. According to the analysis, we propose an efficient provisioning method for the ONU power saving scheme which is applicable to both of XG-PON and EPON.
A robust coding scheme for packet video
NASA Technical Reports Server (NTRS)
Chen, Yun-Chung; Sayood, Khalid; Nelson, Don J.
1992-01-01
A layered packet video coding algorithm based on a progressive transmission scheme is presented. The algorithm provides good compression and can handle significant packet loss with graceful degradation in the reconstruction sequence. Simulation results for various conditions are presented.
The Dewey Decimal Scheme and Mathematics
ERIC Educational Resources Information Center
Donovan, Peter W.; And Others
1973-01-01
This essay criticizes the mathematical schedules of the 18th edition of the Dewey Decimal Classification Scheme and offers two alternatives suitable for college libraries that use this system. (Authors)
A concatenated coding scheme for error control
NASA Technical Reports Server (NTRS)
Kasami, T.; Fujiwara, T.; Lin, S.
1986-01-01
In this paper, a concatenated coding scheme for error control in data communications is presented and analyzed. In this scheme, the inner code is used for both error correction and detection; however, the outer code is used only for error detection. A retransmission is requested if either the inner code decoder fails to make a successful decoding or the outer code decoder detects the presence of errors after the inner code decoding. Probability of undetected error (or decoding error) of the proposed scheme is derived. An efficient method for computing this probability is presented. Throughput efficiency of the proposed error control scheme incorporated with a selective-repeat ARQ retransmission strategy is also analyzed. Three specific examples are presented. One of the examples is proposed for error control in the NASA Telecommand System.
A robust coding scheme for packet video
NASA Technical Reports Server (NTRS)
Chen, Y. C.; Sayood, Khalid; Nelson, D. J.
1991-01-01
We present a layered packet video coding algorithm based on a progressive transmission scheme. The algorithm provides good compression and can handle significant packet loss with graceful degradation in the reconstruction sequence. Simulation results for various conditions are presented.
Renormalization scheme dependence with renormalization group summation
NASA Astrophysics Data System (ADS)
McKeon, D. G. C.
2015-08-01
We consider all perturbative radiative corrections to the total e+e- annihilation cross section Re+e- showing how the renormalization group (RG) equation associated with the radiatively induced mass scale μ can be used to sum the logarithmic contributions in two ways. First of all, one can sum leading-log, next-to-leading-log, etc., contributions to Re+e- using in turn the one-loop, two-loop, etc., contributions to the RG function β . A second summation shows how all logarithmic corrections to Re+e- can be expressed entirely in terms of the log-independent contributions when one employs the full β -function. Next, using Stevenson's characterization of any choice of renormalization scheme by the use of the contributions to the β -function arising beyond two-loop order, we examine the RG scheme dependence in Re+e- when using the second way of summing logarithms. The renormalization scheme invariants that arise are then related to the renormalization scheme invariants found by Stevenson. We next consider two choices of the renormalization scheme, one which can be used to express Re+e- solely in terms of two powers of a running coupling, and the second which can be used to express Re+e- as an infinite series in the two-loop running coupling (i.e., a Lambert W -function). In both cases, Re+e- is expressed solely in terms of renormalization scheme invariant parameters that are to be computed by a perturbative evaluation of Re+e-. We then establish how in general the coupling constant arising in one renormalization scheme can be expressed as a power series of the coupling arising in any other scheme. We then establish how, by using a different renormalization mass scale at each order of perturbation theory, all renormalization scheme dependence can be absorbed into these mass scales when one uses the second way of summing logarithmic corrections to Re+e-. We then employ the approach to renormalization scheme dependency that we have applied to Re+e- to a RG summed
Matching Multistage Schemes to Viscous Flow
NASA Technical Reports Server (NTRS)
Kleb, William L.; VanLeer, Bram; Wood, William A.
2005-01-01
Multistage, explicit time stepping can be tailored to accelerate convergence for scalar advection-diffusion problems by using optimized multistage coefficients that vary with the local cell Reynolds number. And, when combined with local preconditioning, variable-coefficient multistage schemes for computational fluid dynamics codes can also provide an order of magnitude faster convergence, relative to standard, fixed-coefficient schemes, for the Navier-Stokes system of equations.
Simplified Learning Scheme For Analog Neural Network
NASA Technical Reports Server (NTRS)
Eberhardt, Silvio P.
1991-01-01
Synaptic connections adjusted one at a time in small increments. Simplified gradient-descent learning scheme for electronic neural-network processor less efficient than better-known back-propagation scheme, but offers two advantages: easily implemented in circuitry because data-access circuitry separated from learning circuitry; and independence of data-access circuitry makes possible to implement feedforward as well as feedback networks, including those of multiple-attractor type. Important in such applications as recognition of patterns.
Asynchronous Communication Scheme For Hypercube Computer
NASA Technical Reports Server (NTRS)
Madan, Herb S.
1988-01-01
Scheme devised for asynchronous-message communication system for Mark III hypercube concurrent-processor network. Network consists of up to 1,024 processing elements connected electrically as though were at corners of 10-dimensional cube. Each node contains two Motorola 68020 processors along with Motorola 68881 floating-point processor utilizing up to 4 megabytes of shared dynamic random-access memory. Scheme intended to support applications requiring passage of both polled or solicited and unsolicited messages.
Dynamic Restarting Schemes for Eigenvalue Problems
Wu, Kesheng; Simon, Horst D.
1999-03-10
In studies of restarted Davidson method, a dynamic thick-restart scheme was found to be excellent in improving the overall effectiveness of the eigen value method. This paper extends the study of the dynamic thick-restart scheme to the Lanczos method for symmetric eigen value problems and systematically explore a range of heuristics and strategies. We conduct a series of numerical tests to determine their relative strength and weakness on a class of electronic structure calculation problems.
Finance schemes for funding private orthodontic treatment.
Perks, S
1997-02-01
Over the last ten years there has been a steady increase in the volume of private dental treatment and numerous finance schemes have been developed to help both patients and dentists. Private orthodontic treatment is increasing and the purpose of this article is to summarise the main features of the schemes currently available to fund private orthodontic treatment and to provide a source of reference.
FRESCO: flexible alignment with rectangle scoring schemes.
Dalca, A V; Brudno, M
2008-01-01
While the popular DNA sequence alignment tools incorporate powerful heuristics to allow for fast and accurate alignment of DNA, most of them still optimize the classical Needleman Wunsch scoring scheme. The development of novel scoring schemes is often hampered by the difficulty of finding an optimizing algorithm for each non-trivial scheme. In this paper we define the broad class of rectangle scoring schemes, and describe an algorithm and tool that can align two sequences with an arbitrary rectangle scoring scheme in polynomial time. Rectangle scoring schemes encompass some of the popular alignment scoring metrics currently in use, as well as many other functions. We investigate a novel scoring function based on minimizing the expected number of random diagonals observed with the given scores and show that it rivals the LAGAN and Clustal-W aligners, without using any biological or evolutionary parameters. The FRESCO program, freely available at http://compbio.cs.toronto.edu/fresco, gives bioinformatics researchers the ability to quickly compare the performance of other complex scoring formulas without having to implement new algorithms to optimize them.
Efficient multiparty quantum-secret-sharing schemes
Xiao Li; Deng Fuguo; Long Guilu; Pan Jianwei
2004-05-01
In this work, we generalize the quantum-secret-sharing scheme of Hillery, Buzek, and Berthiaume [Phys. Rev. A 59, 1829 (1999)] into arbitrary multiparties. Explicit expressions for the shared secret bit is given. It is shown that in the Hillery-Buzek-Berthiaume quantum-secret-sharing scheme the secret information is shared in the parity of binary strings formed by the measured outcomes of the participants. In addition, we have increased the efficiency of the quantum-secret-sharing scheme by generalizing two techniques from quantum key distribution. The favored-measuring-basis quantum-secret-sharing scheme is developed from the Lo-Chau-Ardehali technique [H. K. Lo, H. F. Chau, and M. Ardehali, e-print quant-ph/0011056] where all the participants choose their measuring-basis asymmetrically, and the measuring-basis-encrypted quantum-secret-sharing scheme is developed from the Hwang-Koh-Han technique [W. Y. Hwang, I. G. Koh, and Y. D. Han, Phys. Lett. A 244, 489 (1998)] where all participants choose their measuring basis according to a control key. Both schemes are asymptotically 100% in efficiency, hence nearly all the Greenberger-Horne-Zeilinger states in a quantum-secret-sharing process are used to generate shared secret information.
Simplification of the unified gas kinetic scheme
NASA Astrophysics Data System (ADS)
Chen, Songze; Guo, Zhaoli; Xu, Kun
2016-08-01
The unified gas kinetic scheme (UGKS) is an asymptotic preserving (AP) scheme for kinetic equations. It is superior for transition flow simulation and has been validated in the past years. However, compared to the well-known discrete ordinate method (DOM), which is a classical numerical method solving the kinetic equations, the UGKS needs more computational resources. In this study, we propose a simplification of the unified gas kinetic scheme. It allows almost identical numerical cost as the DOM, but predicts numerical results as accurate as the UGKS. In the simplified scheme, the numerical flux for the velocity distribution function and the numerical flux for the macroscopic conservative quantities are evaluated separately. The equilibrium part of the UGKS flux is calculated by analytical solution instead of the numerical quadrature in velocity space. The simplification is equivalent to a flux hybridization of the gas kinetic scheme for the Navier-Stokes (NS) equations and the conventional discrete ordinate method. Several simplification strategies are tested, through which we can identify the key ingredient of the Navier-Stokes asymptotic preserving property. Numerical tests show that, as long as the collision effect is built into the macroscopic numerical flux, the numerical scheme is Navier-Stokes asymptotic preserving, regardless the accuracy of the microscopic numerical flux for the velocity distribution function.
Access and accounting schemes of wireless broadband
NASA Astrophysics Data System (ADS)
Zhang, Jian; Huang, Benxiong; Wang, Yan; Yu, Xing
2004-04-01
In this paper, two wireless broadband access and accounting schemes were introduced. There are some differences in the client and the access router module between them. In one scheme, Secure Shell (SSH) protocol is used in the access system. The SSH server makes the authentication based on private key cryptography. The advantage of this scheme is the security of the user's information, and we have sophisticated access control. In the other scheme, Secure Sockets Layer (SSL) protocol is used the access system. It uses the technology of public privacy key. Nowadays, web browser generally combines HTTP and SSL protocol and we use the SSL protocol to implement the encryption of the data between the clients and the access route. The schemes are same in the radius sever part. Remote Authentication Dial in User Service (RADIUS), as a security protocol in the form of Client/Sever, is becoming an authentication/accounting protocol for standard access to the Internet. It will be explained in a flow chart. In our scheme, the access router serves as the client to the radius server.
PRICE: primitive centred schemes for hyperbolic systems
NASA Astrophysics Data System (ADS)
Toro, E. F.; Siviglia, A.
2003-08-01
We present first- and higher-order non-oscillatory primitive (PRI) centred (CE) numerical schemes for solving systems of hyperbolic partial differential equations written in primitive (or non-conservative) form. Non-conservative systems arise in a variety of fields of application and they are adopted in that form for numerical convenience, or more importantly, because they do not posses a known conservative form; in the latter case there is no option but to apply non-conservative methods. In addition we have chosen a centred, as distinct from upwind, philosophy. This is because the systems we are ultimately interested in (e.g. mud flows, multiphase flows) are exceedingly complicated and the eigenstructure is difficult, or very costly or simply impossible to obtain. We derive six new basic schemes and then we study two ways of extending the most successful of these to produce second-order non-oscillatory methods. We have used the MUSCL-Hancock and the ADER approaches. In the ADER approach we have used two ways of dealing with linear reconstructions so as to avoid spurious oscillations: the ADER TVD scheme and ADER with ENO reconstruction. Extensive numerical experiments suggest that all the schemes are very satisfactory, with the ADER/ENO scheme being perhaps the most promising, first for dealing with source terms and secondly, because higher-order extensions (greater than two) are possible. Work currently in progress includes the application of some of these ideas to solve the mud flow equations. The schemes presented are generic and can be applied to any hyperbolic system in non-conservative form and for which solutions include smooth parts, contact discontinuities and weak shocks. The advantage of the schemes presented over upwind-based methods is simplicity and efficiency, and will be fully realized for hyperbolic systems in which the provision of upwind information is very costly or is not available.
Establishing a Proficiency Testing Scheme for Drinking Water Radiochemistry
Brookman, Brian
2008-08-14
As part of its international water proficiency testing (PT) scheme, 'Aquacheck', the LGC Proficiency Testing Group has established a new water radiochemistry PT scheme. The PT scheme is aimed at laboratories who undertake radiochemical analysis on drinking water samples as part of an environmental monitoring programme. Following a scheme design and feasibility study, the new scheme was established to monitor the laboratory performance of participants undertaking the determination of gross alpha, gross beta and tritium activity. Three rounds of the new water radiochemistry PT scheme are now complete. This paper explains the process of establishing such a scheme, reviews the results so far, and addresses future development of the scheme.
Combining image-processing and image compression schemes
NASA Technical Reports Server (NTRS)
Greenspan, H.; Lee, M.-C.
1995-01-01
An investigation into the combining of image-processing schemes, specifically an image enhancement scheme, with existing compression schemes is discussed. Results are presented on the pyramid coding scheme, the subband coding scheme, and progressive transmission. Encouraging results are demonstrated for the combination of image enhancement and pyramid image coding schemes, especially at low bit rates. Adding the enhancement scheme to progressive image transmission allows enhanced visual perception at low resolutions. In addition, further progressing of the transmitted images, such as edge detection schemes, can gain from the added image resolution via the enhancement.
Combining image-processing and image compression schemes
NASA Technical Reports Server (NTRS)
Greenspan, H.; Lee, M.-C.
1995-01-01
An investigation into the combining of image-processing schemes, specifically an image enhancement scheme, with existing compression schemes is discussed. Results are presented on the pyramid coding scheme, the subband coding scheme, and progressive transmission. Encouraging results are demonstrated for the combination of image enhancement and pyramid image coding schemes, especially at low bit rates. Adding the enhancement scheme to progressive image transmission allows enhanced visual perception at low resolutions. In addition, further progressing of the transmitted images, such as edge detection schemes, can gain from the added image resolution via the enhancement.
NASA Astrophysics Data System (ADS)
Arsoski, V. V.; Čukarić, N. A.; Tadić, M. Ž.; Peeters, F. M.
2015-12-01
The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schrödinger equation, which is written in cylindrical coordinates φ, ρ, and z. We show that a direct discretization of the Schrödinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (2008), which replaces the wave function ψ(ρ) with the function F(ρ) = ψ(ρ) √{ ρ } and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schrödinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference scheme (FDM) is demonstrated for a few ρ-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core-shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schrödinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. It also gives more accurate results than the scheme of Rizea et al., except for the ground state of an infinite rectangular potential in freestanding quantum wires. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes.
A classification scheme for risk assessment methods.
Stamp, Jason Edwin; Campbell, Philip LaRoche
2004-08-01
This report presents a classification scheme for risk assessment methods. This scheme, like all classification schemes, provides meaning by imposing a structure that identifies relationships. Our scheme is based on two orthogonal aspects--level of detail, and approach. The resulting structure is shown in Table 1 and is explained in the body of the report. Each cell in the Table represent a different arrangement of strengths and weaknesses. Those arrangements shift gradually as one moves through the table, each cell optimal for a particular situation. The intention of this report is to enable informed use of the methods so that a method chosen is optimal for a situation given. This report imposes structure on the set of risk assessment methods in order to reveal their relationships and thus optimize their usage.We present a two-dimensional structure in the form of a matrix, using three abstraction levels for the rows and three approaches for the columns. For each of the nine cells in the matrix we identify the method type by name and example. The matrix helps the user understand: (1) what to expect from a given method, (2) how it relates to other methods, and (3) how best to use it. Each cell in the matrix represent a different arrangement of strengths and weaknesses. Those arrangements shift gradually as one moves through the table, each cell optimal for a particular situation. The intention of this report is to enable informed use of the methods so that a method chosen is optimal for a situation given. The matrix, with type names in the cells, is introduced in Table 2 on page 13 below. Unless otherwise stated we use the word 'method' in this report to refer to a 'risk assessment method', though often times we use the full phrase. The use of the terms 'risk assessment' and 'risk management' are close enough that we do not attempt to distinguish them in this report. The remainder of this report is organized as follows. In Section 2 we provide context for this report
Karbowiak, M; Gnutek, P; Rudowicz, C
2012-02-15
The available experimental energy levels of Nd(3+) ions doped into single crystals of BaY(2)F(8), LiKYF(5), and K(2)YF(5), which exhibit low site symmetry, are reanalyzed. A combined approach based on the ascent/descent in symmetry (ADS) method, the superposition model (SPM) analysis, and the pseudosymmetry axes method (PAM) is utilized to extract the crystal field (CF) parameters, B(kq), from experimental spectra. Corresponding sets of the free-ion parameters are also fitted. The crystallographic data are used to establish the axis systems most appropriate for approximation of the actual monoclinic C(2) site symmetry to higher orthorhombic D(2) and tetragonal D(4) symmetry used in CF calculations for BaY(2)F(8). Similarly, for triclinic C(1) site symmetry in LiKYF(5) and K(2)YF(5) approximation to monoclinic C(2) and orthorhombic D(2) symmetry for LiKYF(5), whereas the monoclinic C(s) symmetry for K(2)YF(5), are considered. It is shown that the C(2v) approximation used previously for K(2)YF(5):Nd(3+) is not suitable. SPM enables to calculate for the unapproximated and idealized polyhedrons YF(8) in a given ion-host system of the combined coordination factors Sg(k,q) expressed in the modified crystallographic axis system CAS* and approximated symmetry adapted axis systems, respectively. The quantities Sg(k,q) serve as input for PAM calculations for independent determination of the axis system appropriate for higher symmetry approximations. The pseudosymmetry axes represent the axis system that reflects most closely the approximated higher symmetry of the nearest ligands in a paramagnetic complex embodied in the 4th-rank CF parameters. The combined ADS/SPM/PAM approach provides sets of starting CF parameters (CFPs) in well-defined axis systems. Multiple fittings starting from different points in the CF parameter space yield converging solutions, thus increasing the reliability of the final optimized solutions, which may be then considered as the global minima. The
Ding, Chao; Zhang, Yaohong; Liu, Feng; Nakazawa, Naoki; Huang, Qingxun; Hayase, Shuzi; Ogomi, Yuhei; Toyoda, Taro; Wang, Ruixiang; Shen, Qing
2017-09-22
Using spatial energy-level gradient engineering with quantum dots (QDs) of different sizes to increase the generated carrier collection at the junction of a QD heterojunction solar cell (QDHSC) is a hopeful route for improving the energy-conversion efficiency. However, the results of current related research have shown that a variable band-gap structure in a QDHSC will create an appreciable increase, not in the illumination current density, but rather in the fill factor. In addition, there are a lack of studies on the mechanism of the effect of these graded structures on the photovoltaic performance of QDHSCs. This study presents the development of air atmosphere solution-processed TiO2/PbS QDs/Au QDHSCs by engineering the energy-level alignment (ELA) of the active layer via the use of a sorted order of differently sized QD layers (four QD sizes). In comparison to the ungraded device (without the ELA), the optimized graded architecture (containing the ELA) solar cells exhibited a great increase (21.4%) in short-circuit current density (Jsc). As a result, a Jsc value greater than 30 mA/cm(2) has been realized in planar, thinner absorption layer (∼300 nm) PbS QDHSCs, and the open-circuit voltage (Voc) and power-conversion efficiency (PCE) were also improved. Through characterization by the light intensity dependences of the Jsc and Voc and transient photovoltage decay, we find that (i) the ELA structure, serving as an electron-blocking layer, reduces the interfacial recombination at the PbS/anode interface, and (ii) the ELA structure can drive more carriers toward the desirable collection electrode, and the additional carriers can fill the trap states, reducing the trap-assisted recombination in the PbS QDHSCs. This work has clearly elucidated the mechanism of the recombination suppression in the graded QDHSCs and demonstrated the effects of ELA structure on the improvement of Jsc. The charge recombination mechanisms characterized in this work would be able to shed
NASA Astrophysics Data System (ADS)
Zhang, Zhi-Jun; Yang, Woochul
2017-10-01
Polycrystalline Gd5Si3O12N: RE (RE = Pr, Sm, Eu, Tb and Dy) phosphors have been synthesized via a solid-state reaction method at high temperature, and their photoluminescence properties were studied. The absorption peak at about 230 nm is attributed to the host absorption. For the Pr3+-doped sample, the typical excitation lines located at 273 nm originating from the 8S7/2 → 6IJ (J = 5/2, 7/2) transitions of the Gd3+ ions were observed in the excitation spectra. Upon excitation at 227 nm UV light, the 4f15d → 4f2 emission band (350-450 nm) and typical 4f2 → 4f2 emission lines (450-700 nm) assigned to Pr3+ were observed. The Sm3+-doped sample exhibits a bright red emission owing to the 4G5/2 → 6HJ (J = 5/2, 7/2 and 9/2) transitions. However, the charge transfer band of Sm3+ was not observed in the excitation spectrum. There is a broad band from 200 to 350 nm originating from the charge transfer transition (CT) of the Eu3+ (O2-/N3- → Eu3+) in the excitation spectra, and the strongest peak in the emission spectra located at 615 nm is due to the electric-dipole 5D0 → 7F2 transition of Eu3+. For the Tb3+-doped sample, it shows 5D3 →7FJ (J = 5, 4, 3, 2) blue line emissions and 5D4 → 7FJ (J = 6, 5, 4, 3) green line emissions under the excitation of Tb3+. The Dy3+-activated sample upon excitation at 349 and 386 nm UV light shows blue-green and orange-red emission lines originating from 4F9/2 → 6HJ (J = 15/2, 13/2) transitions. In addition, the energy transfer from the host lattice to the luminescence activators (i.e. Pr3+, Sm3+, Eu3+, Tb3+, Dy3+) has been confirmed. In addition, the energy level diagram including the 4f and 5d energy levels of all Ln2+ and Ln3+ ions relative to the valence and conduction band of Gd5Si3O12N were constructed and discussed.
van Emous, R A; Kwakkel, R P; van Krimpen, M M; Hendriks, W H
2015-05-01
A study with a 2 × 3 × 2 factorial arrangement was conducted to determine the effects of 2 dietary protein levels (high = CPh and low = CPl) during rearing, 3 dietary energy levels (3,000, MEh1; 2,800, MEs1; and 2,600, MEl1, kcal/kg AMEn, respectively) during the first phase of lay, and 2 dietary energy levels (2,800, MEs2; and 3,000, MEh2, kcal/kg AMEn, respectively) during the second phase of lay on body composition and reproduction in broiler breeders. No meaningful interactions for energy and protein treatments within the different phases of the study were found and, therefore, this paper focusses on the main effects. Pullets fed the CPl diet had a 12.8% higher feed intake, 14% lower breast muscle, and 97% higher abdominal fat pad portion at 22 wk age. The increased abdominal fat pad and decreased breast muscle of the CPl compared to the CPh birds increased hatchability during the first phase of lay, due to a decreased embryonic mortality between d 10 to 21 of incubation, and increased egg production during the second phase of lay. Feeding birds the MEh1 and MEl1 diets slightly decreased egg production compared to the MEs1 birds. Birds fed the MEh1 diet showed a higher mortality compared to the birds fed the MEs1 and MEl1 diets. Feeding birds the MEh2 diet did not affect egg production, increased hatchability of fertile eggs, decreased embryonic mortality between d 3 to 21 of incubation, and increased the number of first-grade chicks. It was concluded that a low-protein diet during rearing changed body composition with positive effects on incubation traits during the first phase of lay and improved egg production during the second phase of lay in broiler breeders. A high-energy or low-energy diet compared to a standard diet during the first phase of lay slightly decreased total and settable egg numbers while a high-energy diet during the second phase of lay increased hatchability and number of saleable chicks.
NASA Astrophysics Data System (ADS)
Nguyen, Nghia Trong
Energy levels of a hydrogenic impurity (Si) in the (GaAs/Ga_{1-x}Al_{x }As) quantum-well systems with and without an applied magnetic field perpendicular to the interfaces have been studied theoretically. A variational approach employing the envelope wavefunction approximation has been used. The envelope wavefunction is chosen to be a product of a combination (mixing) of one or more confined states of a free electron in the one dimensional quantum-well potential considered with Gaussian trial functions. First, the study is focused on a coupled double -quantum-well model which serves as a bridge between the single-, and multiple-quantum-well structures. It is found that the binding energies depend significantly upon the well width, the barrier width, the location of the impurity, and the magnetic field. A comparison with recent experiments demonstrates that intersubband mixing plus the difference in electron effective-masses in the two semiconductors should be included in the calculations. Next, the problem is extended to the cases of multiple-quantum-well model with narrow barriers. For the doped well at the center of the structure in zero field, the calculated binding energies do not change in any significant way beyond 15 periods for either of two structures investigated (with periodicities of 80A well-9A barrier and 40A well -9A barrier). Calculations are also performed for superlattices with 15 periods in the presence of the magnetic field. Very good agreement is obtained in comparing the results with recent measurements. For the doped well at various locations within the structure, the outer boundary of the finite superlattice (15 wells) has significant effect on the binding energies, especially when the doped well is less than 4 wells away from the boundary. Finally, in a departure from above approach, we have attempted to simplify the problem by subsumming the entire effect of the superlattice periodic potential in the electron effective-mass (miniband
Farrar, John T.; Sammel, Mary D.; Gallo, Joseph J.
2008-01-01
Abstract Objective To determine the efficacy of the food supplement OPC Factor™ to increase energy levels in healthy adults aged 45 to 65. Design Randomized, placebo-controlled, triple-blind crossover study. Subjects Twenty-five (25) healthy adults recruited from the University of Pennsylvania Health System. Interventions OPC Factor,™ (AlivenLabs, Lebanon, TN) a food supplement that contains oligomeric proanthocyanidins from grape seeds and pine bark along with other nutrient supplements including vitamins and minerals, was in the form of an effervescent powder. The placebo was similar in appearance and taste. Outcome measures Five outcome measurements were performed: (1) Energy subscale scores of the Activation–Deactivation Adjective Check List (AD ACL); (2) One (1) global question of percent energy change (Global Energy Percent Change); (3) One (1) global question of energy change measured on a Likert scale (Global Energy Scale Change); 4. One (1) global question of percent overall status change (Global Overall Status Percent Change); and (5) One (1) global question of overall status change measured on a Likert scale (Global Overall Status Scale Change). Results There were no carryover/period effects in the groups randomized to Placebo/Active Product sequence versus Active Product/Placebo sequence. Examination of the AD ACL Energy subscale scores for the Active Product versus Placebo comparison revealed no significant difference in the intention-to-treat (IT) analysis and the treatment received (TR) analysis. However, Global Energy Percent Change (p = 0.06) and Global Energy Scale Change (p = 0.09) both closely approached conventional levels of statistical significance for the active product in the IT analysis. Global Energy Percent Change (p = 0.05) and Global Energy Scale Change (p = 0.04) reached statistical significance in the TR analysis. A cumulative percent responders analysis graph indicated greater response rates for the active
Identification Schemes from Key Encapsulation Mechanisms
NASA Astrophysics Data System (ADS)
Anada, Hiroaki; Arita, Seiko
We propose a generic conversion from a key encapsulation mechanism (KEM) to an identification (ID) scheme. The conversion derives the security for ID schemes against concurrent man-in-the-middle (cMiM) attacks from the security for KEMs against adaptive chosen ciphertext attacks on one-wayness (one-way-CCA2). Then, regarding the derivation as a design principle of ID schemes, we develop a series of concrete one-way-CCA2 secure KEMs. We start with El Gamal KEM and prove it secure against non-adaptive chosen ciphertext attacks on one-wayness (one-way-CCA1) in the standard model. Then, we apply a tag framework with the algebraic trick of Boneh and Boyen to make it one-way-CCA2 secure based on the Gap-CDH assumption. Next, we apply the CHK transformation or a target collision resistant hash function to exit the tag framework. And finally, as it is better to rely on the CDH assumption rather than the Gap-CDH assumption, we apply the Twin DH technique of Cash, Kiltz and Shoup. The application is not “black box” and we do it by making the Twin DH technique compatible with the algebraic trick. The ID schemes obtained from our KEMs show the highest performance in both computational amount and message length compared with previously known ID schemes secure against concurrent man-in-the-middle attacks.
Scientific review of the Welfare Food Scheme.
2002-01-01
The COMA Panel on Maternal and Child Nutrition has undertaken the first scientific review of the Welfare Food Scheme since its inception in 1940. It has: reviewed current dietary recommendations, identified from national data, population groups vulnerable to adverse nutritional outcomes, evaluated the contribution of the current scheme to prevention of these vulnerabilities and identified further information needs and highlighted improvements likely to be cost neutral. Originally the Scheme incorporated universal provision. Subsequently it was targeted at the most socio-economically vulnerable. Today, a quarter of children under five are beneficiaries by virtue of their family's income. The Scheme has two principal beneficiary groups: pregnant women, mothers and young chidren in families eligible for certain social security benefits. With the exception of children under one year of age, all are entitled to a pint of milk a day (using redeemable milk tokens) and free vitamin supplements (available from designated clinics). Infant formula instead of milk is available for infants who are not breastfed. children under five years attending Scheme-registered day care facilities can receive one third of a pint of milk a day. Children aged 5-16 years not registered at school by virtue of mental or physical disability are entitled to a pint of milk a day. The following adverse nutritional outcomes were considered: pregnant women and mothers low uptake of periconceptional folic acid supplements low dietary intake during pregnancy vitamin D deficiency.
Selecting optimal partitioning schemes for phylogenomic datasets.
Lanfear, Robert; Calcott, Brett; Kainer, David; Mayer, Christoph; Stamatakis, Alexandros
2014-04-17
Partitioning involves estimating independent models of molecular evolution for different subsets of sites in a sequence alignment, and has been shown to improve phylogenetic inference. Current methods for estimating best-fit partitioning schemes, however, are only computationally feasible with datasets of fewer than 100 loci. This is a problem because datasets with thousands of loci are increasingly common in phylogenetics. We develop two novel methods for estimating best-fit partitioning schemes on large phylogenomic datasets: strict and relaxed hierarchical clustering. These methods use information from the underlying data to cluster together similar subsets of sites in an alignment, and build on clustering approaches that have been proposed elsewhere. We compare the performance of our methods to each other, and to existing methods for selecting partitioning schemes. We demonstrate that while strict hierarchical clustering has the best computational efficiency on very large datasets, relaxed hierarchical clustering provides scalable efficiency and returns dramatically better partitioning schemes as assessed by common criteria such as AICc and BIC scores. These two methods provide the best current approaches to inferring partitioning schemes for very large datasets. We provide free open-source implementations of the methods in the PartitionFinder software. We hope that the use of these methods will help to improve the inferences made from large phylogenomic datasets.
Explicit and implicit finite difference schemes for fractional Cattaneo equation
NASA Astrophysics Data System (ADS)
Ghazizadeh, H. R.; Maerefat, M.; Azimi, A.
2010-09-01
In this paper, the numerical solution of fractional (non-integer)-order Cattaneo equation for describing anomalous diffusion has been investigated. Two finite difference schemes namely an explicit predictor-corrector and totally implicit schemes have been developed. In developing each scheme, a separate formulation approach for the governing equations has been considered. The explicit predictor-corrector scheme is the fractional generalization of well-known MacCormack scheme and has been called Generalized MacCormack scheme. This scheme solves two coupled low-order equations and simultaneously computes the flux term with the main variable. Fully implicit scheme however solves a single high-order undecomposed equation. For Generalized MacCormack scheme, stability analysis has been studied through Fourier method. Through a numerical test, the experimental order of convergency of both schemes has been found. Then, the domain of applicability and some numerical properties of each scheme have been discussed.
Scheme variations of the QCD coupling
NASA Astrophysics Data System (ADS)
Boito, Diogo; Jamin, Matthias; Miravitllas, Ramon
2017-03-01
The Quantum Chromodynamics (QCD) coupling αs is a central parameter in the Standard Model of particle physics. However, it depends on theoretical conventions related to renormalisation and hence is not an observable quantity. In order to capture this dependence in a transparent way, a novel definition of the QCD coupling, denoted by â, is introduced, whose running is explicitly renormalisation scheme invariant. The remaining renormalisation scheme dependence is related to transformations of the QCD scale Λ, and can be parametrised by a single parameter C. Hence, we call â the C-scheme coupling. The dependence on C can be exploited to study and improve perturbative predictions of physical observables. This is demonstrated for the QCD Adler function and hadronic decays of the τ lepton.