A new accurate measurement of the 27Al(n,2n)26Al excitation function leading to the ground state of 26Al(t1/2=7.1 x 105 years) in the near-threshold region (Eth=13.55 MeV) was performed, with the goal to achieve relative cross-sections with the highest accuracy possible using proven methods. In addition, the measurements were also designed to provide good absolute cross-section values, since absolute cross-sections are important for radioactive waste predictions in future fusion reactor materials. Samples of Al metal were irradiated with neutrons in the energy range near threshold (En=13.5-14.8 MeV) in Vienna and St. Petersburg, and at 14.8 MeV in Tokai-mura. In addition, irradiations with neutrons of higher energies (17 and 19 MeV) were performed in Tuebingen, to obtain also cross-section values well above threshold. The amount of 26Al produced during the irradiations was measured via accelerator mass spectrometry (AMS). With this system, a background as low as 3 x 10-15 for 26Al/27Al isotope ratios was obtained, corresponding to a (n,2n) cross-section of 0.04 mb. Utilizing AMS, cross-sections with much higher precision and considerably closer to the threshold than in previous investigations were measured. A substantial improvement in the knowledge of this excitation function was obtained. Its expected strongly non-linear behaviour near threshold makes the production of 26Al sensitive to temperature changes in a deuterium-tritium (D-T) fusion plasma. The prerequisite for such an application as a temperature monitor, namely a very well-known shape of the excitation function, was met. A quantitative prediction of the sensitivity of this method for monitoring the temperature in a D-T fusion plasma was therefore possible. (orig.)
HAN Jian-Long; WU He-Yu; LI Zhi-Chang; LU Xiu-Qin; ZHAO Kui; ZHOU Ping; LIU Jian-Cheng; XU Guo-Ji; Sergey Yu Kun; WANG Qi; BAI Zhen; DONG Yu-Chuan; LI Song-Lin; DUAN Li-Min; XU Hu-Shan; XU Hua-Gen; CHEN Ruo-Fu
2008-01-01
@@ Excitation functions have been measured for different projectile-like fragments produced in 27 Al(19 F,x)y reactions at incident energies from 110.25 to 118. 75 Me V in 250 ke V steps. Strong cross section fluctuations of the excitation functions are observed. The cross-correlation coefficients of the excitation functions for different atomic number Z and for different scattering angle θcm have been deduced. These coefficients are much larger than the statistical theoretical calculated ones. This indicates that there are strong correlations between different exit channels in the dissipative heavy ion collision of 27 Al(19 F,x )y.
Study of the excitation functions of 27Al(n,α)24Na, 27Al(n,p)27Mg and 28Si(n,p)28Al reactions
Cross sections for the reactions 27Al(n, p)27Mg and 28Si(n, p)28Al were measured by activation method between 13.40 and 14.83 MeV neutron energy. An accuracy of about 4% was achieved using the 27Al(n, α)24Na reaction as a reference at 14.1 MeV where the relative excitation function has also been measured. Results obtained were compared to a recent compilation and that calculated by the Hauser-Feshbach model. Using the back-shifted level density formula and taking into account the contribution of the separated levels, the calculations were extended to the energy range from the threshold to 18 MeV. A structure was observed in the 27Al(n, α)24Na reaction cross section curve around 14 MeV neutron energy. (orig.)
Wallner, A; Priller, A; Steier, P; Vonach, H; Chuvaev, S V; Filatenkov, A A; Ikeda, Y; Mertens, G; Rochow, W
2003-01-01
A new accurate measurement of the sup 2 sup 7 Al(n,2n) sup 2 sup 6 Al excitation function leading to the ground state of sup 2 sup 6 Al(t sub 1 sub / sub 2 =7.1 x 10 sup 5 years) in the near-threshold region (E sub t sub h =13.55 MeV) was performed, with the goal to achieve relative cross-sections with the highest accuracy possible using proven methods. In addition, the measurements were also designed to provide good absolute cross-section values, since absolute cross-sections are important for radioactive waste predictions in future fusion reactor materials. Samples of Al metal were irradiated with neutrons in the energy range near threshold (E sub n =13.5-14.8 MeV) in Vienna and St. Petersburg, and at 14.8 MeV in Tokai-mura. In addition, irradiations with neutrons of higher energies (17 and 19 MeV) were performed in Tuebingen, to obtain also cross-section values well above threshold. The amount of sup 2 sup 6 Al produced during the irradiations was measured via accelerator mass spectrometry (AMS). With this...
Measurement of nuclear potentials from fusion excitation functions
The basis for measuring nuclear potentials from fusion excitation functions at energies above barrier is reviewed. It is argued that because of experimental and conceptual problems fusion excitation functions at high energies cannot lead to model independent measurements of internuclear potential at small separations. The Al 27 + Ne 20 reaction previously analyzed by others is used as an example of problems arising from the inability to distinguish complete and incomplete fusion in experimental data
Evaluation of Excitation Function for 64Zn
2008-01-01
<正>Present work concerns the evaluated neutron induced excitation function data for 64Zn, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 64Zn
Evaluation of Excitation Function for 182Ta
2008-01-01
<正>Present work concerns the evaluated neutron induced excitation function data for 182Ta, and mainly on (n, γ) reaction channel. The related experimental data were collected, analyzed and corrected for 182Ta
Neutron excitation function guide for reactor dosimetry
Neutron Excitation Function Guide for Reactor Dosimetry (NEFGRD) has been prepared in the Ukrainian Nuclear Data Center (UKRNDC) using ZVV 9.2 code for graphical data presentation. The data can be retrieved through Web or obtained on CD-ROM or as hard copy report. NEFGRD contains graphical and text information for 56 nuclides (81 dosimetry reactions). Each reaction is provided by the information part and several graphical function blocks (from one to nine). (author)
Photoluminescence and excitation spectra of GaAs-Ga(Al)As strongly coupled double well superlattice
The electron and holes mini-bands are calculated as a function of the parallel momentum for a strongly coupled double well structure. Photoluminescence and excitation spectra for 45A GaAs wells separated by 12A Ga(Al)As barrier is analyzed. (Author)
Michel, R., E-mail: michel@irs.uni-hannover.de [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Hansmann, D. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Neumann, S. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany); Glasser, W. [Institute for Radioecology and Radiological Protection, Leibniz University Hannover (Germany); Schuhmacher, H.; Dangendorf, V.; Nolte, R. [Physikalisch-Technische Bundesanstalt (PTB), Braunschweig (Germany); Herpers, U. [Dept. for Nuclear Chemistry, University of Cologne (Germany); Smirnov, A.N.; Ryzhov, I.V. [V. G. Khlopin Radium Institute, St. Petersburg (Russian Federation); Prokofiev, A.V. [The Svedberg Laboratory (TSL), Uppsala University (Sweden); Dept. of Physics and Astronomy, Uppsala University (Sweden); Malmborg, P. [The Svedberg Laboratory (TSL), Uppsala University (Sweden); Kollár, D. [Dept. of Nuclear Physics, Comenius University, Bratislava (Slovakia); Meulders, J.-P. [Université Catholique de Louvain (UCL), Louvain-la-Neuve (Belgium)
2015-01-15
Irradiation experiments with well-characterized, quasi mono-energetic neutrons of energies between 32.7 MeV and 175.4 MeV were performed at UCL/Louvain-la-Neuve and TSL/Uppsala. The abundances of relatively short-lived residual radionuclides from 13 different target elements were determined by γ-spectrometry. More than 100 excitation functions of neutron-induced reactions were unfolded based on the neutron spectra and the radionuclide abundances with the aid of additional information that was provided by “guess” excitation functions calculated by the TALYS 1.0 code. The results are compared with the sparse existing data from other authors. The new excitation functions were validated by calculation of and comparison with experimental thick-target production rates. Consistency with neutron excitation functions up to 1.6 GeV, which were derived earlier by unfolding the thick-target production rates, was so demonstrated.
Irradiation experiments with well-characterized, quasi mono-energetic neutrons of energies between 32.7 MeV and 175.4 MeV were performed at UCL/Louvain-la-Neuve and TSL/Uppsala. The abundances of relatively short-lived residual radionuclides from 13 different target elements were determined by γ-spectrometry. More than 100 excitation functions of neutron-induced reactions were unfolded based on the neutron spectra and the radionuclide abundances with the aid of additional information that was provided by “guess” excitation functions calculated by the TALYS 1.0 code. The results are compared with the sparse existing data from other authors. The new excitation functions were validated by calculation of and comparison with experimental thick-target production rates. Consistency with neutron excitation functions up to 1.6 GeV, which were derived earlier by unfolding the thick-target production rates, was so demonstrated
A new measurement of pantip excitation functions
In a recent experiment at the CERN Proton Synchrotron (PS) the proton-antiproton excitation functions of the annihilation as well as of the elastic channel have been measured in the laboratory momentum range from 370 to 1000 MeV/c. The experiment was characterized by a r.m.s. mass resolution of 0.4 MeV/c2 and a statistical accuracy of 1.2% for the annihilation channel. With this precision a narrow structure, about 4 MeV/c2 wide, at a mass of 1936 MeV/c2 is observed in the annihilation channel
Fusion excitation functions involving transitional nuclei
Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others
1995-08-01
Measurements of fusion excitation functions involving transitional nuclei {sup 78}Kr and {sup 100}Mo showed a different behavior at low energies, if compared to measurements with {sup 86}Kr and {sup 92}Mo. This points to a possible influence of nuclear structure on the fusion process. One way to characterize the structure of vibrational nuclei is via their restoring force parameters C{sub 2} which can be calculated from the energy of the lowest 2{sup +} state and the corresponding B(E2) value. A survey of the even-even nuclei between A = 28-150 shows strong variations in C{sub 2} values spanning two orders of magnitude. The lowest values for C{sub 2} are observed for {sup 78}Kr, {sup 104}Ru and {sup 124}Xe followed by {sup 74,76}Ge, {sup 74,76}Se, {sup 100}Mo and {sup 110}Pd. In order to learn more about the influence of {open_quotes}softness{close_quotes} on the sub-barrier fusion enhancement, we measured cross sections for evaporation residue production for the systems {sup 78}Kr + {sup 104}Ru and {sup 78}Kr + {sup 76}Ge with the gas-filled magnet technique. For both systems, fusion excitation functions involving the closed neutron shell nucleus {sup 86}Kr were measured previously. The data are presently being analyzed.
Study of incomplete fusion dynamics: analysis of excitation functions
With a view to study complete fusion and incomplete fusion in several projectile target combinations, a programme of precise measurements of cross-sections and analysis of excitation functions has been undertaken. As a part of the ongoing programme, excitation functions for six reactions in 16O + 169Tm system have been measured
Excited states of hydrogen shallow impurities in GaAs-Ga Al As quantum wells
The study of shallow impurities in semiconductor heterostructures, such as quantum and superlattices, has been of continuous interest over the last years. Successful comparisons between experimental results photoluminescence: N.N Ledentsov et al., Appl. Phys. A 54, 261 (1992) and theoretical calculations [L.E. Oliveira and G.D. Mahan, Phys. Rev. B 47, 2406 (1993)] constitute a strong motivation for an in-depth theoretical study. We present a variational calculation of the binding energies of shallow donors in a Ga-As-AlGaAs quantum well. The energies and variational wave functions associated to the ground state (1s-like) as well as some excited states (2s, 2pxy, 2pxy, 3s, 3pxy, and 3p like) are obtained as functions of the position of the impurity (zi) in the well. The density of impurity states, intra-donor transition strengths and the infrared absorption spectra are calculated for some of these excited states and results compared with previous theoretical [S. Fraizzoli, F. Bassani, and R. Buczko, Phys. rev. B 41, 5096 (1990)] and experimental works [N.C. Jarosik et al., Phys. Rev. Lett. 54, 1283 (1985). (author)
Empirical systematics for selection of threshold reaction excitation functions
This report is devoted to empirical excitation functions systematics of threshold reactions (n,p), (n,α), (n,2n) and (n,3n). The shapes and maximum cross sections of excitation functions were analysed as functions of neutron excess (N-Z) and mass number A. Some systematical trends are shown for the fission and (n,2n) cross sections of fissile isotopes. (author)
Exact ensemble density-functional theory for excited states
Yang, Zeng-hui; Pribram-Jones, Aurora; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A
2014-01-01
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) of excited states from the ground and excited states of helium. The exchange-correlation potential is compared with current approximations, which miss prominent features. The ensemble derivative discontinuity is tested, and the virial theorem is proven and illustrated.
Functional Integrals and Collective Excitations in Boson-Fermion Model
YAN Jun
2006-01-01
In this paper, collective excitations in the boson-fermion model are investigated by means of functional integration method. The equations of energy gap and excitation spectrum are derived. Moreover, the Bose energy spectrum of zero wave vector Fermi fields is also calculated.
Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory
Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D.
2016-01-01
Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases...... linear response extension of CAS-srDFT, we compare the first 7-8 excited states of the nucleobases with perturbative multireference approaches as well as coupled cluster based methods. Our results show that the CAS-srDFT method can provide accurate excitation energies in good correspondence with the...
Efficient basis for the Dicke model: II. Wave function convergence and excited states
An extended bosonic coherent basis has been shown by Chen et al (2008 Phys. Rev. A 78 051801) and Liu T et al (2009 Phys. Rev. A 80 165308) to provide numerically exact solutions of the finite-size Dicke model. The advantages in employing this basis, as compared with the photon number (Fock) basis, are exhibited to be valid for a large region of the Hamiltonian parameter space and many excited states by analyzing the convergence in the wave functions. (paper)
Density functional theory generalized to degenerate excited states
In this paper it is shown that the density functional theory can be generalized to systems with degenerate excited states. There is a one-to-one map between the subspace, spanned by the ground state and any one of the first degenerate excited states, and the sum of their densities. But only a one way correspondence exists between external potential and subspace, as well as between external potential and the sum of densities. The extension of the Hohenberg-Kohn-Sham theory for degenerate excited states has also been developed. (author)
Excitation Spectra of Nucleobases with Multiconfigurational Density Functional Theory.
Hubert, Mickaël; Jensen, Hans Jørgen Aa; Hedegård, Erik D
2016-01-14
Range-separated hybrid methods between wave function theory and density functional theory (DFT) can provide high-accuracy results, while correcting some of the inherent flaws of both the underlying wave function theory and DFT. We here assess the accuracy for excitation energies of the nucleobases thymine, uracil, cytosine, and adenine, using a hybrid between complete active space self-consistent field (CASSCF) and DFT methods. The method is based on range separation, thereby avoiding all double-counting of electron correlation and is denoted long-range CASSCF short-range DFT (CAS-srDFT). Using a linear response extension of CAS-srDFT, we compare the first 7-8 excited states of the nucleobases with perturbative multireference approaches as well as coupled cluster based methods. Our results show that the CAS-srDFT method can provide accurate excitation energies in good correspondence with the computationally more expensive methods. PMID:26669578
The systematics of (n,2n) reaction excitation function
Based on the constant temperature evaporation model taking the competition of (n,3n) reaction and the contribution of preequilibrium emission into account, the systematics formulae of (n,2n) reaction excitation function have been established. The systematics behaviours of (n,2n) reaction excitation function have been studied. There are two systematics parameters T and σn,M, and can be adjusted in the formulae. For getting the two parameters, the new evaluated data of (n,2n) reactions were adopted and fitted by means of the nonlinear least squares method. The fitted results agree fairly well with the measured data at 45≤A≤210 below 30 MeV. Based on a body of new measurements, the reliability to predict (n,2n) reaction excitation function is improved. Hence more accurate systematics prediction for unmeasured nucleus or energy range may be provided.
The systematics of (n,2n) reaction excitation function
Wang Jimin, E-mail: jmwang@ciae.ac.c [China Institute of Atomic Energy, P.O. Box 275(41), Beijing 102413 (China); Tao Xi; Huang Xiaolong; Zhuang Youxiang [China Institute of Atomic Energy, P.O. Box 275(41), Beijing 102413 (China)
2010-07-01
Based on the constant temperature evaporation model taking the competition of (n,3n) reaction and the contribution of preequilibrium emission into account, the systematics formulae of (n,2n) reaction excitation function have been established. The systematics behaviours of (n,2n) reaction excitation function have been studied. There are two systematics parameters T and {sigma}{sub n,M}, and can be adjusted in the formulae. For getting the two parameters, the new evaluated data of (n,2n) reactions were adopted and fitted by means of the nonlinear least squares method. The fitted results agree fairly well with the measured data at 45{<=}A{<=}210 below 30 MeV. Based on a body of new measurements, the reliability to predict (n,2n) reaction excitation function is improved. Hence more accurate systematics prediction for unmeasured nucleus or energy range may be provided.
Excitations and benchmark ensemble density functional theory for two electrons
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two-electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange, is derived. Exact conditions that are proven include the signs of the correlation energy components and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble
Excitations and benchmark ensemble density functional theory for two electrons
Pribram-Jones, Aurora; Trail, John R; Burke, Kieron; Needs, Richard J; Ullrich, Carsten A
2014-01-01
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for both exchange and correlation, and the asymptotic behavior of the potential for small weights of the excited states. Many energy components are given as a function of the weights for two electrons in a one-dimensional flat box, in a box with a large barrier to create charge transfer excitations, in a three-dimensional harmonic well (Hooke's atom), and for the He atom singlet-triplet ensemble, singlet-triplet-singlet ensemble, and triplet bi-ensemble.
Fluctuations in the excitation functions of dissipative heavy ion collisions
Excitation functions have been measured for different charge products of the 28Si+64Ni reaction in the energy range 120-126.75 MeV in 250 keV steps (lab). Dissipative cross sections have shown fluctuations with coherence energies in the range 200-800 keV (CM). The formation of a dinuclear intermediate system is suggested. (orig.)
El strength function at high spin and excitation energy
Recently giant dipole resonance-like concentration of the dipole strength function in nuclei was observed at both high excitation energies and high spins. This observation raises the possibility of obtaining new information on the shape of rapidly rotating heated nuclei. Recent experimental results on this subject are reviewed
Miller, Stephen R.; Schultz, Nathan E.; Truhlar, Donald G.; Leopold, Doreen G.
2009-01-01
Computational results are reported for the ground and low-lying excited electronic states of Al3- and Al3 and compared with the available spectroscopic data. In agreement with previous assignments, the six photodetachment transitions observed in the vibrationally resolved 488nm photoelectron spectrum of Al3- are assigned as arising from the ground X˜A1'1(A11) and excited B23 states of Al3- and accessing the ground X˜A1'2(A12) and excited A2″2(B12), A24, and B22 states of Al3 (with C2v labels for D3h states in parentheses). Geometries and vibrational frequencies obtained by PBE0 hybrid density functional calculations using the 6-311+G(3d2f) basis set and energies calculated using coupled cluster theory with single and double excitations and a quasiperturbative treatment of connected triple excitations (CCSD(T)) with the aug-cc-pVxZ {x =D, T, Q} basis sets with exponential extrapolation to the complete basis set limit are in good agreement with experiment. Franck-Condon spectra calculated in the harmonic approximation, using either the Sharp-Rosenstock-Chen method which includes Duschinsky rotation or the parallel-mode Hutchisson method, also agree well with the observed spectra. Possible assignments for the higher-energy bands observed in the previously reported UV photoelectron spectra are suggested. Descriptions of the photodetachment transition between the Al3- and Al3 ground states in terms of natural bond order (NBO) analyses and total electron density difference distributions are discussed. A reinterpretation of the vibrational structure in the resonant two-photon ionization spectrum of Al3 is proposed, which supports its original assignment as arising from the X˜A1'2 ground state, giving an Al3 bond dissociation energy, D0(Al2-Al), of 2.403±0.001eV. With this reduction by 0.3eV from the currently recommended value, the present calculated dissociation energies of Al3, Al3-, and Al3+ are consistent with the experimental data.
Dielectric Function and Electronic Excitations of Functionalized DNA Thin Films
Lee, Hosuk; Lee, Hosun; Lee, Jung Eun; Rha Lee, U.; Choi, Dong Hoon
2010-06-01
We measure the dielectric functions of organic-soluble, functionalized DNAs bearing functional moieties in the near-infrared, visible, and ultra-violet spectra by using spectroscopic ellipsometry. Natural double-stranded DNA is dissolved in water and reacted with carbazole-based trimethyl ammonium bromide, cetyltrimethylammonium bromide, and chalcone-terminated trimethyl ammonium bromide. The functional DNA products are all precipitated and filtered for washing and drying. We successfully prepare functionalized DNAs that are insoluble in water but soluble in organic solvents. The thin films are fabricated by using the spin coating technique after preparing solutions in either homogeneous or mixed organic solvents. We measure the ultraviolet-visible absorbance spectra of the films. The absorbance spectra show that the optical energy gaps of the functionalized DNAs change little even though the DNAs are connected to the complex molecules by electrostatic interaction. From the measured ellipsometric angles, we estimate the dielectric functions by using parametric optical constant model and layer model analysis. Depending on the nature of the attached complex molecules, the dielectric functions change, new optical structures develop below and above band gaps arising from the side molecules, and the optical energy gaps of the DNAs are altered slightly by weak coupling to the tethered complex molecules.
Reduction of nonlinear resonance excitation from insertion devices in the ALS
Theoretical studies of Lawrence Berkeley Laboratory's Advanced Light Source (ALS) storage ring predict strong field insertion devices will break the rings symmetry, increasing resonance excitation that may reduce the dynamic aperture and thus the beam lifetime. The authors have embarked on an experimental program to study the strength of nonlinear resonance excitation in the ALS when insertion devices are present. They observe an enhancement in the resonance excitation of a third-order resonance when the gap of the insertion device is narrowed. They also find that it is possible to suppress this resonance by detuning two quadruples on either side of the insertion device. The results of this study are presented in this paper
Excitation Functions of Deuteron Induced Nuclear Reactions on Iron
The excitation functions were measured for nuclear reactions induced by deuterons on natural iron leading to the production of 52g,54Mn and 55,56,57,58gCo radionuclides in the energy range from threshold energy up to 10 MeV. The measured data were compared with other measured data and also with the results of theoretical calculations using the default parameters of the codes EMPIRE-3.0 and TALYS. The coulomb barrier Bc for iron target was calculated and the excitation curves were discussed taking in consideration the deuteron breakup and the pre-equilibrium emission processes. The integral yields of 55,56,57,58gCO radionuclides were calculated as a function of deuteron energy
Leptin regulation of neuronal excitability and cognitive function
Harvey., Jenni
2007-01-01
Leptin, a hormone produced by adipocytes, provides signals to specific regions of the hypothalamus to control energy homeostasis. However, the past decade of research has not only revealed that leptin receptors are widely expressed in the CNS, but has also identified numerous additional functions for this hormone in the brain. In particular, there is evidence that leptin influences neuronal excitability via the activation as well as trafficking of specific potassium channels in several brain ...
Excitation and de-excitation mechanisms of Er-doped GaAs and AlGaAs. Doctoral thesis
Elsaesser, D.W.
1992-12-01
Electrical and optical characterization have been performed on GaAs and AlxGa1-xAs samples doped with Er either by ion implantation or during Molecular Beam Epitaxial (MBE) growth. Deep Level Transient Spectroscopy (DLTS) and Temperature-Dependent Hall Effect (TDH) measurements indicated the presence of two hole traps in Er-doped GaAs, at 35 and 360 meV above the valence band maximum. The former (shallower) center was thought to be due to Er substituting for a Ga atom (ErGa) and giving rise to an isoelectronic impurity potential. The second center was attributed to an Er atom occupying an interstitial position (Er(i)). Annealing studies performed on Er-implanted GaAs indicated that the ErGa center preferentially formed at higher annealing temperatures ( > 850 deg C), with the Er(i) reaching a maximum concentration at an annealing temperature of around 750 deg C. Optical characterization performed by Photoluminescence (PL) measurements showed that the Er(i) center gave a much stronger Er-related intra-4f shell emission. Mechanisms for the excitation of the 4f shells of these two centers are discussed. Similar optically active Eri centers may be forming in AlGaAs....Rare earth, Er, DLTS, Isoelectronic, GaAs, AlGaAs, Ion implantation, MBE, Luminescence, Hall effect.
Coupled cluster Green function: Model involving single and double excitations
Bhaskaran-Nair, Kiran; Kowalski, Karol; Shelton, William A.
2016-04-01
In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. To demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.
Evaluations of cross sections and their associated covariance matrices have been carried out for five dosimetry reactions: - excitation functions were re-evaluated for the 27Al(n,α)24Na, 55Mn(n,2n)54Mn and 90Zr(n,2n)89m+gZr reactions over the neutron energy range from threshold to 40 MeV; - excitation functions were re-evaluated for the 59Co(n,p)59Fe and 59Co(n,2n)58m+gCo reactions over the neutron energy range from threshold to 60 MeV. Uncertainties in the cross sections for all of those reactions were also derived in the form of relative covariance matrices. Benchmark calculations performed for 235U thermal fission and 252Cf spontaneous fission neutron spectra show that the integral cross sections calculated from the newly evaluated excitation functions exhibit improved agreement with related experimental data when compared with the equivalent data from the IRDF-2002 library. (author)
Moustaka, Julietta; Ouzounidou, Georgia; Bayçu, Gülriz; Moustakas, Michael
2016-08-01
The phytotoxic aluminum species (Al(3+)) is considered as the primary factor limiting crop productivity in over 40 % of world's arable land that is acidic. We evaluated the responses of two wheat cultivars (Triticum aestivum L.) with differential Al resistance, cv. Yecora E (Al-resistant) and cv. Dio (Al-sensitive), exposed to 0, 37, 74 and 148 μM Al for 14 days in hydroponic culture at pH 4.5. With increasing Al concentration, leaf Ca(2+) and Mg(2+) content decreased, as well as the effective quantum yield of photosystem II (PSII) photochemistry (Φ PSII ), while a gradual increase in leaf membrane lipid peroxidation, Al accumulation, photoinhibition (estimated as F v /F m ), and PSII excitation pressure (1 - q p ) occurred. However, the Al-resistant cultivar with lower Al accumulation, retained larger concentrations of Ca(2+) and Mg(2+) in the leaves and kept a larger fraction of the PSII reaction centres (RCs) in an open configuration, i.e. a higher ratio of oxidized to reduced quinone A (QA), than plants of the Al-sensitive cultivar. Four times higher Al concentration in the nutrient solution was required for Al-resistant plants (148 μM Al) than for Al-sensitive (37 μM Al), in order to establish the same closed RCs. Yet, the decline in photosynthetic efficiency in the cultivar Dio was not only due to closure of PSII RCs but also to a decrease in the quantum yield of the open RCs. We suggest that Al(3+) toxicity may be mediated by nutrient deficiency and oxidative stress, and that Al-resistance of the wheat cultivar Yecora E, may be due at least partially, from the decreased Al accumulation that resulted to decreased reactive oxygen species (ROS) formation. However, under equal internal Al accumulation (exposure Al concentration: Dio 74 μM, Yecora E 148 μM) that resulted to the same oxidative stress, the reduced PSII excitation pressure and the better PSII functioning of the Al-resistant cultivar was probably due to the larger concentrations of Ca
Proton and deuteron induced reactions on natGa: Experimental and calculated excitation functions
Hermanne, A.; Adam-Rebeles, R.; Tárkányi, F.; Takács, S.; Ditrói, F.
2015-09-01
Cross-sections for reactions on natGa, induced by protons (up to 65 MeV) and deuterons (up to 50 MeV), producing γ-emitting radionuclides with half-lives longer than 1 h were measured in a stacked-foil irradiation using thin Ga-Ni alloy (70-30%) targets electroplated on Cu or Au backings. Excitation functions for generation of 68,69Ge, 66,67,68,72Ga and 65,69mZn on natGa are discussed, relative to the monitor reactions natAl(d,x)24,22Na, natAl(p,x)24,22Na, natCu(p,x)62Zn and natNi(p,x)57Ni. The results are compared to our earlier measurements, the scarce literature values and to the results of the code TALYS 1.6 (online database TENDL-2014).
Moments for Generating Functions of Al-Salam-Carlitz Polynomials
Jian Cao
2012-01-01
We employ the moment representations for Al-Salam-Carlitz polynomials and show how to deduce bilinear, trilinear, and multilinear generating functions for Al-Salam-Carlitz polynomials. Moreover, we obtain two terminating generating functions for Al-Salam-Carlitz polynomials by the method of moments.
West, H.I. Jr. [ed.; Lanier, R.G.; Mustafa, M.G.; Nuckolls, R.M.; Nagle, R.J.; O`Brien, H. [Lawrence Livermore National Lab., CA (United States); Frehaut, J.; Adam, A.; Philis, C. [Service de Physique et Techniques Nucleaires, Centre d`Etudes Bruyeres-le-Chatel, Boite Postale 12 (France)
1993-11-01
This report discusses: Fabrication of Plastic-Matrix-Encapsulated Accelerator Targets and Their Use in Measuring Nuclear Excitation Functions; Correcting Excitation Function Data in the Low Energy Region for Finite Thickness of the Target Foils, Including Effects of Straggling; Excitation Functions for the Nuclear Reactions on Titanium Leading to the Production {sup 48}V, {sup 44}Sc and {sup 47}Sc by Proton, Deuteron and Triton Irradiations at 0--35 MeV; Some Excitation Functions of Proton and Deuteron Induced Reactions on {sup 89}Y; Measurements of the Excitation Functions of the Isobaric Chain {sup 87}Y, {sup 87}Y{sup m}, {sup 87}Y{sup g} and {sup 87}Sr{sup m}; Levels in {sup 87}Y Observed in the Decay of {sup 87}Zr; and Nuclear Reaction Excitation Functions from the Irradiation of {sup 151,153}Eu with Protons And deuterons up to 35 MeV.
Optimization of Ground- and Excited-State Wave Functions and van der Waals Clusters
A quantum Monte Carlo method is introduced to optimize excited-state trial wave functions. The method is applied in a correlation function Monte Carlo calculation to compute ground- and excited-state energies of bosonic van der Waals clusters of up to seven particles. The calculations are performed using trial wave functions with general three-body correlations
Predictions of Excitation Functions of Super-Heavy Elements
A long-standing theoretical change is predictions of optimum incident systems, optimum incident energies, as well as those of maximum residue cross sections for synthesis of super-heavy elements (SHE). Theoretical predictions, however, have ambiguities stemming from two causes: unknown masses or shell correction energies (SCE) of SHE nuclei themselves and unexplained mechanism of the fusion hindrance, experimentally known since many years ago. On the former, there are rather precise predictions by structure studies, but they are different with each other, so predicted SCE's are not reliable precisely, because 1 MeV difference in them results in change in residue cross section about one order of magnitude through so-called survival probability (It should be noted that fission barrier of SHE is given totally by SCE). On the latter, there was no reaction theory encompassing the hindrance mechanism. The present authors have proposed the two-step model for the fusion process, which explains the hindrance qualitatively [1], and which is applicable to the cold as well as to the hot fusion paths [2]. However, the model overestimates the absolute values of the cross sections, if the masses predicted by P. Moeller et al. [3] are used. Examples of the calculated excitations are shown in Fig. 1 [4] and 2, with only one free parameter f, a factor for SCE, in order to reproduce order of magnitude of the cross sections. As for the formation step of the spherical compound nucleus, the present authors recently have made a closer analysis of fusion dynamics from di-nucleus to mono-nucleus, which improves predictions of fusion probability quantitatively [5]. That is expected to make a free parameter f to be unnecessary to introduce. Furthermore, the neck dynamics is found to depend on mass-asymmetry and thus, fusion probability depends on incident channel with the neck dynamics unknown so far. In connection with the question on which path is more favorable when we proceed to heavier
Electronic excitations: density-functional versus many-body Green's-function approaches
Onida, Giovanni; Reining, Lucia; Rubio, Angel
2002-04-01
Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations, which can be very efficiently carried out within density-functional theory. On the other hand, two theoretical and computational tools have come to prominence for the description of electronic excitations. One of them, many-body perturbation theory, is based on a set of Green's-function equations, starting with a one-electron propagator and considering the electron-hole Green's function for the response. Key ingredients are the electron's self-energy Σ and the electron-hole interaction. A good approximation for Σ is obtained with Hedin's GW approach, using density-functional theory as a zero-order solution. First-principles GW calculations for real systems have been successfully carried out since the 1980s. Similarly, the electron-hole interaction is well described by the Bethe-Salpeter equation, via a functional derivative of Σ. An alternative approach to calculating electronic excitations is the time-dependent density-functional theory (TDDFT), which offers the important practical advantage of a dependence on density rather than on multivariable Green's functions. This approach leads to a screening equation similar to the Bethe-Salpeter one, but with a two-point, rather than a four-point, interaction kernel. At present, the simple adiabatic local-density approximation has given promising results for finite systems, but has significant deficiencies in the description of absorption spectra in solids, leading to wrong excitation energies, the absence of bound excitonic states, and appreciable distortions of the spectral line shapes. The search for improved TDDFT potentials and kernels is hence a subject of increasing interest. It can be addressed within the framework of many-body perturbation theory: in fact, both the Green's functions and the TDDFT approaches profit
Two-body correlation function and its application to the excited states of He-like ions
The two-body correlation method, proposed by Wilets et al. and developed by the authors for calculating the correlation structure of light atoms, is further investigated and applied to He-like ion excited states. In this formalism, the variational calculation of the full atomic wave function is predicted in detail. The calculated atomic correlation energy results agree very well with that of other more complicated correlation methods such as CI and 1/Z perturbation expansion etc
Is There a Linear Building Transfer Function for Small Excitation?
Clinton, J. F.; Heaton, T. H.
2003-12-01
In the absence of actual building accelerometer data, the linear response of a structure to strong ground motion is estimated by the convolution of the dynamic response of the structure with an input ground motion. The input motion is usually provided by a local `reference' station record. In this study, we look at whether actual recorded ground motion at two instrumented buildings with well studied dynamic properties can be satisfactorily modeled using a local ground station. All stations record continuous 24-bit data streams on the CISN network, so analysis of a variety of weak earthquake motions, as well as ambient noise, is possible. Our buildings are the 9-story reinforced concrete Millikan Library (CISN Station MIK) and the 3-story braced steel frame Broad Center (CBC), both on the Caltech Campus. Motions recorded on their upper floors are compared with motions from ground stations located in the basement of a lightweight wood-frame house (GSA), and in a subsurface vault (CRP). All stations are within 200m of each other. Recent work using the new continuous datastream indicates that the natural frequencies of these structures can vary by up to 5% during normal ambient conditions, due to such factors as changing building usage, diurnal temperature variation, and wind/rainfall events. These shifts can be sudden, and models of building motions are sensitive to these previously un-documented changes. Further, during stronger motions, such as forced vibration testing, and minor earthquake shaking, natural frequencies are shown to drop by up to 10% (2003 M5.4 Big Bear Earthquake, Δ = 119km), with near-instantaneous recovery once the excitation is over. Moderate earthquakes can temporarily reduce frequencies by up to 30% with no apparent structural damage (1971 M6.6 San Fernando Earthquake, Δ = 31km). Post-event permanent reductions of about 10% have been observed. The ability to monitor these evolving dynamic characteristics makes a re-evaluation of the
Dorner, B. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)
1996-12-31
A short introduction to instrumental resolution is followed by a discussion of visibilities of phonon modes due to their eigenvectors. High precision phonon dispersion curves in GaAs are presented together with `ab initio` calculations. Al{sub 2}O{sub 3} is taken as an example of selected visibility due to group theory. By careful determination of phonon intensities eigenvectors can be determined, such as in Silicon and Diamond. The investigation of magnon modes is shown for the garnet Fe{sub 2}Ca{sub 3}(GeO{sub 4}){sub 3}, where also a quantum gap due to zero point spin fluctuations was observed. The study of the splitting of excitons in CsFeCl{sub 3} in an applied magnetic field demonstrates the possibilities of neutron polarisation analysis, which made it possible to observe a mode crossing. An outlook to inelastic X-ray scattering with very high energy resolution of synchrotron radiation is given with the examples of phonons in Beryllium and in water. (author) 19 figs., 36 refs.
A short introduction to instrumental resolution is followed by a discussion of visibilities of phonon modes due to their eigenvectors. High precision phonon dispersion curves in GaAs are presented together with 'ab initio' calculations. Al2O3 is taken as an example of selected visibility due to group theory. By careful determination of phonon intensities eigenvectors can be determined, such as in Silicon and Diamond. The investigation of magnon modes is shown for the garnet Fe2Ca3(GeO4)3, where also a quantum gap due to zero point spin fluctuations was observed. The study of the splitting of excitons in CsFeCl3 in an applied magnetic field demonstrates the possibilities of neutron polarisation analysis, which made it possible to observe a mode crossing. An outlook to inelastic X-ray scattering with very high energy resolution of synchrotron radiation is given with the examples of phonons in Beryllium and in water. (author) 19 figs., 36 refs
Wave Function Frozen-Density Embedding: Coupled Excitations.
Höfener, Sebastian; Visscher, Lucas
2016-02-01
We report quasi-ab initio correlated ground-state and excitation-energy calculations for agglomerates consisting of several molecules with total system sizes of up to more than one hundred atoms using a combination of a density-fitted, approximate second-order coupled-cluster singles and doubles (RICC2) method and frozen-density embedding (FDE), denoted RICC2-in-RICC2. Working equations are presented for CC2 ground-state energies and approximate coupled excitation energies, which are a necessary prerequisite for investigations of potential energy surfaces (PESs) of both ground and excited states. The approach is applicable to all systems that can be decomposed into interacting individual molecules for which the RICC2 calculation itself is feasible. Because of the absence of exact exchange in the formalism and the possibility to efficiently evaluate Coulomb coupling integrals using density fitting or a dipole approximation, the coupling step is insignificant in terms of computation time. PMID:26653851
Measuring excitation functions needed to interpret cosmogenic nuclide production in lunar rocks
Radionuclides produced in lunar rocks by cosmic ray interactions are measured using Accelerator Mass Spectrometry or gamma-ray spectroscopy. From these measurements, estimates of the solar proton flux over time periods characterized by the half-life of the isotope under study can be made, if all the cross sections for all the reactions of all cosmic ray particles with all elements found in lunar rocks are known. Proton production cross sections are very important because ∼98% of solar cosmic rays and ∼87% of galactic cosmic rays are protons in the lunar environment. Many of the needed cross sections have never been measured. Targets of C, Al, Si, SiO2, Mg, K, Ca, Fe and Ni have been irradiated using three accelerators to cover a proton energy range of 25 endash 500 MeV. Excitation functions for 7Be, 10Be, 22Na, and 26Al production from Mg and Al will be reported, and the consequences of using these new cross section values to estimate solar proton fluxes discussed. copyright 1997 American Institute of Physics
Local density approximation for exchange in excited-state density functional theory
Harbola, Manoj K.; Samal, Prasanjit
2004-01-01
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.
High precision fusion excitation function measurements; what can we learn from them?
Excitation functions for the reactions 154Sm+16O, 186W+16O, 144Sm+16O and 144Sm+17O have been measured at small energy intervals and with high precision. These excitation functions are sensitive to the nuclear structure of the interacting nuclei and this is most clearly demonstrated when they are displayed as barrier distributions. (author). 20 refs., 9 figs
Sellami, N. [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Melliti, A., E-mail: adnenmelliti@yahoo.fr [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Sahli, A.; Maaref, M.A. [Unite de Recherche de Physique des Semiconducteurs et Capteurs, Institut Preparatoire aux Etudes Scientifiques et Techniques, La Marsa 2070 (Tunisia); Testelin, C. [Institut des NanoSciences de Paris, Campus Boucicaut, Universites Paris 6 et 7, CNRS, UMR7588, 140 rue de Lourmel, 75015 Paris (France); Kuszelewiez, R. [Laboratoire de Photonique et Nanostructures, CNRS, UPR 20 (France)
2009-12-15
In this paper, we present a study of photoluminescence (PL) from AlInAs/AlGaAs quantum dots (QDs) structures grown by molecular beam epitaxy. Specifically, we describe the effects of the temperature and of the excitation density on the photoluminescence circular polarization. We have found that the circular polarization degree depends on temperature. On the other hand, the study of the excitation density dependent circular polarization PL degree shows that the last increases in the case of the sample of weak dot density. However, in the case of large dot density, it is almost constant in the excitation density range from 0.116 W cm{sup -2} to 9 W cm{sup -2}.
In this paper, we present a study of photoluminescence (PL) from AlInAs/AlGaAs quantum dots (QDs) structures grown by molecular beam epitaxy. Specifically, we describe the effects of the temperature and of the excitation density on the photoluminescence circular polarization. We have found that the circular polarization degree depends on temperature. On the other hand, the study of the excitation density dependent circular polarization PL degree shows that the last increases in the case of the sample of weak dot density. However, in the case of large dot density, it is almost constant in the excitation density range from 0.116 W cm-2 to 9 W cm-2.
Al-Al3Ti functionally graded materials (FGMs) were manufactured by the centrifugal method with a commercial ingot of Al-5 mass% Ti master alloy. The alloy was melted at a liquid/solid coexisting temperature, at which Al3Ti remains as a solid, and then it was cast into a thick-walled ring. It was found that the Al-Al3Ti functionally graded material can be successfully fabricated by the centrifugal method. It was also found that the volume fraction of the Al3Ti can be increased by repetition of the centrifugal method. Since the shape of Al3Ti particles in a commercial alloy ingot is that of a platelet, the Al3Ti particles are arranged with their platelet planes nearly perpendicular to the radial direction. The orientation effects become stronger when the G number becomes larger. Although the final centrifugal casting was conducted under a very large centrifugal force for the specimen cast three times, the orientation effects were weaker than those in the specimen cast one time. From these observations, it is concluded that the origin of orientation of Al3Ti platelets can be attributed to the angular velocity gradient of the melt along the radial direction produced by the difference in the viscosity. (orig.)
Excitation functions of reactions from d + Ti, d + Mo, p + Ti and p + Mo
The excitation functions for the products of 48V, from P + Ti and d + Ti and of 95Tcm,g, 96Tcg and 99Mo from P + Mo and d + Mo were studied. The excitation functions were measured by the conventional stacked foil method. The experiments were carried out at the HI-13 tandem accelerator of CIAE in the energy range from threshold to 22 Mev. The excitation functions leading to the formation of 48V, 95Tcm,g, 96Tcg and 99Mo are presented
Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.
Kowalczyk, Tim; Le, Khoa; Irle, Stephan
2016-01-12
We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces. PMID:26587877
Functional patterned multiphoton excitation deep inside scattering tissue
Papagiakoumou, Eirini; Bègue, Aurélien; Leshem, Ben; Schwartz, Osip; Stell, Brandon M.; Bradley, Jonathan; Oron, Dan; Emiliani, Valentina
2013-04-01
Stochastic distortion of light beams in scattering samples makes in-depth photoexcitation in brain tissue a major challenge. A common solution for overcoming scattering involves adaptive pre-compensation of the unknown distortion. However, this requires long iterative searches for sample-specific optimized corrections, which is a problem when applied to optical neurostimulation where typical timescales in the system are in the millisecond range. Thus, photoexcitation in scattering media that is independent of the properties of a specific sample would be an ideal solution. Here, we show that temporally focused two-photon excitation with generalized phase contrast enables photoexcitation of arbitrary spatial patterns within turbid tissues with remarkable robustness to scattering. We demonstrate three-dimensional confinement of tailored photoexcitation patterns >200 µm in depth, both in numerical simulations and through brain slices combined with patch-clamp recording of photoactivated channelrhodopsin-2.
35Cl + 12C asymmetrical fission excitation functions
The fully energy-damped yields from the 35Cl + 12C reaction have been systematically investigated using particle-particle coincidence techniques at a 35Cl bombarding energy of ∼ 8 MeV/nucleon. The fragment-fragment correlation data show that the majority of events arises from a binary-decay process with rather large numbers of secondary light-charged particles emitted from the two excited exit fragments. No evidence is observed for ternary breakup events. The binary-process results of the present measurement, along with those of earlier, inclusive experimental data obtained at several lower bombarding energies are compared with predictions of two different kinds of statistical model calculations. The methods give comparable predictions and are both in good agreement with the experimental results thus confirming the fusion-fission origin of the fully-damped yields. (author)
Coherent calculations of spectra and excitation functions within the Griffin model
Particles spectra and excitation functions are calculated within a coherent approach of the exciton model by solving exactly the set of master equations. Comparisons with experimental results are presented. (author)
Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo.
Zulfikri, Habiburrahman; Amovilli, Claudio; Filippi, Claudia
2016-03-01
We introduce a novel class of local multideterminant Jastrow-Slater wave functions for the efficient and accurate treatment of excited states in quantum Monte Carlo. The wave function is expanded as a linear combination of excitations built from multiple sets of localized orbitals that correspond to the bonding patterns of the different Lewis resonance structures of the molecule. We capitalize on the concept of orbital domains of local coupled-cluster methods, which is here applied to the active space to select the orbitals to correlate and construct the important transitions. The excitations are further grouped into classes, which are ordered in importance and can be systematically included in the Jastrow-Slater wave function to ensure a balanced description of all states of interest. We assess the performance of the proposed wave function in the calculation of vertical excitation energies and excited-state geometry optimization of retinal models whose π → π* state has a strong intramolecular charge-transfer character. We find that our multiresonance wave functions recover the reference values of the total energies of the ground and excited states with only a small number of excitations and that the same expansion can be flexibly used at very different geometries. Furthermore, significant computational saving can also be gained in the orbital optimization step by selectively mixing occupied and virtual orbitals based on spatial considerations without loss of accuracy on the excitation energy. Our multiresonance wave functions are therefore compact, accurate, and very promising for the calculation of multiple excited states of different character in large molecules. PMID:26761421
Wang, Wangping; Hou, Ying; Xiong, Dayuan; Li, Ning; Lu, Wei
2007-01-01
We present an approach for the highly sensitive photon detection based on the quantum dots (QDs) operating at temperature of 77K. The detection structure is based on an AlAs/GaAs/AlAs double barrier resonant tunneling diode combined with a layer of self-assembled InAs QDs (QD-RTD). A photon rate of 115 photons per second had induced 10nA photocurrent in this structure, corresponding to the photo-excited carrier multiplication factor of 10^7. This high multiplication factor is achieved by the ...
Bushong, Neil; Di Ventra, Massimiliano
2007-01-01
Recently, time-dependent current-density functional theory has been extended to include the dynamical interaction of quantum systems with external environments [Phys. Rev. Lett. {\\bf 98}, 226403 (2007)]. Here we show that such a theory allows us to study a fundamentally important class of phenomena previously inaccessible by standard density-functional methods: the decay of excited systems. As an example we study the decay of an ensemble of excited He atoms, and discuss these results in the c...
Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa
2016-01-01
inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and......-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such...
Excitation functions and thick target yields for deuteron induced reactions on zirconium
Production cross sections of Zr-89, Zr-97, Y-90m, Nb-90g and Y-92 formed by the irradiation of natural zirconium with deuterons were measured. Thick-target yields for Zr-90 (d, t) Zr-89 reaction were determined for different irradiation times and as functions of deuteron energy. Stacks of zirconium foils were irradiated with the external beam of the Buenos Aires synchrocyclotron. The targets were prepared with natural zirconium foils of high purity. Their thickness was 13 mg.cm-2. The target foils were placed between aluminium degrading foils of known thicknesses. The energy of deuterons at the middle of each target foil of the stack was determined from the tables of Williamson, Boujot and Picard. The energy straggling in the target was estimated to be about 0.5 MeV for the foil in which the deuterons had been slowed down to 16 MeV. The excitation function of the Al-27(d, αp) Na-24 reaction is supposed to be well known and from the yield of radioactive isotopes in the zirconium foils relative to that of Na-24 in the aluminium foils the absolute cross sections for the deuteron reactions on zirconium were calculated. (T.I.)
Range-separated density-functional theory for molecular excitation energies
Linear-response time-dependent density-functional theory (TDDFT) is nowadays a method of choice to compute molecular excitation energies. However, within the usual adiabatic semi-local approximations, it is not able to describe properly Rydberg, charge-transfer or multiple excitations. Range separation of the electronic interaction allows one to mix rigorously density-functional methods at short range and wave function or Green's function methods at long range. When applied to the exchange functional, it already corrects most of these deficiencies but multiple excitations remain absent as they need a frequency-dependent kernel. In this thesis, the effects of range separation are first assessed on the excitation energies of a partially-interacting system in an analytic and numerical study in order to provide guidelines for future developments of range-separated methods for excitation energy calculations. It is then applied on the exchange and correlation TDDFT kernels in a single-determinant approximation in which the long-range part of the correlation kernel vanishes. A long-range frequency-dependent second-order correlation kernel is then derived from the Bethe-Salpeter equation and added perturbatively to the range-separated TDDFT kernel in order to take into account the effects of double excitations. (author)
Study of the excited states of 28Si using the 27Al(p,γ)28Si radiative capture
The gamma decay of 28Si levels excited in the 27Al(p,γ)28Si reaction has been investigated in the energy range Esub(p)3 classification. A part from the K=0+ rotational band based on the ground state, the SU3 previsions are not substantiated, but can not definitely rejected, and a few experiment are suggested. On the other band, many results are consistent with the shell model calculations
'Seismic design review guide of nuclear power facilities' updated in September 2006 requested evaluation of 'residual risks' beyond basic earthquake ground motion Ss as well as revision of active fault and Ss evaluation method. Data on equipment's strength and functional limitations (seismic capacity) were needed for 'residual risks' evaluation using seismic PSA. Equipment's seismic capacity test had been continued at the JNES since 2003. This report summarized results of governor shaking table excitation test, which finished as part of seismic capacity test (emergency diesel generator) started in 2009. Test results confirmed no significant difference on governor's work period between no excitation (standstill state) and excitation in horizontal and vertical direction, and governor function was maintained up to acceleration of horizontal 4 g and vertical 2 g. Results of governor functional maintenance could be used for evaluation of maintenance of dynamic function and functional limitation of emergency diesel generator. (T. Tanaka)
Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.;
2008-01-01
Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio......-DFT/B3LYP (0.27 and 0.44 eV, respectively), whereas TD-DFT/BP86 and TD-DFT/BHLYP are significantly less accurate. The energies of singlet states with double excitation character are generally overestimated by TD-DFT, whereas triplet state energies are systematically underestimated by the currently...
Nuclear charge-exchange excitations in localized covariant density functional theory
The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown that the constraints introduced by the Fock terms of the relativistic Hartree-Fock scheme into the particle-hole residual interactions are straightforward and robust. (authors)
Nuclear charge-exchange excitations in localized covariant density functional theory
Liang, H Z; Nakatsukasa, T; Niu, Z M; Ring, P; Roca-Maza, X; Van Giai, N; Zhao, P W
2014-01-01
The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown that the constraints introduced by the Fock terms of the relativistic Hartree-Fock scheme into the particle-hole residual interactions are straightforward and robust.
Sum rule analysis of vector and axial-vector spectral functions with excited states in vacuum
Hohler, Paul M.; Rapp, Ralf
2012-01-01
We simultaneously analyze vector and axial-vector spectral functions in vacuum using hadronic models constrained by experimental data and the requirement that Weinberg-type sum rules are satisfied. Upon explicit inclusion of an excited vector state, viz. rho', and the requirement that the perturbative continua are degenerate in vector and axial-vector channels, we deduce the existence of an excited axial-vector resonance state, a1', in order that the Weinberg sum rules are satisfied. The resu...
Hardness Measurement of (TiB2-TiAl)/TiAl Symmetrically Function Gradient Materials
无
2002-01-01
(TiB2-TiAl)/TiAl symmetrically function gradient materials (FGM) were prepared by spark plasma sintering (SPS). Owing to the difference of the thermal expansion coefficients between TiB2 and TiAl, a compressive surface stress was introduced to the FGM by the thermal expansion mismatch. The hardness values of the uniform materials and the FGM were tested, respectively. For the FGM with a compressive surface stress, hardness is obviously superior to that of the uniform material.When the FGM was subjected to heat treatment,the hardness decreased due to a partial relaxation of the compressive surface stress.
The EDDA experiment at the cooler synchrotron COSY measures proton-proton elastic scattering excitation functions in the momentum range 0.8 - 3.4 GeV/c. In phase 1 of the experiment, spin-averaged differential cross sections were measured continuously during acceleration with an internal polypropylene (CH2) fiber target, taking particular care to monitor luminosity as a function of beam momentum. In phase 2, excitation functions of the analyzing power AN and the polarization correlation parameters ANN, ASS and ASL are measured using a polarized proton beam and a polarized atomic hydrogen beam target. The paper presents recent dσ/dΩ and AN data. The results provide excitation functions and angular distributions of high precision and internal consistency. No evidence for narrow structures was found. The data are compared to recent phase shift solutions
Mewes, Stefanie A.; Plasser, Felix; Dreuw, Andreas
2015-11-01
Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ∗, Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.
Two-Step Electron Beam Excitation of Al2O3:Cr by Gallium Nitride Recombination Radiation
Zehe, A.; Ramírez, A.; Seifert, W.
We report on a two-step excitation process of a GaN/A2O3:Cr specimen by an external electron beam of 30 keV. The epitaxial growth of GaN on the (0001) faces of ruby is described, as well as the experimental technique applied in the excitation and recording of the combined luminescence spectrum. It is known that the spinel and ruby are frequently used as substrate materials for the epitaxial deposition of GaN. At the same time is ruby one of the most useful layer materials with a red emission line λ = 694 nm. Due to its dielectric character, the pumping of ruby is performed usually subjecting it to the light of an intense flash lamp. Electron beam excitation, on the other hand, which could be more powerful, is impaired with electrical insulator material. This discrepancy can be removed by a two-step excitation, where at first the semiconducting GaN-layer, epitaxially grown on a (0001)Al2O3:Cr (ruby) crystal is excited to radiation emission by an external electron beam. The following internal absolption process, by the ruby crystal, of the GaN luminescence radiation provides for the characteristic 2E to 4A2-transition at 1.786 eV. We found a strong and sharp emission line of that photon energy, which additionally displays polarization, typical for the anisotropic uniaxial ruby crystal. Such an indirect electron-beam excitation of ruby allows to generate almost monochromatic red light, and might point into a direction of interesting practical applications.
Generalized variational principle for excited states using nodes of trial functions
The familiar variational principle provides an upper bound to the ground-state energy of a given Hamiltonian. This allows one to optimize a trial wave function by minimizing the expectation value of the energy. This approach is also trivially generalized to excited states, so that given a trial wave function of a certain symmetry, one can compute an upper bound to the lowest-energy level of that symmetry. In order to generalize further and build an upper bound of an arbitrary excited state of the desired symmetry, a linear combination of basis functions is generally used to generate an orthogonal set of trial functions, all bounding their respective states. However, sometimes a compact wave-function form is sought, and a basis-set expansion is not desirable or possible. Here we present an alternative generalization of the variational principle to excited states that does not require explicit orthogonalization to lower-energy states. It is valid for one-dimensional systems and, with additional information, to at least some n-dimensional systems. This generalized variational principle exploits information about the nodal structure of the trial wave function, giving an upper bound to the exact energy without the need to build a linear combination of basis functions. To illustrate the theorem we apply it to a nontrivial example: the 1s2s 1 S excited state of the helium atom.
Magnetospectroscopy of excited states in charge-tunable GaAs/AlGaAs [111] quantum dots
Durnev, M. V.; Vidal, M.; Bouet, L.; Amand, T.; Glazov, M. M.; Ivchenko, E. L.; Zhou, P.; Wang, G.; Mano, T.; Ha, N.; Kuroda, T.; Marie, X.; Sakoda, K.; Urbaszek, B.
2016-06-01
We present a combined experimental and theoretical study of highly charged and excited electron-hole complexes in strain-free (111) GaAs/AlGaAs quantum dots grown by droplet epitaxy. We address the complexes with one of the charge carriers residing in the excited state, namely, the "hot" trions X-* and X+*, and the doubly negatively charged exciton X2 -. Our magnetophotoluminescence experiments performed on single quantum dots in the Faraday geometry uncover characteristic emission patterns for each excited electron-hole complex, which are very different from the photoluminescence spectra observed in (001)-grown quantum dots. We present a detailed theory of the fine structure and magnetophotoluminescence spectra of X-*,X+*, and X2 - complexes, governed by the interplay between the electron-hole Coulomb exchange interaction and the heavy-hole mixing, characteristic for these quantum dots with a trigonal symmetry. Comparison between experiment and theory allows for precise charge state identification, as well as extraction of electron-hole exchange interaction constants and g factors for the charge carriers occupying excited states.
Study of excitation function for alpha induced reactions in natural iridium
Excitation function of (α, χn) reactions on 191Ir (37.3%) and on 191Ir (62.7%) have been measured for 17-55 MeV alpha particle bombarding energy range. Stacked foil activation technique and gamma spectroscopy were used to determine the cross-sections. The experimental data were compared with calculated values obtained by means of geometry dependent hybrid model. The initial exciton number no = 4 with n = 2, p = 2 and h = 0 gives the best agreements with the presently measured values. To calculate the excitation function theoretically the ALICE/LIVERMORE-82 computer code was used. This set of excitation functions provides a data basis for probing the validity of combined equilibrium and pre-equilibrium reaction models in a considerable energy range. (author). 34 refs, 9 figs
Development of Al2O3/Cu functionally gradient material
In order to insure reliability of the thermoelectric module, we had applied FGM layer with composition of Cu and Si3N4 to the bonding parts in the module and decided the functionally graded compositional profile based on thermal stress analysis. And the Si3N4/Cu FGM had been fabricated by the hot press based on the analysis results. But many cracks initiated in FGM after sintering process with dependence of compositional profile and specimen geometries and bonding strength was very low because of a large difference of sintering temperature between Cu and Si3N4. In this study, Al2O3/Cu FGM was developed based on residual stress analysis by using high-purity Al2O3 particle with character of very small particle radius and low sintering temperature. Obtained results are summarized as follow, (1) Al2O3/Cu composites could be fabricated under low sintering temperature (1473 K). And temperature dependence of mechanical properties of the Al2O3/Cu composites was measured. (2) In order to minimize residual stress in the FGM after sintering process, functionally graded profile of Al2O3/Cu FGM was examined based on finite element analysis using the mechanical properties of Al2O3/Cu composites. (3) Al2O3/Cu FGM was fabricated based on the above residual stress analysis results. It was found that the FGM could be fabricated if residual stress in the FGM was lower than the bending strength the Al2O3/Cu composites. (author)
The excitation wavelength dependence of the anomalous circular photogalvanic effect (ACPGE) current arising from the reciprocal spin Hall effect (RSHE) in undoped InGaAs/AlGaAs quantum wells is measured under normal incidence of circularly polarized light at room temperature. We found that the spot location with the maximum ACPGE current is wavelength independent. And the normalized ACPGE current decreases at smaller wavelengths, which can be attributed to the sharp decrease of the spin relaxation time (τs) and the hot electron relaxation time (τ1) at smaller wavelengths. The study of the excitation wavelength dependence of ACPGE current is a good supplement to the in-depth investigation of RSHE
Hubert, Mickaël; Hedegård, Erik D; Jensen, Hans Jørgen Aa
2016-05-10
Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become inadequate when the molecule has near-degeneracies and/or low-lying double-excited states. To address these issues we have recently proposed multiconfiguration short-range density-functional theory-MC-srDFT-as a new tool in the toolbox. While initial applications for systems with multireference character and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC-srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2, NEVPT2, and the coupled cluster based CC2 and CC3. PMID:27058733
Kullie, Ossama, E-mail: kullie@uni-kassel.de [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg (France); Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel (Germany)
2013-03-29
Highlights: ► The achievement of CAMB3LYP functional for excited states in framework of TD-DFT. ► Relativistic 4-components calculations for the excited states of the Cd{sub 2} dimer. ► Relativistic Spin-Free calculations for the excited states of Cd{sub 2} dimer. ► A comparison of the achievements of different types of DFT approximations upon Cd{sub 2}. - Abstract: In this paper we present a time-dependent density functional study for the ground-state as well the 20-lowest laying excited states of the cadmium dimer Cd{sub 2}, we analyze its spectrum obtained from all electrons calculations performed with time-depended density functional for the relativistic Dirac-Coulomb- and relativistic spin-free-Hamiltonian as implemented in DIRAC-PACKAGE. The calculations were obtained with different density functional approximations, and a comparison with the literature is given as far as available. Our result is very encouraging, especially for the lowest excited states of this dimer, and is expected to be enlightened for similar systems. The result shows that only long-range corrected functionals such as CAMB3LYP, gives the correct asymptotic behavior for the higher states. A comparable but less satisfactory results were obtained with B3LYP and PBE0 functionals. Spin-free-Hamiltonian is shown to be very efficient for systems containing heavy elements such as Cd{sub 2} in frameworks of (time-dependent) density functional without introducing large errors.
High spin states excited in the 27Al(α,p) reaction
The 27Al(α,p)30Si reaction at three bombarding energies: 26.2, 26.45, 26.7 MeV has been studied. Angular distributions for states populated in 30Si have been compared with the Hauser-Feshbach theory and DWBA calculations to determine the reaction mechanism and to deduce spectroscopic informations. The results of this analysis indicate high spin selectivity in 27Al(α,p)30Si reaction. (Author)
Gali, Adam [Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, PO Box 49, Budapest 1525 (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki ut 8, 1111 Budapest (Hungary)
2011-06-15
A common fingerprint of the electrically active point defects in semiconductors is the transition between their localized defect states upon excitation, which may result in characteristic absorption or photoluminescence spectrum. While density functional calculations have been very successful in exploring the ground-state properties like formation energies or hyperfine tensors the density functional theory (DFT), in principle, is not capable of providing reliable excitation spectrum. Time-dependent (TD)-DFT, however, addresses this issue which makes possible to study the properties of point defects associated with their excited states. In this paper, we apply the TD-DFT on two characteristic examples: the well-known nitrogen-vacancy defect in diamond and the less known divacancy in silicon carbide. The former defect is a leading candidate in solid state quantum bit applications where detailed knowledge about the excitation spectrum is extremely important. The excitation property of divacancy will be also studied and its relevance in different applications will be discussed. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
The systematics research on (p,n) and (p,2n) reaction excitation functions
On the basis of Planck formula of black body radiation and experimental excitation functions of (p,n) and (p,2n) reactions, an empirical systematics formula with two parameters is presented, which can describe experimental data of (p,n) and (p,2n) reactions well for incident proton energies from threshold to 150 MeV, target masses from 30 to 243
Excitation function measurement of 16O + 175Lu system below 6 MeV/nucleon
In the present work, we have measured and analyzed the excitation functions of evaporation residues produced in 16O + 175Lu reactions at energies ranging from 4.3-6.2 MeV/nucleon to study both the CF and ICF processes involved. To the best of our knowledge no earlier measurements are reported in the literature for this system
Preparation of thin gadolinium samples via electrodeposition for excitation function studies
A preparation method for gadolinium targets with a thickness up to 4 mg/cm2 on aluminum supports from aqueous electrolytes was developed. These electrodeposited adhesive and mechanically stable natGd layers were used to measure excitation functions of Gd + p nuclear reactions relevant to the production of medically important 152Tb (PET) and 155Tb (SPECT) radioisotopes. (author)
Tel, E.; Durgu, C.; Aktı, N. N.; Okuducu, Ş.
2010-06-01
Fusion serves an inexhaustible energy for humankind. Although there have been significant research and development studies on the inertial and magnetic fusion reactor technology, there is still a long way to go to penetrate commercial fusion reactors to the energy market. Tritium self-sufficiency must be maintained for a commercial power plant. For self-sustaining (D-T) fusion driver tritium breeding ratio should be greater than 1.05. So, the working out the systematics of ( n, t) reaction cross sections is of great importance for the definition of the excitation function character for the given reaction taking place on various nuclei at different energies. In this study, ( n, t) reactions for some structural fusion materials such as 27Al, 51V, 52Cr, 55Mn, and 56Fe have been investigated. The new calculations on the excitation functions of 27Al( n, t)25Mg, 51V( n, t)49Ti, 52Cr( n, t)50V, 55Mn( n, t)53Cr and 56Fe( n, t)54Mn reactions have been carried out up to 50 MeV incident neutron energy. In these calculations, the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve the new evaluated the geometry dependent hybrid model, hybrid model and the cascade exciton model. Equilibrium effects are calculated according to the Weisskopf-Ewing model. Also in the present work, we have calculated ( n, t) reaction cross-sections by using new evaluated semi-empirical formulas developed by Tel et al. at 14-15 MeV energy. The calculated results are discussed and compared with the experimental data taken from the literature.
Influence of two particles-two holes excitations in the longitudinal response function
The influence of two particles-two holes excitations in the longitudinal response function was studied for the quasi-elastic electron dispersion on nuclei. Since the momenta delt with are large, the nuclear matter approximation is used. The study is restricted to exclusive type reactions, that is, where only the dispersed electron is detected. It is found that inclusion of these excitations leads to a decrease in entity for low energies and increase for high energies. An estimation of the Coulomb adding rule was also made. (Author)
Jianmin Tao
2010-05-01
Full Text Available With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.
Surface Energy and Work Function Control of AlOx/Al Surfaces by Fluorinated Benzylphosphonic Acids.
Abraham, Ffion; Ford, William E; Scholz, Frank; Nelles, Gabriele; Sandford, Graham; von Wrochem, Florian
2016-05-11
The performance of organic electronic devices can be significantly improved by modifying metal electrodes with organic monolayers, which alter the physical and chemical nature of the interface between conductor and semiconductor. In this paper we examine a series of 12 phosphonic acid compounds deposited on the native oxide layer of aluminum (AlOx/Al), an electrode material with widespread applications in organic electronics. This series includes dodecylphosphonic acid as a reference and 11 benzylphosphonic acids, seven of which are fluorinated, including five newly synthesized derivatives. The monolayers are experimentally characterized by contact angle goniometry and by X-ray photoemission spectroscopy (XPS), and work function data obtained by low-intensity XPS are correlated with molecular dipoles obtained from DFT calculations. We find that monolayers are formed with molecular areas ranging from 17.7 to 42.9 Å(2)/molecule, and, by the choice of appropriate terminal groups, the surface energy can be tuned from 23.5 mJ/m(2) to 70.5 mJ/m(2). Depending on the number and position of fluorine substituents on the aromatic rings, a variation in the work function of AlOx/Al substrates over a range of 0.91 eV is achieved, and a renormalization procedure based on molecular density yields a surprising agreement of work function changes with interface dipoles as expected from Helmholtz' equation. The ability to adjust energetics and adhesion at organic semiconductor/AlOx interfaces has immediate applications in devices such as OLEDs, OTFTs, organic solar cells, and printed organic circuits. PMID:27093557
Highlights: • A model for the calculation of field-dependent ionization potential is presented. • A limitation of the model for polyaromatic molecules is investigated and cured. • Excitation energies are also calculated for molecules used as insulating liquids. • The IP decreases in the field, while the excitation energies remain constant. • The excitations vanish at certain fields, different for different types of molecules. - Abstract: A recent method based on constrained density functional theory (CDFT) has been used to calculate the field-dependent ionization potential by determining the dissociation barrier for the interaction between a cation and an electron in an electric field. In the CDFT model, we rely on that the barrier is located somewhere outside the cation, which has limited the applicability for polyaromatic molecules where the barrier is located closer to the cation than for other molecules. Different density functionals, basis sets and choices of constraints in the CDFT calculations are tested for benzene as a case study. The field-dependent ionization potential calculated by constraining the charge with the B3LYP functional and the cc-pVDZ basis set shows a good agreement with our previous work and has a low computational cost for the larger aromatic molecules included here. In addition, field-dependent excitation energies are investigated using time-dependent DFT
Nagesh, Jayashree; Brumer, Paul; Izmaylov, Artur F
2016-01-01
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic energies of excited states in a rigorous manner. A molecular fragment is defined as a collection of atoms using Stratman-Scuseria-Frisch atomic partitioning. A numerically efficient scheme for evaluating the fragment excitation energy is derived employing a resolution of the identity to preserve standard one- and two-electron integrals in the final expressions. The utility of this partitioning approach is demonstrated by examining several excited states of two bichromophoric compounds: 9-((1-naphthyl)-methyl)-anthracene and 4-((2-naphthyl)-methyl)-benzaldehyde. The LOPM is found to provide nontrivial insights into the nature of electronic energy localization that are not accessible using simple density difference analysis.
Measurement of fusion excitation functions in the system {sup 78}Kr + {sup 100}Mo
Rehm, K.E.; Jiang, C.L.; Esbensen, H. [and others
1995-08-01
Earlier measurements of fusion reactions involving {sup 78}Kr and {sup 100}Mo projectiles and Ni-targets showed surprisingly large fusion yields at low energies which could not be explained by coupled-channels calculations. The main difference to similar measurements involving the neighboring {sup 86}Kr and {sup 92}Mo isotopes was the different slope of the excitation functions at sub-barrier energies. An analysis of a variety of experiments showed a correlation between the nuclear structure and the slope of the excitation functions, with the {open_quotes}soft{close_quotes} transitional nuclei ({sup 78}Kr, {sup 100}Mo) exhibiting shallower slopes than the {open_quotes}stiff{close_quotes} nuclei ({sup 86}Kr, {sup 92}Mo) measured at the same energies with respect to the barrier. In this experiment we studied the fusion excitation function involving two transitional nuclei {sup 78}Kr + {sup 100}Mo. The measurements were performed with {sup 78}Kr beams from the ECR source at energies between 285-370 MeV. Separation of the evaporation nucleus from the elastically scattered particles was achieved by measuring time-of-flight and magnetic rigidity in the gas-filled spectrograph. The data were completely analyzed. A comparison of the cross sections with measurements for the system {sup 86}Kr + {sup 92}Mo populating the same compound nucleus {sup 178}Pt. It shows good agreement at the highest energies, but quite different falloffs of the excitation functions toward lower energies. Coupled-channels calculations, including multi-phonon excitation for the two systems, are being performed.
Watanabe, Yoshimi; Sequeira, Paulo D.; Sato, Hisashi; Inamura, Tomonari; Hosoda, Hideki
2016-01-01
Al matrix functionally graded materials (FGMs) with oriented Al3Ti platelets were fabricated by a centrifugal solid-particle method. The applied centrifugal forces were 30, 60, and 120G (units of gravity). The orientation and volume fraction gradients of the Al3Ti platelets within the samples were measured. Since a good lattice correspondence was reported for the close-packed directions and the close-packed planes between Al and Al3Ti, the Al matrix in the Al-Al3Ti FGMs fabricated by the centrifugal solid-particle method should have some texture. Al matrix texture was, therefore, analyzed by electron back-scattering diffraction (EBSD). Analysis of the resulting pole figures indicates a preferred orientation along the (200) plane for the Al matrix crystals. Furthermore, increasing the applied centrifugal force enhances the orientation effect. A correlation appears to exist between platelet orientation and the preferred texture of the Al matrix.
Fabrication of Al-Al3Ti/Ti3Al Functionally Graded Materials under a Centrifugal Force
Yoshimi Watanabe
2010-09-01
Full Text Available Fabrication of Al-Al3Ti functionally graded materials (FGMs under the centrifugal force has recently attracted some attention. The controlled compositional gradient of the fabricated FGMs, the low cost of the process, and the good mold filling, are the main advantages of the centrifugal method (CM. Using the conventional CM techniques such as the centrifugal solid-particle method and centrifugal in-situ method, FGMs rings with gradually distributed properties could be achieved. As a more practical choice, the centrifugal mixed-powder method (CMPM was recently proposed to obtain FGMs containing nano-particles selectively dispersed in the outer surface of the fabricated parts. However, if a control of the particles morphology, compound formulas or sizes, is desired, another CM technique is favored. As a development of CMPM, our novel reaction centrifugal mixed-powder method (RCMPM has been presented. Using RCMPM, Al‑Al3Ti/Ti3Al FGMs with good surface properties and temperature controlled compositional gradient could be achieved. In this short review, this novel method will be discussed in detail and the effect of RCMPM processing temperature on the reinforcement particles morphology, size and distribution through the fabricated samples, will be reviewed.
Functional neuroimaging of inner fields-of-view with 2D-selective RF excitations.
Finsterbusch, Jürgen
2013-09-01
Echo-planar imaging is widely used in functional neuroimaging but suffers from its pronounced sensitivity to field inhomogeneities that cause geometric distortions and image blurring which both limit the effective in-plane resolution achievable. In this work, it is shown how inner-field-of-view techniques based on 2D-selective RF excitations (2DRF) can be applied to reduce the field-of-view in the phase-encoding direction without aliasing and increase the in-plane resolution accordingly. Free-induction-decay (FID) EPI and echo-train-shifted (T2*-weighted) and standard (T2-weighted) spin-echo (SE) EPI with in-plane resolutions of up to 0.5×1.0mm(2) (slice thickness 5mm) were acquired at 3T. Unwanted signal contributions of 2DRF side excitations were shifted out of the object (FID-EPI) or of the refocusing plane by tilting the excitation plane (SE-EPI). Brain activation in healthy volunteers was investigated with checkerboard and finger-tapping block-design paradigms. Brain activation could be detected with all sequences and contrasts, most reliably with FID-EPI due to its higher signal amplitude and the longer 2DRF excitation that are more sensitive to magnetic field inhomogeneities. In conclusion, inner-FOV EPI based on 2DRF excitations could help to improve the spatial resolution of fMRI of focal target regions, e.g., for applications in the spinal cord. PMID:23602726
Yu-ling Chu; Zhong Yang; Zhe-feng Pan; Jing Liu; Yue-yi Han; Yong Ding; Peng Song
2012-01-01
Density functional theory and time-dependent density-functional theory have been used to investigate the photophysical properties and relaxation dynamics of dimethylaminobenzophenone (DMABP) and its hydrogen-bonded DMABP-MeOH dimer.It is found that,in nonpolar aprotic solvent,the transitions from S0 to S1 and S2 states of DMABP have both n→π* and π→π* characters,with the locally excited feature mainly located on the C=O group and the partial CT one characterized by electron transfer mainly from the dimethylaminophenyl group to the C=O group.But when the intermolecular hydrogen bond C=O…H-O is formed,the highly polar intramolecular charge transfer character switches over to the first excited state of DMABP-MeOH dimer and the energy difference between the two lowlying electronically excited states increases.To gain insight into the relaxation dynamics of DMABP and DMABP-MeOH dimer in the excited state,the potential energy curves for conformational relaxation are calculated.The formation of twisted intramolecular charge transfer state via diffusive twisting motion of the dimethylamino/dimethylaminophenyl groups is found to be the major relaxation process.In addition,the decay of the S1 state of DMABP-MeOH dimer to the ground state,through nonradiative intermolecular hydrogen bond stretching vibrations,is facilitated by the formation of the hydrogen bond between DMABP and alcohols.
Skyrme energy-density functional approach to collective modes of excitation in exotic nuclei
Low-frequency collective modes of excitation in neutron-rich nuclei are investigated in the framework of the nuclear energy-density functional method. It is shown that the collective Hamiltonian approach gives the quantitative description of the low-lying states in transitional nuclei with the Skyrme and pairing energy-density functionals as a microscopic input. The inertial functions for large-amplitude vibration and rotation are evaluated by the local normal modes along the axial quadrupole collective coordinate. The time-odd components of the mean fields are fully included in the derived masses
Generating functions and stability study of multivariate self-excited epidemic processes
Saichev, A. I.; Sornette, D.
2011-09-01
We present a stability study of the class of multivariate self-excited Hawkes point processes, that can model natural and social systems, including earthquakes, epileptic seizures and the dynamics of neuron assemblies, bursts of exchanges in social communities, interactions between Internet bloggers, bank network fragility and cascading of failures, national sovereign default contagion, and so on. We present the general theory of multivariate generating functions to derive the number of events over all generations of various types that are triggered by a mother event of a given type. We obtain the stability domains of various systems, as a function of the topological structure of the mutual excitations across different event types. We find that mutual triggering tends to provide a significant extension of the stability (or subcritical) domain compared with the case where event types are decoupled, that is, when an event of a given type can only trigger events of the same type.
Study of excitation functions in Rh(α,xn) Ag reactions
The excitation functions for the reaction 103Rh(α,n)106mAg, 103Rh(α,2n)105Ag and 103Rh(α,3n)104Ag have been measured between 10 and 40 MeV α-particle energy, using stacked foil activation technique. Excitation functions are also calculated theoretically using geometry dependent hybrid (GDH) model. The computer code ALICE/LIVERMORE-82 has been used which takes into account the pre-equilibrium contribution along with the equilibrium decay of the compound nucleus. It has been found that initial exciton number n0 = 4 gives a satisfactory reproduction of experimental data. (author). 25 refs, 4 figs, 1 tab
Sub-Coulomb fusion excitation function for 12 C + 12 C
Fusion excitation functions are measured for the o, p and n evaporation channels in the fusion of the 12 C + 12 C system at center of mass energies between 4.5 and 6.5 MeV, with energy steps of 75 keV. The X-ray technique is used with a new absolute normalization method which is independent of charge collection and allows at the same time to monitor the Carbon buildup on the target. Good agreement is obtained with absolute cross section values previously measured using particle detection techniques, but smaller energy steps are used in the present experiment. As in previous works much structure is seen in the excitation function which is consistent with the positions of resonances reported in the literature for this system. (Author)
Application of Excitation Function to the Prediction of RI Level Caused by Corona Discharge
ZHU Lingyu; JI Shengchang; HUI Sisi; GUO Jun; LI Yansong; FU Chenzhao
2012-01-01
Radio interference (RI), as an aftereffect of corona discharge, is an important research topic in the field of electromagnetic compatibility, where excitation function is applied broadly to the prediction of RI level. This paper presents the theory of excitation function method used in the RI level prediction. Then, some practical problems related to this method are discussed. The propagation procedure of corona current is solved by the phase-modal transformation, and the impedance matrix of multi transmission lines is calculated by a double logarithmic approximate model of Carson's Ground-Return impedance. At the same time, in order to calculate the RI level when total line corona is assumed, an analytical formula is deduced for integral operation. Based on the above solutions, an algorithm is presented and applied to the prediction of RI level of a practical overhead transmission line. Comparison of prediction and measurement results indicates that the algorithm proposed in this paper is effective and feasible.
Melittin restores proteasome function in an animal model of ALS
Lee Sang Min
2011-06-01
Full Text Available Abstract Amyotrophic lateral sclerosis (ALS is a paralyzing disorder characterized by the progressive degeneration and death of motor neurons and occurs both as a sporadic and familial disease. Mutant SOD1 (mtSOD1 in motor neurons induces vulnerability to the disease through protein misfolding, mitochondrial dysfunction, oxidative damage, cytoskeletal abnormalities, defective axonal transport- and growth factor signaling, excitotoxicity, and neuro-inflammation. Melittin is a 26 amino acid protein and is one of the components of bee venom which is used in traditional Chinese medicine to inhibit of cancer cell proliferation and is known to have anti-inflammatory and anti-arthritic effects. The purpose of the present study was to determine if melittin could suppress motor neuron loss and protein misfolding in the hSOD1G93A mouse, which is commonly used as a model for inherited ALS. Meltittin was injected at the 'ZuSanLi' (ST36 acupuncture point in the hSOD1G93A animal model. Melittin-treated animals showed a decrease in the number of microglia and in the expression level of phospho-p38 in the spinal cord and brainstem. Interestingly, melittin treatment in symptomatic ALS animals improved motor function and reduced the level of neuron death in the spinal cord when compared to the control group. Furthermore, we found increased of α-synuclein modifications, such as phosphorylation or nitration, in both the brainstem and spinal cord in hSOD1G93A mice. However, melittin treatment reduced α-synuclein misfolding and restored the proteasomal activity in the brainstem and spinal cord of symptomatic hSOD1G93A transgenic mice. Our research suggests a potential functional link between melittin and the inhibition of neuroinflammation in an ALS animal model.
Luminescence and superradiance in electron-beam-excited Al{sub x}Ga{1-sub x}N
Bokhan, P. A.; Gugin, P. P.; Zakrevsky, Dm. E.; Malin, T. V. [Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, 13, Lavrentieva av., Novosibirsk 630090 (Russian Federation); Zhuravlev, K. S.; Osinnykh, I. V. [Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, 13, Lavrentieva av., Novosibirsk 630090 (Russian Federation); Novosibirsk State University, 2 Pirogova Str., Novosibirsk 630090 (Russian Federation); Solomonov, V. I.; Spirina, A. V. [Institute of Electrophysics, Ural Division of the Russian Academy of Sciences, 106, Amundsen str., Ekaterinburg 620016 (Russian Federation)
2014-09-21
Luminescence and superradiance characteristics of 0.5–1.2-μm thick Al{sub x}Ga{sub 1-x}N films grown by molecular-beam epitaxy on sapphire substrates were studied under excitation of the films with low-energy (<20 keV) and high-energy (170 keV) electron beams. In both cases, the luminescence spectra looked quite similarly; they exhibited a band-edge luminescence with x-dependent wavelength ranging from 365 nm to 310 nm and a broadband emission taking over the whole visible spectral region. Superradiance within the broad band was obtained by pumping the samples with powerful an electron beam in the form of an open-discharge-generated filament.
Basile, D.; Birattari, C.; Bonard, M.; Salomone, A. (Istituto Nazionale di Fisica Nucleare, Milan (Italy)); Goetz, L.; Sabbioni, E. (Commission of the European Communities, Ispra (Italy). Joint Research Centre)
1981-06-01
Many arsenic radionuclides have come to be used as tracers in biology and in the study of environmental pollution of both water and soil. In nuclear medicine, radioactive /sup 74/As has been employed as a positron emitter for the localization of brain tumors, cerebral occlusive vascular lesions, arterious-venous malformations, etc. The aim of the work described was to study the excitation functions for the production of the arsenic radioisotopes from targets of natural germanium via nuclear reactions (p, xn).
Integral measurement of break-up excitation function using a multiple silicon telescope
A simple method is proposed for measuring the inclusive break-up excitation function which the experimental device, consisting of a set of successive silicon detectors, serves the double purpose of decreasing the incident beam energy and of detecting and identifying the reaction products. Monte Carlo simulations revealed the merits and the limitations of the method. Finally, experimental data for tritons are treated in order to obtain relevant physical informations (authors). 9 refs., 9 figs
Frequencies of the 4s2S1/2-np2P1/2,3/2 transitions are measured and the energies of high-lying P states, as well as the ionization energy of aluminum atoms, are determined by the method of two-step laser excitation and ionization of excited atoms of AlI by an electric field. 4 refs., 3 figs., 1 tab
Energy levels, radiative rates and electron impact excitation rates for transitions in Al X
Aggarwal, K M
2013-01-01
Energy levels, radiative rates and lifetimes are calculated among the lowest 98 levels of the n <= 4 configurations of Be-like Al X. The GRASP (General-purpose Relativistic Atomic Structure Package) is adopted and data are provided for all E1, E2, M1 and M2 transitions. Similar data are also obtained with the Flexible Atomic Code (FAC) to assess the accuracy of the calculations. Based on comparisons between calculations with the two codes as well as with available measurements, our listed energy levels are assessed to be accurate to better than 0.3%. However, the accuracy for radiative rates and lifetimes is estimated to be about 20%. Collision strengths are also calculated for which the Dirac Atomic R-matrix Code (DARC) is used. A wide energy range (up to 380 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 1.6...
The effect of wave function orthogonality on the simultaneous ionization and excitation of helium
Within the framework of the first-order Born approximation, the triple differential cross sections (TDCSs) for simultaneous ionization and excitation of helium are calculated. The wave function of the ejected electron is chosen to be orthogonal or non-orthogonal to the wave function of the bound electron before ionization. It is found that the orthogonality has a strong effect on the TDCS, especially when plane waves and Coulomb waves are used to describe the projectile and the ejected electron. (atomic and molecular physics)
Excited State Contributions to the Heavy Baryon Fragmentation Functions in a Quark-Diquark Model
Adamov, A D; Goldstein, Gary R.
2001-01-01
Spin dependent fragmentation functions for heavy flavor quarks to fragment into heavy baryons are calculated in a quark-diquark model. The production of intermediate spin 1/2 and 3/2 excited states is explicity included. The resulting $\\Lambda_b$ production rate and polarization at LEP energies are in agreement with experiment. The $\\Lambda_c$ and $\\Xi_c$ functions are also obtained. The spin independent $f_1(z)$ is compared to data. The integrated values for production rates agree with the data.
Temperatures and excitation energies have been independently measured for hot nuclei formed in the Ar on Al reactions from 36 to 65MeV/u. Charged products have been measured in a geometry close to 4π in the center of mass with multidetectors MUR and TONNEAU. At each incident energy, the temperature and excitation energy are both increasing when the impact parameter value decreases. For central collisions (b < 2 fm), the temperature increases with the incident energy until 45 MeV/u and reaches a value of 7 MeV and the excitation energy per nucleon increases at least until 55 MeV/u
Scaling of heavy ion fusion excitation functions with regard to Wongs expression
Cross sections for heavy ion reactions below the Coulomb barrier is characterized by a marked enhancement of the fusion cross sections over the predictions of the one dimensional barrier penetration model, as also the associated isotope dependence. A large number of experimental data has accumulated over the years for such sub-barrier fusion enhancements. The fusion enhancements is usually ascribed to coupling of the fusion channel with other degrees of freedom such as nuclear deformation, low lying collective excitations as well as by nucleon transfer etc. An alternative approach applied to many cases has been the distribution of barriers. With the accumulation of large volume of experimental data it would be desirable to have a general scaling of appropriate parameters describing the fusion excitation functions
A relativistic time-dependent density functional study of the excited states of the mercury dimer
Kullie, Ossama, E-mail: kullie@uni-kassel.de, E-mail: ossama.kullie@unistra.fr [Institute de Chimie de Strasbourg, CNRS et Université de Strasbourg, Laboratoire de Chimie Quantique, 4 rue Blaise Pascal, 67070 Strasbourg, France and Theoretical Physics, Institute for Physics, Department of Mathematics and Natural Science, University of Kassel, D-34127 Kassel (Germany)
2014-01-14
In previous works on Zn{sub 2} and Cd{sub 2} dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s{sup 2} + 6s6p), (6s{sup 2} + 6s7s), and (6s{sup 2} + 6s7p) atomic asymptotes for the mercury dimer Hg{sub 2}. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg{sub 2} including a comparative analysis with the lighter dimers of the group 12, Cd{sub 2}, and Zn{sub 2}, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg{sub 2}.
J. Nastula
Full Text Available Short periodic oscillations with the periods from 10 up to 110 days of the hemispheric components of effective atmospheric angular momentum (EAAM excitation function and their correlation with polar motion excitation function have been analyzed. The EAAM data of the Japan Meteorological Agency (JMA computed for the two hemispheres and the very long baseline interferometry (VLBI polar motion NGS 92 R01 data (NGS 1992, determined by the National Geodetic Survey were applied. The distinct oscillations with periods of about 28, 35-55 and 60-80 days were detected in the χ_{y}-component of both polar motion excitation function and northern EAAM excitation functions containing wind and pressure, with and without inverted barometric correction terms. The χ_{y}-component of the polar motion excitation function is significanly correlated (correlation coefficient equal to 0.55-0.75 with the χ_{y}-components of the northern EAAM excitation functions mentioned above, which are mostly induced by the atmospheric circulation over lands. No meaningful correlation between polar motion excitation function and the southern EAAM excitation functions was found. The χ_{x}-components of the EAAM and polar motion excitation functions are not significantly correlated. The strong short periodic variation of the length of day (LOD and χ_{y} in the early 1988 seems to be caused by the above-mentioned 35-55 days oscillations of the northern hemisphere atmosphere. This variation can be related to the rapid passing from the El Niño to the La Niña phenomenon or from the minimum to the maximum in the Southern Oscillation Index in 1987-1989.
Excitation functions have been measured for a number of proton-induced nuclear reactions on natural zinc in the energy range from 27.5 MeV down to their threshold energy, using the activation method on stacked foils. Excitation functions and thick target yield for the reactions leading to the formation of 67Ga,66Ga,68Ga,62Zn and 65Zn are presented and compared with earlier reported experimental data. The experimental cross-sections and the production yields are tabulated; the excitation functions and the thick target yield curves are plotted in graphs
Herbert, John M; Zhang, Xing; Morrison, Adrian F; Liu, Jie
2016-05-17
Single-excitation methods, namely, configuration interaction singles and time-dependent density functional theory (TDDFT), along with semiempirical versions thereof, represent the most computationally affordable electronic structure methods for describing electronically excited states, scaling as [Formula: see text] absent further approximations. This relatively low cost, combined with a treatment of electron correlation, has made TDDFT the most widely used excited-state quantum chemistry method over the past 20+ years. Nevertheless, certain inherent problems (beyond just the accuracy of this or that exchange-correlation functional) limit the utility of traditional TDDFT. For one, it affords potential energy surfaces whose topology is incorrect in the vicinity of any conical intersection (CI) that involves the ground state. Since CIs are the conduits for transitions between electronic states, the TDDFT description of photochemistry (internal conversion and intersystem crossing) is therefore suspect. Second, the [Formula: see text] cost can become prohibitive in large systems, especially those that involve multiple electronically coupled chromophores, for example, the antennae structures of light-harvesting complexes or the conjugated polymers used in organic photovoltaics. In such cases, the smallest realistic mimics might already be quite large from the standpoint of ab initio quantum chemistry. This Account describes several new computational methods that address these problems. Topology around a CI can be rigorously corrected using a "spin-flip" version of TDDFT, which involves an α → β spin-flipping transition in addition to occupied → virtual excitation of one electron. Within this formalism, singlet states are generated via excitation from a high-spin triplet reference state, doublets from a quartet, etc. This provides a more balanced treatment of electron correlation between ground and excited states. Spin contamination is problematic away from the
The Role of Potential Structure in Excitation Functions of Synthesizing Superheavy Nuclei
无
2007-01-01
The excitation functions of two very similar reaction channels, 58Fe+2O8Pb→265Hs+1n and 58Fe+2O8Pb→209Bi→266Mt+1n are studied in the framework of the dinucleai system conception. The fusion probabilities are found to be strongly subject to the structure of the driving potential. Usually the fusion probability is hindered by a barrier from the injection channel towards the compound nuclear configuration. The barrier towards the mass symmetrical direction, however, also plays an important role for the fusion probability, because the barrier hinders the quasi-Gssion, and therefore helps fusion.
Excitation Function for the 74Se(18O,p3n) Reaction
Gates, Jacklyn
2009-01-01
The 74Se(18O,p3n)88gNb excitation function was measured and a maximum cross section of 495+-5 mb was observed at and 18O energy of 74.0 MeV. Experimental cross sections were compared to theoretical calculations using the computer code ALICE-91 and the values were found to be in good agreement. The half life of 88gNb was determined to be around 14.56+-0.11 min.
Measurement and analysis of the excitation function for alpha induced reaction on Ga and Sb isotopes
Excitation functions for the reactions 69Ga(αxn)sup(73-x)As, 69Ga(α,p3n)69Ge, 69Ga(α,2p4n)67Ga, 71Ga(α,xn)sup(75-x)As, 121Sb(α,xn)sup(125-x)I, 121Sb(α,p3n)121Te and 123Sb(α,xn)sup(127-x)I were obtained from the measurements of the residual activity of stacked foils of gallium nitrate evaporated on aluminium backings from threshold to 65 MeV. The excitation functions for the production of 74As, 72As, 71As, 69Ge and 67Ga from α - induced reactions on Ga and 126I, 124I, 123I, 121I and 121Te from α - induced reactions on Sb are presented. The experimental data are compared with calculations considering equilibrium as well as pre-equilibrium reaction mechanism according to the hybrid model of Blann (1971). The high energy part of the excitation functions are dominated by the pre-equilibrium reaction mechanism. Calculations were done using the a priori calculational method of Overlaid Alice Code of Blann. From the reactions 71Ga(α,3n)72As and 123Sb(α,3n)124I an initial exciton number nsub(o)=4(nsub(n)=2, nsub(p)=2, nsub(h)=0) with the mean free path multiplier parameter k set to 2 has been deduced for both the targets. However, there are a few exceptions (i) the theory overestimates the cross-section for the 69Ga(α,2p4n)67Ga reaction whereas it underestimate the cross-section for the 121Sb(α,p3n)121Te reaction and the high energy tail of 121Sb(α,2n)123I excitation function. Factors to which these discrepancies between theory and experiment in case of these reactions may be attributed are indicated. Barring these reactions the overall agreement between theory and experiment is good taking into account the limitations of the theory. (author). 43 refs., 7 tabs., 19 figs
Excitation spectrum and correlation functions of the Z3 chiral Potts quantum spin chain
We study the excitation spectrum and the correlation functions of the Z3 chiral Potts model in the massive high-temperature phase using perturbation expansions and numerical diagonalization. We are mainly interested in results for general chiral angles but we consider also the superintegrable case. For the parameter values considered, we find that the band structure of the low-lying part of the excitation spectrum has the form expected from a quasiparticle picture with two fundamental particles. Studying the chain-size dependence of the spectrum, we find a remarkable stability of the second fundamental particle in a limited range of the momentum, even when its energy becomes so high that it lies very high up among the multiparticle scattering states. This is not a phenomenon restricted to the superintegrable line. Calculating a non-translationally invariant correlation function, we give evidence that it is oscillating. Within our numerical accuracy we find a relation between the oscillation length and the dip position of the momentum dispersion of the lightest particle which seems to be quite independent of the chiral angles. ((orig.))
Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model
Nemes, F; Csanád, M
2015-01-01
The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7~TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$13, 14, 15~TeV and also to 28~TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at small ...
Excitation function of elastic $pp$ scattering from a unitarily extended Bialas-Bzdak model
Nemes, F; Csanád, M
2014-01-01
The Bialas-Bzdak model of elastic proton-proton scattering assumes a purely imaginary forward scattering amplitude, which consequently vanishes at the diffractive minima. We extended the model to arbitrarily large real parts in a way that constraints from unitarity are satisfied. The resulting model is able to describe elastic $pp$ scattering not only at the lower ISR energies but also at $\\sqrt{s}=$7 TeV in a statistically acceptable manner, both in the diffractive cone and in the region of the first diffractive minimum. The total cross-section as well as the differential cross-section of elastic proton-proton scattering is predicted for the future LHC energies of $\\sqrt{s}=$8, 13, 14, 15 TeV and also to 28 TeV. A non-trivial, significantly non-exponential feature of the differential cross-section of elastic proton-proton scattering is analyzed and the excitation function of the non-exponential behavior is predicted. The excitation function of the shadow profiles is discussed and related to saturation at sma...
Calculation of excitation functions for the production of Cu and Co medical isotopes
Copper and cobalt radioisotopes have been used for both diagnostic and therapeutic purposes in the field of nuclear medicine. There is considerable interest in 60,61,64,67Cu and 55,57Co radioisotopes for some applications like PET, SPECT imaging and targeted radiotherapy of tumors. In present study, the production of 60,61,64,67Cu and 55,57Co via 64Zn(p,a)61Cu, 67Zn(p,a)64Cu, 70Zn(p,a)67Cu, 58Ni(p,a)55Co, 60Ni(p,a)57Co, 64Zn(p,na)60Cu and 68Zn(p,na)64Cu reactions have been investigated in the range of 5-40 MeV proton incident energy. The new version of the code ALICE-2011 is used to determine the excitation functions of these nuclear reactions. The calculated excitation functions were compared with experimental results and semi-empirical cross section values of a previously developed model. (orig.)
A reactive nitrogen–aluminum plasma generated by electron cyclotron resonance (ECR) microwave discharge of N2 gas and pulsed laser ablation of an Al target is characterized spectroscopically by time-integrated and time-resolved optical emission spectroscopy (OES). The vibrational and rotational temperatures of N2 species are determined by spectral simulation. The generated plasma strongly emits radiation from a variety of excited species including ambient nitrogen and ablated aluminum and exhibits unique features in optical emission and temperature evolution compared with the plasmas generated by a pure ECR discharge or by the expansion of the ablation plume. The working N2 gas is first excited by ECR discharge and the excitation of nitrogen is further enhanced due to the fast expansion of the aluminum plume induced by target ablation, while the excitation of the ablated aluminum is prolonged during the plume expansion in the ECR nitrogen plasma, resulting in the formation of strongly reactive nitrogen–aluminum plasma which contains highly excited species with high vibrational and rotational temperatures. The enhanced intensities and the prolonged duration of the optical emissions of the combined plasma would provide an improved analytical capability for spectrochemical analysis. - Highlights: • ECR discharge and pulsed laser ablation generate highly excited ECR–PLA plasma. • The expansion of PLA plasma results in excitation enhancement of ECR plasma species. • The ECR plasma leads to excitation prolongation of PLA plasma species. • The ECR–PLA plasma emits strong emissions from a variety of excited species. • The ECR–PLA plasma maintains high vibrational–rotational temperatures for a long time
Rymzhanov, R.A., E-mail: r.a.rymzhanov@gmail.com [Joint Institute for Nuclear Research, Joliot-Curie 6, 141980 Dubna, Moscow Region (Russian Federation); Medvedev, N.A. [Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, D-22607 Hamburg (Germany); Volkov, A.E. [Joint Institute for Nuclear Research, Joliot-Curie 6, 141980 Dubna, Moscow Region (Russian Federation); National Research Centre ‘Kurchatov Institute’, Kurchatov Square 1, 123182 Moscow (Russian Federation); Lebedev Physical Institute of the Russian Academy of Sciences, Leninskij pr., 53, 119991 Moscow (Russian Federation)
2014-05-01
The Monte-Carlo (MC) model simulating the femto-second kinetics of the electron subsystem in a track of a swift heavy ion decelerated in the electronic stopping regime is developed. The complex dielectric function (CDF) formalism is used to calculate the cross sections of interactions of an ion and fast electrons with the electron subsystem of a target. It accounts for all collective modes in the electron ensemble. The applied method of CDF reconstruction from the experimental optical data provided a very good agreement of the calculated electron inelastic mean free paths with the NIST database as well as of the calculated SHI energy loss with those from SRIM and CasP codes. The MC model was applied to determine the radial distributions of delocalized electrons and their energy density in tracks of Au (2187 MeV) ions in insulators (Al{sub 2}O{sub 3} and polyethylene) at different times. The femtosecond electron kinetics reveals two fronts of the spatial propagation: the primary fast delta-electrons form the front of excitations while electrons appearing due to decay of plasmons generated in a track form the second slow front following behind.
BaAl12O19:Mn2+ nanoparticles were successfully synthesized by a reverse microemulsion method. The nanoparticles were characterized by transmission electron microscopy, X-ray diffraction and photoluminescence measurements. The results indicate that BaAl12O19:Mn2+ with spherical morphology can be synthesized at 1200 deg. C, which is about 300 deg. C lower than that of solid state reaction with size ranging from 40 to 100 nm. Monitored at 515 nm, the excitation spectra of as-prepared BaAl12O19:x Mn2+ (0.1≤x≤0.5) and bulk BaAl12O19:0.1 Mn2+ are similar. The bands at 130 and 156 nm were observed and assigned to the optical absorption of AlO4 and AlO6 groups, respectively. The emission band position of nano-BaAl12O19:0.1 Mn2+ is 6 nm shorter than that of the bulk due to the low symmetry of crystal field near the surface of nano-BaAl12O19:Mn2+. The optimum emission intensity was obtained at x=0.2 of Mn2+ doping. Furthermore, the decay behaviors of nano-sized and bulk BaAl12O19:0.1 Mn2+ have also been discussed
Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.; Capuzzi, Pablo
2016-07-01
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S ˆ 2 , avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.
The thermotidal exciting function for water vapour absorption of solar radiation
M. BONAFEDE
1976-06-01
Full Text Available The thermotidal exciting function J is considered, for
the absorption of solar radiation by water vapour, according to the model
derived by Siebert. The Mugge-Moller formula for water vapour absorption
is integrated numerically, using experimental data for the water vapour
concentration in the troposphere and the stratosphere. It appears that
Siebort's formula is a reasonable approximation at low tropospheric levels
but it dramatically overestimates the water vapour thermotidal heating
in the upper troposphere and in the stratosphere. It seems thus possible
that, if the correct vertical profile is employed for J , the amplitudes and
phases of the diurnal temperature oscillations and of the tidal wind speeds
may suffer significant changes from those previously calculated and possibly explain the three hours delay of the observed phases from the computed values.
Excitation function of elastic scattering on 12C + 4He system, at low energies
Interactions in the 12C + 4He system are of great interest in astrophysics and to help determine the relative abundances of elements in stars, at the end of helium burning [1, 2]. The Instituto Nacional de Investigaciones Nucleares (ININ) in Mexico, have made measurements of elastic scattering for this system, using the inverse kinematics method with thick white gas [3, 4], for E CM (0.5 - 4 MeV) θ CM = 180o. In this work we obtain excitation functions of elastic scattering of 12C + 4He system with angular and energy dependence; ECM = 0.5 - 4 MeV and θCM 100o -170o.Using inverse kinematics method with thick white gas and energy loss tables. (Author)
New calculations of excitation functions for some light deformed medical radionuclides
In this study, the new calculations on the excitation functions of 51V(p,n)51Cr, 57Fe(p,n)57Co, 58Fe(p,n)58Co, 75As(p,n)75Se, 81Br (p,n)81Kr, 82Se(p,n)82Br and 85Rb(p,n)85Sr reactions have been carried for incident proton energy up to 50 MeV. In these calculations the pre-equilibrium and equilibrium effects have been investigated. The pre-equilibrium calculations involve hybrid model, geometry dependent hybrid model, the cascade exciton model and full exciton model. Equilibrium effects have been calculated according to Weisskopf-Ewing model. The calculated results have been compared with the experimental data taken from the literature.
Description of excitations in odd non-magic nuclei by the Green's function method
General equations for one-particle Green function in non-magic nuclei are derived where a pairing mechanism is singled out explicitly. A refining procedure for the phenomenological single-particle energies and pairing gaps is formulated to avoid double counting of the phonon mixing if the initial data of the problem are these phenomenological quantities. The general equations obtained are written in the squared phonon creation amplitude approximation. Using this approximation the secular equation to calculate excitations of odd non-magic nuclei are obtained. The equation takes ground state correlations into account completely and contains only the squared energy variable. Distributions of single-particle strength in 119 Sn and 121 Sn are calculated and reasonable agreement with the available experiment is obtained
Excitation functions of the proton induced nuclear reactions on natural zirconium
Uddin, M.S. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Institute of Nuclear Science and Technology, Atomic Energy Research Establishment, Savar, GPO Box No 3787, Dhaka 1000 (Bangladesh); Khandaker, M.U.; Kim, K.S.; Lee, Y.S.; Lee, M.W. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of); Kim, G.N. [Department of Physics, Kyungpook National University, 1370 Sankyok-dong, Buk-gu, Daegu 702-701 (Korea, Republic of)], E-mail: gnkim@knu.ac.kr
2008-01-15
Excitation functions for the {sup nat}Zr(p,xn){sup 90,92m,95g,96}Nb, {sup nat}Zr(p,pxn){sup 88,89}Zr, and {sup nat}Zr(p,{alpha}xn){sup 86,87m,87mg,88}Y reactions were measured by using a stacked-foil activation technique in combination with HPGe {gamma}-ray spectroscopy using the MC50 cyclotron at the Korean Institute of Radiological and Medical Sciences, Korea. In this way the proton beam energy range 4-40 MeV was covered. We report new data for these processes. The data were compared with the results of precompound-hybrid model calculations, whereby only a partial agreement was obtained.
Gao, Li-Na; Lacey, Roy A
2016-01-01
Experimental results of the transverse momentum distributions of phi mesons and $\\Omega$ hyperons produced in gold-gold (Au-Au) collisions with different centrality intervals, measured by the STAR Collaboration at different energies (7.7, 11.5, 19.6, 27, and 39 GeV) in the beam energy scan (BES) program at the relativistic heavy ion collider (RHIC), are approximately described by the single Erlang distribution and the two-component Schwinger mechanism. Meanwhile, the STAR experimental transverse momentum distributions of negatively charged particles, produced in Au-Au collisions at RHIC BES energies, are approximately described by the two-component Erlang distribution and the single Tsallis statistics. The excitation functions of free parameters are obtained from the fit to the experimental data. A weak softest point in the string tension in $\\Omega$ hyperon spectra is observed at 7.7 GeV.
Measurement of excitation functions in 16O + 93Nb at energies above the Coulomb barrier
From past few decades it has become the topic of great interest to study heavy ion (HI) induced reaction at intermediate energy range. It has been observed that at energies just above the Coulomb barrier both the complete fusion (CF) and incomplete fusion (ICF) reaction may dominant. In CF processes whole projectile fuses with the target while in ICF processes only a part of projectile fuses with the target and remaining part passes with almost beam energy. Some studies show that ICF competes with CF just above the Coulomb barrier. Several theoretical models have been presented to explain the ICF reaction dynamics, such as Exciton model, Breakup fusion model, Promptly emitted particles model, Multistep direct reaction theory and Hot spot model etc. In the present work an effort has been made to investigate the mechanism involve in HI reaction with measurement of excitation functions for thirteen evaporation residues (ERs) identified in the interaction of 16O+93Nb system.
Integral excitation functions as a tool to decipher the solar record in extraterrestrial matter
A large variety of stable and radioactive nuclides is produced by the interaction of cosmic ray particles with extraterrestrial matter. In order to interpret these cosmogenic nuclides in lunar samples, in meteorites and cosmic dust, one has to differentiate between p- and α-induced reactions with solar and galactic cosmic rays. In particular, for a satisfactory description of the interaction of solar particles with dense matter, a detailed knowledge of the cross section of the respective nuclear reactions is necessary. On the basis of integral excitation functions, model calculations of the depth dependent radionuclide productions by solar protons and α-particles in the lunar surface and in meteorites are presented. Theoretical profiles are compared with experimental data and several cosmochemical applications are discussed, concerning questions about the constancy of the cosmic radiation in time and space. (Auth.)
Heiker, A.; Schmidt, M.
2012-04-01
The project P9 of the research group "Earth rotation and geophysical processes" aims at the combined analysis and validation of Earth rotation observations and models (see Göttl et al. EGU 2012 poster). The EOP, EF and GFC are linked by the Earth tensor of inertia. This link is used for a sophisticated mutual validation. A least squares adjustment model which estimate the unknown tensor of inertia was developed for this purpose. Additionally variance and covariance components are estimated. The results of the adjustment model are the residuals for each data series and the adjusted tensor of inertia. It is assumed that the residuals contain the inconsistencies between the various time series. A thorough analysis of the residuals in the time and frequency domain reveals the systematic effects within the residuals. The adjusted variance and covariance components allow to check the standard deviations and in some cases the correlations given by the data centers. We present the results obtained from the combined analysis of IERS EOP, two different atmospheric and oceanic excitation functions (NCEP/ECCO from the Jet Propulsion Laboratory and ERAInterim/OMCT from the GeoForschungsZentrum (GFZ) Potsdam) and six different gravity field solutions (five GRACE solutions and one SLR solution).
Cussol, D.; Peter, J.; Sullivan, J.P.; Bizard, G.; Brou, R.; Durand, D.; Louvel, M.; Patry, J.P.; Regimbart, R.; Steckmeyer, J.C.; Tamain, B.; Motobayashi, T. (Caen Univ., 14 (FR). Lab. de Physique Corpusculaire); Crema, E.; Doubre, H.; Hagel, K.; Jin, G.M.; Peghaire, A.; Saint-Laurent, F.; Motobayashi, T. (Grand Accelerateur National d' Ions Lourds (GANIL), 14 - Caen (FR)); Cassagnou, Y.; Legrain, R. (CEA Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (FR). Dept. de Physique Nucleaire); Lebrun, C. (Nantes Univ., 44 (FR). Lab. de Spectroscopie Nucleaire); Rosato, E. (Naples Univ. (IT). Ist. di Fisica); Hagel, K. (Texas A and M Univ., College Station, TX (US). Cyclotron Inst.); Mac Grath, R. (State Univ. of New York, Stony Brook, NY (US)); Jin, G.M. (Lanzhou Univ., GS (CN). Dept. of Modern Physics); Jeong, S.G.; Lee, S.M.; Nagashima, Y.; Nakagawa, T.; Ogihara, M.; Kasagi, J. (Tsukuba Univ., Ibaraki (JP). Inst. of Physics); Kasagi, J. (Tokyo Inst. of Techn. (JP). Dept
1991-03-01
Temperatures and excitation energies have been independently measured for hot nuclei formed in the Ar on Al reactions from 36 to 65MeV/u. Charged products have been measured in a geometry close to 4{pi} in the center of mass with multidetectors MUR and TONNEAU. At each incident energy, the temperature and excitation energy are both increasing when the impact parameter value decreases. For central collisions (b < 2 fm), the temperature increases with the incident energy until 45 MeV/u and reaches a value of 7 MeV and the excitation energy per nucleon increases at least until 55 MeV/u.
The influences of the processes of vaporization, transport and excitation on the shape of the volatilization-excitation curves and on the values of the spectral-line intensities have been investigated in a method for the spectrographic determination of Al, B, Cu and Cr In ammonium bifluoride samples by direct current are excitation in Scribner type electrodes, with addition of different matrices (graphite, 63203, GeO2, MgO and Zn0). The reaction products in the electrode cavity have been identified by X-ray powder diffraction analysis and the percentages of vaporized and diffused element evaluated through analysis by total-burning spectrographic methods. In addition, the values of both the number of particles entering the discharge column and the transport efficiencies have been calculated. Thus, the origin of most observed differences has been explained. (Author) 11 refs
The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry
Lee, Sang Uck [Univ. of Ulsan, Ulsan (Korea, Republic of)
2013-08-15
The accurate prediction of vertical excitation energies is very important for the development of new materials in the dye and pigment industry. A time-dependent density functional theory (TD-DFT) approach coupled with 22 different exchange-correlation functionals was used for the prediction of vertical excitation energies in the halogenated copper phthalocyanine molecules in order to find the most appropriate functional and to determine the accuracy of the prediction of the absorption wavelength and observed spectral shifts. Among the tested functional, B3LYP functional provides much more accurate vertical excitation energies and UV-vis spectra. Our results clearly provide a benchmark calibration of the TD-DFT method for phthalocyanine based dyes and pigments used in industry.
Excitation functions for the reactions 197Au(α,xn)201-xTl(x=1-4) have been measured in the energy range approx. 30-60 MeV using stacked foil technique. Ge(Li) gamma ray spectroscopy has been used for the analysis of irradiated samples. Excitation functions have also been calculated theoretically using two different computer codes (ACT and ALICE) with and without the inclusion of pre-equilibrium emission. As expected inclusion of pre-equilibrium emission to the compound nucleon calculations agree well with the experimentally measured excitation functions. An interesting trend in pre-equilibrium fraction with energy has been observed. (author). 33 refs, 6 figs
In order to study complete and incomplete fusion in heavy ion reactions, the excitation functions for several residues produced in the system 16O+159Tb have been measured in the energy range ∼70-95 MeV, employing activation technique. The measured excitation functions have been compared with those calculated using computer codes CASCADE, PACE2 and ALICE-91. Comparison of measured and theoretically calculated excitation functions has indicated significant contributions from incomplete fusion in some α-emission channels. In the present experiment, the recoil range distributions of several residues at ∼90 MeV incident beam energy have also been measured using recoil catcher technique and off-line gamma ray spectrometry. Analysis of the recoil range distributions has further confirmed the presence of contributions from incomplete fusion reactions. An attempt has been made to separate out the relative contributions of complete and incomplete fusion channels
Senjean, Bruno; Jensen, Hans Jørgen Aa; Fromager, Emmanuel
2015-01-01
The computation of excitation energies in range-separated ensemble density-functional theory (DFT) is discussed. The latter approach is appealing as it enables the rigorous formulation of a multi-determinant state-averaged DFT method. In the exact theory, the short-range density functional, that complements the long-range wavefunction-based ensemble energy contribution, should vary with the ensemble weights even when the density is held fixed. This weight dependence ensures that the range-separated ensemble energy varies linearly with the ensemble weights. When the (weight-independent) ground-state short-range exchange-correlation functional is used in this context, curvature appears thus leading to an approximate weight-dependent excitation energy. In order to obtain unambiguous approximate excitation energies, we simply propose to interpolate linearly the ensemble energy between equiensembles. It is shown that such a linear interpolation method (LIM) effectively introduces weight dependence effects. LIM has...
In the present work, excitation functions for seven evaporation residues (ERs) produced via complete fusion and incomplete fusion processes in 16O + 103Rh system have been measured in the energy range ≅ 47-85 MeV, using recoil catcher technique followed by off-line gamma-ray spectrometry. Comparison of the experimental data with statistical model based computer code PACE 2 revealed dominance of incomplete fusion in reactions involving alpha-emission channels. To the best of our knowledge these reactions are being reported for the first time
We present an improved ab initio time-dependent density-functional theory (TDDFT) approach to electronic excitations. A conventional TDDFT scheme within the local-density approximation (LDA) inaccurately predicts Rydberg and charge-transfer excitation energies, mainly because the electron-hole (e-h) interaction is inappropriately described in these excitations, as can be found by analyzing the linear response formula [M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996)]. When the formula is averaged over the electron occupation, the inappropriate e-h interaction within LDA is corrected to become explicitly similar to that of the exact exchange system. As anticipated from the similarity, our proposed scheme of modified linear response greatly improves the prediction of the problematic excitations, which are exemplified for typical molecules
List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Rocha-Rinza, Tomás;
2012-01-01
Understanding and rationalization of the optical properties of fluorescent proteins are of great importance for life sciences due to their numerous applications as fluorescent biomarkers. Time-dependent density functional theory (TD-DFT) is a computationally appealing approach to accomplish this...... task. We present an evaluation of the performance of commonly used XC-functionals for the prediction of excitation energies of GFP-like chromophores. In particular, we have considered the TD-DFT vertical excitation energies of chromophores displaying different charge states. We compare the quality of...... six XC-functionals, belonging to the GGA, hybrid and Coulomb-attenuated classes of XC-functionals, by comparison with RI-CC2 results. We find that none of the tested XC-functionals are capable of providing a simultaneous good description of all charge states and, interestingly, the hybrid functionals...
Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory
Jensen, Lasse; Govind, Niranjan
2009-08-01
In this work, we present a study of the excitation energies of adenine, cytosine, guanine, thymine, and the adenine-thymine (AT) and guanine-cytosine (GC) base pairs using long-range corrected (LC) density functional theory. We compare three recent LC functionals, BNL, CAM-B3LYP, and LC-PBE0, with B3LYP and coupled cluster results from the literature. We find that the best overall performance is for the BNL functional based on LDA. However, in order to achieve this good agreement, a smaller attenuation parameter is needed, which leads to nonoptimum performance for ground-state properties. B3LYP, on the other hand, severely underestimates the charge-transfer (CT) transitions in the base pairs. Surprisingly, we also find that the CAM-B3LYP functional also underestimates the CT excitation energy for the GC base pair but correctly describes the AT base pair. This illustrates the importance of retaining the full long-range exact exchange even at distances as short as that of the DNA base pairs. The worst overall performance is obtained with the LC-PBE0 functional, which overestimates the excitations for the individual bases as well as the base pairs. It is therefore crucial to strike a good balance between the amount of local and long-range exact exchange. Thus, this work highlights the difficulties in obtained LC functionals, which provides a good description of both ground- and excited-state properties.
Alam, Md Mehboob; Fromager, Emmanuel
2016-01-01
Ensemble density-functional theory (eDFT) suffers from the "ghost-interaction" (GI) error when approximate exchange-correlation functionals are used. In this letter, we present a rigorous GI correction (GIC) in the context of multideterminantal range-separated eDFT. The method, which relies on a double generalized adiabatic connection for ensembles, is equally applicable to standard Kohn-Sham eDFT. We show that GIC reduces the curvature of approximate ensemble energies drastically while providing considerably more accurate excitation energies, even for charge-transfer and double excitations.
Excitation function of elliptic flow in Au+Au collisions and the nuclear matter equation of state
Andronic, A; Basrak, Z; Bastid, N; Benabderrahmane, L; Berek, G; Caplar, R; Cordier, E; Crochet, Philippe; Dupieux, P; Dzelalija, M; Fodor, Z; Gasparic, I; Grishkin, Yu; Hartmann, O N; Herrmann, N; Hildenbrand, K D; Hong, B; Kecskeméti, J; Kim, Y J; Kirejczyk, M; Koczón, P; Korolija, M; Kotte, R; Kress, T; Lebedev, A; Leifels, Y; López, X; Mangiarotti, A; Merschmeyer, M; Neubert, W; Pelte, D; Petrovici, M; Rami, F; Reisdorf, W; de Schauenburg, B; Schüttauf, A; Seres, Z; Sikora, B; Sim, K S; Simion, V; Siwek-Wilczynska, K; Smolyankin, V T; Stockmeier, M R; Stoicea, G; Tyminski, Z; Wagner, P; Wisniewski, K; Wohlfarth, D; Xiao, Z G; Yushmanov, I E; Zhilin, A
2005-01-01
We present measurements of the excitation function of elliptic flow at midrapidity in Au+Au collisions at beam energies from 0.09 to 1.49 GeV per nucleon. For the integral flow, we discuss the interplay between collective expansion and spectator shadowing for three centrality classes. A complete excitation function of transverse momentum dependence of elliptic flow is presented for the first time in this energy range, revealing a rapid change with incident energy below 0.4 AGeV, followed by an almost perfect scaling at the higher energies. The equation of state of compressed nuclear matter is addressed through comparisons to microscopic transport model calculations.
Ferreira, S. C.; L. A. Rocha; Ariza, E.; Sequeira, P. D.; WATANABE, Yoshimi; Fernandes, J. C. S.
2011-01-01
Intermetallic particles, Al3Ti and Al3Zr were formed in Al–5mass%Ti and Al–5mass%Zr alloys, respectively, by centrifugal casting, in order to create functionally graded materials (FGMs). At present, no information is available on the influence of the amount of intermetallics on the electrochemical properties of these alloys. In this paper, the corrosion resistance of Al/Al3Ti and Al/Al3Zr FGMs was investigated by open-circuit measurements, potentiodynamic polarization and electrochemical ...
Synthesis and characterization of Al/SiC and Ni/Al2O3 functionally graded materials
Two-multilayered functionally graded materials (FGMs), namely aluminium-silicon carbide (Al/SiC) and nickel-alumina (Ni/Al2O3) systems are designed, synthesized and characterized considering 10, 20, 30 and 40 vol.% ceramic concentrations. Two, three and five-layered FGMs are fabricated into flat beam samples following powder metallurgy route for Al/SiC and thermal spraying technique for Ni/Al2O3 system. Apart from microstructural studies, porosity content and microhardness are also determined. Three bulk properties are evaluated for FGM characterizations, namely effective flexural strength, thermal fatigue behavior and thermal shock resistance. Progressive and appreciable enhancement in FGM performance is observed as the number of layers is increased from two to five keeping the extreme layers same. Microhardness variation across the interfaces is found to be consistent with the analytically obtained jump in the inplane stresses at the interfaces
Change of Work Function of Pd, Ag, K on Al(001) as a Function of External Electric Field
侯柱峰; 黄美纯; 朱梓忠; 黄荣彬; 郑兰荪
2001-01-01
We present a local density functional calculation of the effect of an external electric field on the work function change of Pd and Ag adsorption on an Al(001) surface. The adsorption of K has also been considered for comparison. We found that the work functions for all the systems increased linearly when the strength of the external electric field was increased. Since the polarized electrons at the interstitial regions between the adsorbate and substrate for Pd/Al(001) and Ag/Al(001) react to the external electric field differently, the subtle differences between Pd/Al(001) and Ag/Al(001) bondings has been characterized through the comparison of the slopes of the work function change versus electric field.
Kullie, Ossama [CNRS et Universite de Strasbourg, Institut de Chimie, Laboratoire de Chimie Quantique, 1 Rue Blaise Pascal, F- 67008 Strasbourg cedex (France)
2012-07-01
In this poster I present a (time-dependent) density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn{sub 2}. I analyze the spectrum of the dimer obtained form all electrons calculations which are performed using time-depended density functional with a relativistic 4-components-, and spin-free-Hamiltonian. I show results for different well-known density functional approximations, in comparing with literature and experimental values, the results are very encouraging, especially for the lowest excited states of these dimers. However, the results show that only the long-range corrected functionals such CAMB3LYP gives the correct asymptotic behavior for the higher states, for which the best result is obtained, and a comparable result is obtained from PBE0 functional.
Dickmann, S.; Tartakovskii, A. I.; Timofeev, V. B.;
2000-01-01
to the sample layers. While varying B, the intensities of the PLE peaks have been measured as functions of energy separation Delta E between excited ME peaks and the ground state of the system. The resonance profiles have been found to have maxima at Delta E-max close to the energy of the GaAs LO...
The excitation functions of 187Re(n,2n) 186m,gRe reactions
Huang, Xiao-Long; Kang, Meng-Xiao; Liu, Li-Le; Wang, Ji-Min; Chen, Xiong-Jun
2016-08-01
A new value for the emission probability of 137.144 keV γ-rays from 186gRe decay is recommended to be (9.47±0.03)/%. Using this value the measured cross sections for 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions around 14 MeV are analyzed, and the cross section for 187Re(n,2n)186m+gRe reaction at 14.8 MeV is (2213±116) mb. The UNF code was adopted to calculate the cross sections for the 187Re(n,2n)186m+gRe reaction below 20 MeV, fitting to the value (2213±116) mb at 14.8 MeV using a set of optimum neutron optical potential parameters which were obtained based on the relevant experimental data of rhenium. The isomeric cross section ratio for the 187Re(n,2n)186m,gRe reaction was analyzed using the V-H method based on nuclear statistical theory. Combining these calculated results, the excitation functions for the 187Re(n,2n)186mRe and 187Re(n,2n)186gRe reactions were obtained. The obtained results are in good agreement with the available experimental data.
Excitation Function of the nat-Ta(p,x)178m2-Hf Reaction
Titarenko, Yu E; Rogov, V I; Titarenko, A Yu; Yuldashev, S N; Zhivun, V M; Ignatyuk, A V; Mashnik, S G; Leray, S; Boudard, A; David, J -C; Mancusi, D; Cugnon, J; Yariv, Y; Nishihara, K; Matsuda, N; Kumawat, H; Stankovskiy, A Yu
2013-01-01
178m2-Hf is an extremely interesting isomeric state due to its potential energy capacity level. One possible way to obtain it is by irradiation of a nat-Ta sample with a high-current proton accelerator. Up to now, there was no information in the international experimental nuclear data base (EXFOR) for this reaction. Irradiations of nat-Ta samples performed for other purposes provide an opportunity to address this question. This paper presents the 172m2-Hf independent production cross-sections determined by gamma-ray spectrometry. The nat-Ta(p,x)172m2-Hf excitation function is studied in the 20-3500 MeV energy range. Comparisons with results by several nuclear models (ISABEL, Bertini, INCL4.5+ABLA07, PHITS, CASCADE07, and CEM03.02) used as event-generators in modern transport codes are also reported. However, since such models are generally not able to separately predict ground and isomeric states of reaction products, only 178-Hf independent and cumulative cross-section data are compared.
A ΔE-E Telescope with Ionization Chamber Used in Excitation Function Measurement
LiSonglin; WangQi; DongYuchuan; XuHuagen; ChenRuofu
2003-01-01
A thorough study of excitation function in dissipative heavy ion collision requires the identification of the nuclear charge number Z of the reaction products. For this purpose, a special designed ΔE-E telescope is employed, which consists of a gas filled ionization chamber to detect the energy loss and a position sensitive semiconductor Si detector (300μm in thickness and 8 mm×45 mm in active area) as the residual energy detector. The ionization chamber with a sensitive length of about 60 mm, is divided into two parts of ΔE1 and ΔE2, each with length of 30 mm. The trajectory of the incident particles is parallel to the direction of the electric field in the ionization chamber. The anodes of ΔE1 and ΔE2 are realized through the rectangular empty metallic frames. In order to collect ionized charge produced by the incident particle inside the ionization chamber effectively, two equipotential frame-shape electrodes were placed on both sides of each anode, to form a strong electric focused field toward the anode. The advantages of this type of the detector arc as follows: (1)lower energy detection threshold; (2) wide dynamical range both for the light particles and the heavy fragments;(3) larger solid angle coverage with a relatively smaller detector size based on the position information from the Si detector.
High-sensitivity measurements of the excitation function for Bhabha scattering at MeV energies
Using a monochromatic e+ beam scattered on a Be foil and a high-resolution detector device, the excitation function for elastic e+e- scattering was measured with a statistical accuracy of 0.25% in 1.4 keV steps in the c.m.-energy range between 770 keV and 840 keV (1.79 - 1.86 MeV/c2) at c.m. scattering angles between 800 and 1000 (FWHM). Within the experimental sensitivity of 0.5 b.eV/sr (c.m.) for the energy-integrated differential cross section no resonances were observed (97% CL). From this limit we infer that a hypothetical spinless resonant state should have a width of less than 1.9 meV corresponding to a lifetime limit of 3.5x10-13 s. This limit establishes the most stringent bound for new particles in this mass range derived from Bhabha scattering and is independent of assumptions about the internal structure of the hypothetical particles. Less sensitivite limits were, in addition, derived around 520 keV c.m. energy (≅ 1.54 MeV/c2) from an investigation with a thorium and a mylar foil as scatterers. (orig.)
Dynamics of laser excited colloidal gold nanoparticles functionalized with cysteine derivatives
The ultrafast dynamics of Au colloidal nanoparticles excited with femtosecond laser pulses is investigated experimentally. The transient absorption signal presents a bleaching of the surface plasmon band and a transient absorption at the wings of the band. The kinetics of the “hot” electrons in Au nanoparticles show a fast component of around 1 ps and a slower one of approximately 300 ps. Additionally, we found that the time of the ground state population recovery of Au nanoparticles depends on the pump wavelength. Furthermore, the interaction of Au nanoparticles with cysteine and cystine is studied at different pump wavelengths. The increase of the ligand concentration produces a variation of the relaxation times, as well as a delay of the time zero kinetics due to the adsorption of the ligands to the Au surface. - Highlights: • The ultrafast dynamics of AuNPs were investigated using femtosecond laser pulses. • The “hot” electrons dynamics shows two components: fast (1 ps) and slow (300 ps). • We studied the transient absorption behavior of the S-ligands functionalized AuNPs. • The relaxation times varied with increasing the ligand fraction
Sub-barrier fusion excitation function data and energy dependent Woods-Saxon potential
Gautam, Manjeet Singh
2016-07-01
This paper analyzed the role of intrinsic degrees of freedom of colliding nuclei in the enhancement of sub-barrier fusion cross-section data of various heavy ion fusion reactions. The influences of inelastic surface vibrations of colliding pairs are found to be dominant and their couplings result in the significantly larger fusion enhancement over the predictions of the one dimensional barrier penetration model at sub-barrier energies. The theoretical calculations are performed by using energy dependent Woods-Saxon potential model (EDWSP model) in conjunction with the one dimensional Wong formula. The effects of dominant intrinsic channels are entertained within framework of the coupled channel calculations obtained by using the code CCFULL. It is quite interesting to note that the energy dependence in Woods-Saxon potential simulates the effects of inelastic surface vibrational states of reactants wherein significantly larger value of diffuseness parameter ranging from a = 0.85 fm to a = 0.95 fm is required to address the observed fusion excitation function data of the various heavy ion fusion reactions.
Graphical abstract: In constricted variational density functional theory suggested here we perform a unitary transformation (Part A) among the occupied φocc and virtual φvir ground state orbitals to any order in the variational parameter matrix U to obtain the new occupied φocc′ and virtual φvir′ exited state orbitals. From φocc′ we calculate the excited state energy E(U) and optimize it with respect to U under the constraint (Part B) that one electron is transferred from the occupied orbital space to the virtual orbital space. Highlights: ► We outline a self-consistent density functional approach to the calculation of transition energies. ► The approach is an improvement over a previous scheme [Ziegler et al. Chem. Phys. 130, 154102 (2009)]. ► We describe how our method is related to other schemes based on density functional theory. - Abstract: We outline here a self-consistent approach to the calculation of transition energies within density functional theory. The method is based on constricted variational theory (CV-DFT). It constitutes in the first place an improvement over a previous scheme [T. Ziegler, M. Seth, M. Krykunov, J. Autschbach, F. Wang, Chem. Phys. 130 (2009) 154102] in that it includes terms in the variational parameters to any desired order n including n = ∞. For n = 2, CV(n)-DFT is similar to TD-DFT. Adiabatic TD-DFT becomes identical to CV(2)-DFT after the Tamm–Dancoff approximation is applied to both theories. We have termed the new scheme CV(n)-DFT. In the second place, the scheme can be implemented self-consistently, SCF-CV(n)-DFT. The procedure outlined here could also be used to formulate a SCF-CV(n) Hartree–Fock theory. The approach is further kindred to the ΔSCF-DFT procedures predating TD-DFT and we describe how adiabatic TD-DFT and ΔSCF-DFT are related through different approximations to SCF-CV(n)-DFT.
Illiano, Enzo [ETH Zuerich, Zurich (Switzerland). Inst. fuer Werkzeugmaschinen und Fertigung; Brusa Elektronik AG, Sennfeld (Switzerland)
2013-08-15
The separately excited synchronous motor has several advantages which make this topology a very promising traction drive for electric vehicles. The comparison of the separately excited motor with other common topologies also shows the proper regulation of the current in the rotor will rise the complexity of the entire system. In addition the presence of a rotor current has a negative effect on the continuous power of the motor, as the investigations of ETH Zuerich and Brusa show. An optimised motor regulation and an accurate rotor shape design are indispensible to reduce the power deficit. (orig.)
Liu, Jie; Liang, WanZhen
2011-07-01
We present the analytical expression and computer implementation for the second-order energy derivatives of the electronic excited state with respect to the nuclear coordinates in the time-dependent density functional theory (TDDFT) with Gaussian atomic orbital basis sets. Here, the Tamm-Dancoff approximation to the full TDDFT is adopted, and therefore the formulation process of TDDFT excited-state Hessian is similar to that of configuration interaction singles (CIS) Hessian. However, due to the replacement of the Hartree-Fock exchange integrals in CIS with the exchange-correlation kernels in TDDFT, many quantitative changes in the derived equations are arisen. The replacement also causes additional technical difficulties associated with the calculation of a large number of multiple-order functional derivatives with respect to the density variables and the nuclear coordinates. Numerical tests on a set of test molecules are performed. The simulated excited-state vibrational frequencies by the analytical Hessian approach are compared with those computed by CIS and the finite-difference method. It is found that the analytical Hessian method is superior to the finite-difference method in terms of the computational accuracy and efficiency. The numerical differentiation can be difficult due to root flipping for excited states that are close in energy. TDDFT yields more exact excited-state vibrational frequencies than CIS, which usually overestimates the values. PMID:21744894
Grein, Friedrich
2009-03-01
The performance of single-determinant methods for finding geometries and energies of excited states is tested on the ozone molecule. Geometries for low-lying singlet and triplet states of ozone were optimized by CCSD(T) and density functional theory (DFT) (with BPW91 functional) methods. DFT geometries were found to lie close to CCSD(T) values. Most CCSD(T) and DFT geometries and energies are in good agreement with available experimental and recent high-level theoretical values, with deviations lying within 0.02 Å, 2°, and 0.3 eV. An exception is the 1 B12 state, having a larger deviation of bond distance and energy. A multiconfigurational treatment is required for this state. DFT geometry optimizations and calculations of vibrational frequencies were extended to higher states, covering over 30 excited states of ozone, with adiabatic excitation energies up to about 6 eV. Calculated harmonic frequencies showed several states, including 1 B12, to be saddle points. Multireference configuration interaction (MRCI) bending potentials for first and second singlet and triplet states were used in verifying the CCSD(T) and DFT geometries and for locating additional minima. For first states, DFT bending potentials are compared with MRCI potentials. As a criterion for the quality of single-determinant geometries and energies of excited states, comparison of their vertical excitation energies with MRCI or time-dependent DFT values is recommended.
Enticott, Peter G.; Rinehart, Nicole J.; Tonge, Bruce J.; Bradshaw, John L.; Fitzgerald, Paul B.
2010-01-01
Aim: Controversy surrounds the distinction between high-functioning autism (HFA) and Asperger disorder, but motor abnormalities are associated features of both conditions. This study examined motor cortical inhibition and excitability in HFA and Asperger disorder using transcranial magnetic stimulation (TMS). Method: Participants were diagnosed by…
We present a new approach for the measurement of resonance excitation functions of neutron-rich nuclei using Doppler shift information. Preliminary data from the first application of the method is presented in the spectroscopy studies of 7He isobaric analog states in 7Li. (orig.)
We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position. (authors)
Goodman, Barbara E.
2008-01-01
Ion channels are essential for the basic physiological function of excitable cells such as nerve, skeletal, cardiac, and smooth muscle cells. Mutations in genes that encode ion channels have been identified to cause various diseases and disorders known as channelopathies. An understanding of how individual ion channels are involved in the…
The 90deg excitation function for elastic 12C+12C scattering. The importance of Airy elephants
The 90deg excitation function for elastic 12C+12C scattering, at laboratory energies between the Coulomb barrier and 130 MeV, exhibits a complex structure of peaks and valleys whose nature has remained an unsolved mystery for more than 20 years. The problem has primarily been caused by the difficulty of choosing from a plethora of discretely ambiguous optical potentials. However, data accumulated above 150 MeV over the last decade have determined unique potentials at these higher energies, and the requirement of continuity downward in energy has recently permitted the determination of a unique set of potentials for angular distributions at energies below 130 MeV, where the excitation-function data exist. These new potentials are used to provide a mean-field (i.e., nonresonant) interpretation of the structure in the 12C+12C 90deg excitation function between 70 and 130 MeV. Its most prominent minima are found to be Airy minima from nuclear rainbows, with the remaining structure arising primarily from more elementary optical phenomena related to Fraunhofer diffraction. These same potentials are also successful in explaining the details of excitation functions measured very recently at other angles by Morsad. (orig.)
Grozema, FC; Telesca, R; Snijders, JG; Siebbeles, LDA
2003-01-01
This paper discusses a time-dependent density functional theory study of the effect of molecular structure on the excited state polarizability of conjugated molecules. A short phenylenevinylene oligomer containing three phenyl rings (PV2, distyryl benzene) is taken as a model system. Introduction of
Sobolev, Yuri, G.; Penionyhkevich, Y. E.; Borcha, K.; Ivanov, M. P.; Kugler, Andrej; Kulko, A. A.; Kroha, Václav; Maslov, V. A.; Mrázek, Jaromír; Negret, A.; Rvenko, R. V.; Savrov, Ya. Yu.; Skobelev, N. K.; Trzaska, V. G.
2012-01-01
Roč. 76, č. 8 (2012), s. 952-957. ISSN 1062-8738 R&D Projects: GA MŠk LA08002 Institutional support: RVO:61389005 Keywords : cross sections * excitation functions * radioactive beams Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders
Kharab Rajesh
2014-03-01
Full Text Available We have investigated the relative importance of the energy dependence of diffuseness parameter and barrier position in the description of the fusion excitation function data of some heavy ion systems in near barrier energy region. The effects of the energy dependent diffuseness parameter are found to be much more prominent in comparison to those of barrier position.
Melittin restores proteasome function in an animal model of ALS
Lee Sang Min; Yang Sun Choel; Kim Seon Hwy; Yang Eun Jin; Choi Sun-Mi
2011-01-01
Abstract Amyotrophic lateral sclerosis (ALS) is a paralyzing disorder characterized by the progressive degeneration and death of motor neurons and occurs both as a sporadic and familial disease. Mutant SOD1 (mtSOD1) in motor neurons induces vulnerability to the disease through protein misfolding, mitochondrial dysfunction, oxidative damage, cytoskeletal abnormalities, defective axonal transport- and growth factor signaling, excitotoxicity, and neuro-inflammation. Melittin is a 26 amino acid p...
Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro
2015-09-24
The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region. PMID:26325624
Heiker, A.; Kutterer, H.
2010-12-01
Geophysical excitation functions model the re-distribution of atmospheric, oceanic and hydrologic masses. The change of the mass distribution of the Earth affects polar motion and length of day as well as gravity field coefficients of second degree. As all these quantities are related to the unknown Earth's tensor of inertia, a combined analysis allows to identify inconsistencies between the data and to determine the tensor of inertia. Usually, this physical relation between the Earth rotation parameters, excitation functions and second degree gravity field coefficients which is induced by the tensor of inertia, is not considered. In our study, we rigorously exploit it for the independent mutual validation based on least-squares estimation including variance-covariance component estimation. The functional model is based on the well known linear approximation of the Euler-Liouville equation. The construction of an appropriate stochastic model is hindered in practice due to insufficient knowledge on variances and covariances. Here, the missing stochastic information is determined empirically by analyzing the input data. Improved Earth orientation parameters, second degree gravity field coefficients and improved excitation functions are obtained as estimation results. Furthermore the unknown tensor of inertia is determined. The observation residuals indicate the degree of mutual consistency of the data. We give a short overview of our adjustment model. We present and discuss some results obtained from two different oceanic and atmospheric excitations (NCEP + ECCO and ECMWF + OMCT). The analysis and discussion of the resulting estimated excitation functions is emphasized. The work regarding the mutual validation is performed within the project P9 “Combined analysis and validation of Earth rotation models and observations” of the Research Unit FOR 584 (“Earth rotation and global dynamic processes”) which is funded by the German research funding organization DFG.
Ghali, Mohsen [Laboratory for Nanoelectronics and Spintronics, Research Institute of Electrical Communication, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577 (Japan); Laboratory of Nanophotonics, Physics Department, Faculty of Science, Kafrelsheikh University, 33516 Kafrelsheikh (Egypt); Ohno, Yuzo; Ohno, Hideo [Laboratory for Nanoelectronics and Spintronics, Research Institute of Electrical Communication, Tohoku University, Katahira 2-1-1, Aoba-ku, Sendai 980-8577 (Japan)
2015-09-21
We report experimentally on fine structure splitting (FSS) of various excitonic transitions in single GaAs island quantum dots, formed by a monolayer thickness fluctuation in the narrow GaAs/AlGaAs quantum well, and embedded in an n-i-Schottky diode device. By applying a forward vertical electric field (F) between the top metallic contact and the sample substrate, we observed an in-plane polarization rotation of both the ground and the excited state excitons with increasing the electric field. The polarization rotations were accompanied with a strong decrease in the FSS of the ground as well as the excited state excitons with the field, until the FSS vanished as F approached 30 kV/cm.
In the reaction of electron-impact-induced ionization-excitation of helium, under distorted wave Born approximation model, the triple differential cross sections (TDCS) have been calculated through two kinds of He atom initial wave functions. And the theoretical results are compared with experimental data. These comparisons demonstrate that the TDCS results of the Silverman wave function which contains radial and angular correlations are much better in agreement with experimental results. (authors)
The inclusive characteristics of nuclear fragments, of mass greater than 10 uma, from KR + C, Al and Ti reactions at 25, 35 and 45 MeV/u, are investigated. The inverse kinematic method is applied. The analysis of velocity and fragment (mass < 40 uma) spatial distribution show a stable source emission component. Monte Carlo calculations confirm these results, except in the case of Kr + Al and Ti at 45.4 MeV/nucleon. Moreover, part of the events come from non-equilibrium or dissipative processes. For the Kr + C reaction at 25 and 35 MeV/u total fusion, which corresponds to 0.1 of the evaporation croks section. In the other cases, incomplete transfer momentum, higher than the one for evaporation, is observed. Complex nuclear fragment yield determines the reaction hotest nuclei. The source velocities, associated to the evaporation residues and to the complex fragments becomes lower as a function of the system's symmetry. For the Kr + C system, the calculated and experimental data of the source velocity and the mass of evaporation residues are in good agreement. These parameters are overestimated for Ti target. The calculated maximal excitation energies increase as a function of the available energy, reaching 5.8 MeV/u. The complex fragment production cross sections increase with the target's mass. As the available energy increases, the ratio between the production of evaporation residues and complex fragments diminishes. A statistical de-excitation model, which takes into account complex fragment emissions, is applied. The excitation energy remains inferior to 4.2 MeV/nucleon and to the value of the mass transfer hypothesis
Excitation function of the 60Ni(p ,γ )61Cu reaction from threshold to 16 MeV
Uddin, M. S.; Sudár, S.; Spahn, I.; Shariff, M. A.; Qaim, S. M.
2016-04-01
Excitation function of the reaction 60Ni(p ,γ )61Cu was measured via the activation technique in the energy range of 1.3-16.0 MeV using a low-energy accelerator and a small cyclotron. The results are comparable to those previously obtained via prompt γ counting. In addition excitation functions of the more common competing 60Ni(p ,n )60Cu and 60Ni(p ,α )57Co reactions were also measured. Theoretical calculations on proton-induced reactions on 60Ni were performed using the nuclear model code talys. The results suggest that near the threshold of the reaction the compound nucleus mechanism dominates. Thereafter the contribution of direct interactions becomes rather strong, especially between 4 and 6 MeV, i.e., just below the threshold of the 60Ni(p ,n )60Cu reaction. The cross section at the maximum of the excitation function of each of the three reactions, namely, 60Ni(p ,γ )61Cu,60Ni(p ,n )60Cu , and 60Ni(p ,α )57Co , amounts to 2, 320, and 85 mb, respectively. The (p ,n ) reaction is thus the most commonly occurring process, and the (p ,γ ) reaction is the weakest, possibly due to higher probability of particle emission than γ-ray emission from the highly excited intermediate nucleus 61Cu formed in the interaction of a proton with the target nucleus 60Ni.
Thomas eGrüter
2015-05-01
Full Text Available Psychosis is accompanied by severe attentional deficits, and impairments in associational-memory processing and sensory information processing that are ascribed to dysfunctions in prefrontal and hippocampal function. Disruptions of glutamatergic signalling may underlie these alterations: Antagonism of the N-methyl-D-aspartate receptor (NMDAR results in similar molecular, cellular, cognitive and behavioural changes in rodents and/or humans as those that occur in psychosis, raising the question as to whether changes in glutamatergic transmission may be intrinsic to the pathophysiology of the disease. In an animal model of psychosis that comprises treatment with the irreversible NMDAR-antagonist, MK801, we explored the cellular mechanisms that may underlie hippocampal dysfunction in psychosis. MK801-treatment resulted in a profound loss of hippocampal LTP that was evident 4 weeks after treatment. Whereas neuronal expression of the immediate early gene, Arc, was enhanced in the hippocampus by spatial learning in controls, MK801-treated animals failed to show activity-dependent increases in Arc expression. By contrast, a significant increase in basal Arc expression in the absence of learning was evident compared to controls. Paired-pulse facilitation was increased at the 40 ms interval indicating that NMDAR and/or fast GABAergic-mediated neurotransmission was disrupted. In line with this, MK801-treatment resulted in a significant decrease in GABA(A, and increase in GABA(B-receptor-expression in PFC, along with a significant increase of GABA(B- and NMDAR-GluN2B expression in the dentate gyrus. NMDAR-GluN1 or GluN2A subunit expression was unchanged. These data suggest that in psychosis, deficits in hippocampus-dependent memory may be caused by a loss of hippocampal LTP that arises through enhanced hippocampal neuronal excitability, altered GluN2B and GABA receptor expression and an uncoupling of the hippocampus-prefrontal cortex circuitry.
Self-consistent Hartree-Fock and RPA calculations with Skyrme-type interactions have been used for a systematic investigation of the natural-parity spin-independent collective excitations with multipolarities λ ≤ 3 in 40Ca and λ ≤ 5 in 208Pb. The nuclear response function to different probes and the correlation energy shift were studied. Low-lying and high-lying (giant resonance) vibrations of both surface and compression type were identified. Transition densities, convection current and velocity fields were calculated and displayed for these states. Contrary to the assumption that collective vibrations have irrotational incompressible flow, a large variety of velocity fields were obtained. Some of them display strong vortices. The possibility to measure the transition currents (and even identify such vortices) in inelastic electron scattering experiments was investigated in detail for the 2+ (4.085 MeV) and 3- (2.615 MeV) states in 208Pb. Theoretical DWBA calculations reproduce the experimental data quite well and show that for 900 and 1600 (where data are available) the transversal currents play only a negligible role. However for 1800 they modify the cross section in a very characteristic way (compared to the longitudinal contribution) and enhance it to values as large as the measured cross sections. This confirms that backward scattering experiments are a unique tool for determing the currents of vibrating nuclei and at the same time strongly supports the feasibility of such measurements. The contribution of the magnetization currents and their possible quenching is also discussed. (orig.)
Markus Kuksis
Full Text Available Hydrogen sulfide (H2S, a gasotransmitter endogenously found in the central nervous system, has recently been suggested to act as a signalling molecule in the brain having beneficial effects on cardiovascular function. This study was thus undertaken to investigate the effect of NaHS (an H2S donor in the subfornical organ (SFO, a central nervous system site important to blood pressure regulation. We used male Sprague-Dawley rats for both in vivo and in vitro experiments. We first used RT-PCR to confirm our previous microarray analyses showing that mRNAs for the enzymes required to produce H2S are expressed in the SFO. We then used microinjection techniques to investigate the physiological effects of NaHS in SFO, and found that NaHS microinjection (5 nmol significantly increased blood pressure (mean AUC = 853.5±105.7 mmHg*s, n = 5. Further, we used patch-clamp electrophysiology and found that 97.8% (88 of 90 of neurons depolarized in response to NaHS. This response was found to be concentration dependent with an EC50 of 35.6 µM. Coupled with the depolarized membrane potential, we observed an overall increase in neuronal excitability using an analysis of rheobase and action potential firing patterns. This study has provided the first evidence of NaHS and thus H2S actions and their cellular correlates in SFO, implicating this brain area as a site where H2S may act to control blood pressure.
Kim, Geun-Myeong; Oh, Young Jun; Chang, K. J.
2016-07-01
We perform first-principles density functional calculations to investigate the effects of Al incorporation on the p-type Schottky barrier height ≤ft({φ\\text{p}}\\right) and the effective work function for various high-k/metal gate stacks, such as TiN/HfO2 with interface Al impurities, Ti1‑x Al x N/HfO2, and TiAl/TiN/HfO2. When Al atoms substitute for the interface Ti atoms at TiN/HfO2 interface, interface dipole fields become stronger, leading to the increase of {φ\\text{p}} and thereby the n-type shift of effective work function. In Ti1‑x Al x N/HfO2 interface, {φ\\text{p}} linearly increases with the Al content, attributed to the presence of interface Al atoms. On the other hand, in TiAl/TiN/HfO2 interface, where Al is assumed not to segregate from TiAl to TiN, {φ\\text{p}} is nearly independent of the thickness of TiAl. Our results indicate that Al impurities at the metal/dielectric interface play an important role in controlling the effective work function, and provide a clue to understanding the n-type shift of the effective work function observed in TiAl/TiN/HfO2 gate stacks fabricated by using thegate-last process.
Liu, Jie; Liang, WanZhen
2011-11-01
The paper presents the formalism, implementation, and performance of the analytical approach for the excited-state Hessian in the time-dependent density functional theory (TDDFT) that extends our previous work [J. Liu and W. Z. Liang, J. Chem. Phys. 135, 014113 (2011)] on the analytical Hessian in TDDFT within Tamm-Dancoff approximation (TDA) to full TDDFT. In contrast to TDA-TDDFT, an appreciable advantage of full TDDFT is that it maintains the oscillator strength sum rule, and therefore yields more precise results for the oscillator strength and other related physical quantities. For the excited-state harmonic vibrational frequency calculation, however, full TDDFT does not seem to be advantageous since the numerical tests demonstrate that the accuracy of TDDFT with and without TDA are comparable to each other. As a common practice, the computed harmonic vibrational frequencies are scaled by a suitable scale factor to yield good agreement with the experimental fundamental frequencies. Here we apply both the optimized ground-state and excited-state scale factors to scale the calculated excited-state harmonic frequencies and find that the scaling decreases the root-mean-square errors. The optimized scale factors derived from the excited-state calculations are slightly smaller than those from the ground-state calculations.
Sun, Haitao; Zhang, Shian; Zhong, Cheng; Sun, Zhenrong
2016-03-15
Excited states of various DNA base dimers and tetramers including Watson-Crick H-bonding and stacking interactions have been investigated by time-dependent density functional theory using nonempirically tuned range-separated exchange (RSE) functionals. Significant improvements are found in the prediction of excitation energies and oscillator strengths, with results comparable to those of high-level coupled-cluster (CC) models (RI-CC2 and EOM-CCSD(T)). The optimally-tuned RSE functional significantly outperforms its non-tuned (default) version and widely-used B3LYP functional. Compared to those high-level CC benchmarks, the large mean absolute deviations of conventional functionals can be attributed to their inappropriate amount of exact exchange and large delocalization errors which can be greatly eliminated by tuning approach. Furthermore, the impacts of H-bonding and π-stacking interactions in various DNA dimers and tetramers are analyzed through peak shift of simulated absorption spectra as well as corresponding change of absorption intensity. The result indicates the stacking interaction in DNA tetramers mainly contributes to the hypochromicity effect. The present work provides an efficient theoretical tool for accurate prediction of optical properties and excited states of nucleobase and other biological systems. © 2015 Wiley Periodicals, Inc. PMID:26666212
Fabrication of Al-W Functionally Graded Impact Material via Vacuum Hot-Pressing Sintering Method
Dense graded material as a type of functionally graded material (FGM) changes its wave impedance gradually along the thickness direction. In this investigation, Al-W functionally graded material was fabricated via vacuum hot-pressing sintering method (VHPS). The results showed that densified Al-W composite was fabricated at 550°C-300MPa-120min which the relative density was higher than 98.5% without intermetallic compounds. The density graded material of Al-W FGM was attained at the optimized parameters which the component of Al was from 10% to 100%. The micro structure of Al-W FGM composite indicated that W particles in single-layer composite were distributed homogeneously. The density of each layer in Al-W FGM composite was consistent with the design value.
Activation of thin natOs targets, electrodeposited on Ni backings, was investigated for the first time in stacked foil irradiations with 65 MeV and 34 MeV proton beams. Assessments of the produced radionuclides by high resolution gamma-ray spectroscopy yielded excitation functions for formation of 184, 185, 186m,m+g, 187m+g, 188m+g, 189m2+m1+g, 190m2,m1+g, 192m1+gIr and 185cum, 191m+gOs, 183m+gRe. Where available comparisons with the reaction cross sections obtained in 2 earlier studies on enriched 192Os were made. Reduced uncertainty on cross sections is obtained by simultaneous remeasurement of the 27Al(p,x)22,24Na, natNi(p,x)57Ni and natTi(p,x)48V monitor reactions over wide relevant energy ranges. Confirmation of monitoring took place by assessment of excitation functions of 61Cu, 56Ni, 55,56,57,58Co and 52Mn induced in the Ni backings and comparison with a recent compilation for most of these radionuclides. Contributing reactions and overall cross sections are discussed and were evaluated in comparison with the results of the theoretical code TALYS 1.6 (values from the on-line library TENDL-2013)
Buganov, O. V.; Zamkovets, A. D.; Ponyavina, A. N.; Tikhomirov, S. A.; Baran, L. V.
2011-11-01
Differential transient absorption spectra have been studied for planar densely packed Ag/Na3AlF6 nanostructures under ultrashort laser pulse excitation. The nanostructures were fabricated by sequential thermal evaporation of cryolite (Na3AlF6) and silver in vacuo onto glass and quartz substrates. A nonmonotonic variation in relaxation times of induced changes in a surface plasmon resonance band was observed with an increase in the metal surface density that resulted in nanoparticle size growth and structural modification of the densely packed layer. The tendency of the relaxation times to vary nonmonotonically is explained by both features of intrinsic size effects and electron-tunneling processes in plasmonic densely packed nanostructures of various topologies.
Differential transient absorption spectra have been studied for planar densely packed Ag/Na3AlF6 nanostructures under ultrashort laser pulse excitation. The nanostructures were fabricated by sequential thermal evaporation of cryolite (Na3AlF6) and silver in vacuo onto glass and quartz substrates. A nonmonotonic variation in relaxation times of induced changes in a surface plasmon resonance band was observed with an increase in the metal surface density that resulted in nanoparticle size growth and structural modification of the densely packed layer. The tendency of the relaxation times to vary nonmonotonically is explained by both features of intrinsic size effects and electron-tunneling processes in plasmonic densely packed nanostructures of various topologies. (authors)
Density functional theory study of neutral AlSn(n = 2–9) clusters
This paper investigates the geometrical structures and relative stabilities of neutral AlSn(n = 2–9) using the density functional theory. Structural optimisation and frequency analysis are performed at the B3LYP/6–311G(d) level. The ground state structures of the AlSn show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlSn clusters. The structures of pure Sn are fundamentally changed due to the doping of the Al atom. The fragmentation energies and the second-order energy differences are calculated and discussed. Among neutral AlSn(n = 2–9) clusters, AIS4 and AlS6 are the most stable. (atomic and molecular physics)
Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro
2015-12-01
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)
2015-12-14
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.
We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases
Coccia, Emanuele; Guidoni, Leonardo
2014-01-01
In this letter we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) {\\AA}, larger than the values obtained by DFT (PBE, B3LYP and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu+-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu+-like state for the VMC structure (VMC/MBGFT) provide excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.
Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO2, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators
Gerosa, Matteo [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Di Valentin, Cristiana; Pacchioni, Gianfranco [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milan (Italy); Bottani, Carlo Enrico, E-mail: carlo.bottani@polimi.it [Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano (Italy); Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano (Italy); Onida, Giovanni [Dipartimento di Fisica dell’ Universita’ degli Studi di Milano and European Theoretical Spectroscopy Facility (ETSF), Via Celoria 16, 20133 Milan (Italy)
2015-09-21
We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO{sub 2}, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determinant for properly capturing the hole localization, this problem constitutes a prototypical benchmark for the accuracy of the method, allowing one to assess to what extent self-interaction effects are avoided. We obtain good results in terms of description of the charge localization and structural distortion around the Al center, improving with respect to the more popular B3LYP hybrid-functional approach. We also discuss the accuracy of computed hyperfine parameters, by comparison with previous calculations based on other self-interaction-free methods, as well as experimental values. We discuss and rationalize the limitations of our approach in computing defect-related excitation energies in low-dielectric-constant insulators.
Arai, Takanori; Timmerman, Dolf; Wakamatsu, Ryuta; Lee, Dong-gun; Koizumi, Atsushi; Fujiwara, Yasufumi, E-mail: fujiwara@mat.eng.osaka-u.ac.jp
2015-02-15
We have grown Eu-doped GaN (GaN:Eu)/AlGaN multiple quantum well (MQW:Eu) structures by organometallic vapor phase epitaxy and investigated their Eu luminescence properties. The MQW:Eu structures exhibited enhancement of Eu photoluminescence (PL) intensity with an integrated intensity which was three times higher than that of conventional GaN:Eu structures. PL and time-resolved PL measurements suggest that this enhancement is due to the improvement of the excitation efficiency of Eu ions in the MQW:Eu structure. Following these results, we have successfully fabricated a light-emitting diode based on the MQW:Eu structures, which demonstrated an improved output power efficiency of red light. - Highlights: • Eu doped GaN quantum well structures were grown by OMVPE. • The luminescence properties of these structures were studied. • Both electrical and optical excitations of Eu ions are possible. • Both excitation methods show an increased efficiency. • The mechanism behind the increased efficiency is discussed.
We have grown Eu-doped GaN (GaN:Eu)/AlGaN multiple quantum well (MQW:Eu) structures by organometallic vapor phase epitaxy and investigated their Eu luminescence properties. The MQW:Eu structures exhibited enhancement of Eu photoluminescence (PL) intensity with an integrated intensity which was three times higher than that of conventional GaN:Eu structures. PL and time-resolved PL measurements suggest that this enhancement is due to the improvement of the excitation efficiency of Eu ions in the MQW:Eu structure. Following these results, we have successfully fabricated a light-emitting diode based on the MQW:Eu structures, which demonstrated an improved output power efficiency of red light. - Highlights: • Eu doped GaN quantum well structures were grown by OMVPE. • The luminescence properties of these structures were studied. • Both electrical and optical excitations of Eu ions are possible. • Both excitation methods show an increased efficiency. • The mechanism behind the increased efficiency is discussed
Pre-equilibrium analysis of the excitation functions of (α, xn) reactions up to 50 MeV
Stacked foil activation technique has been employed for the investigation of alpha particle induced reactions in the target element indium up to 50 MeV. Four excitation functions for the (α, xn) type of reactions were studied using high resolution Ge(Li) gamma ray spectroscopy. Three new energy point cross sections were measured for the first time. A comparison with pre-equilibrium hybrid model and the more recent index model has been made using the initial exciton number n0 = 4(4p0h). In general the shapes of the excitation functions were rather fairly reproduced with both the models. However, hybrid model gives better agreement than index model in the high energy region. (author). 24 refs., 3 figs., 1 tab
Excitation functions for (d,x) reactions on (133)Cs up to Ed=40MeV.
Tárkányi, F; Ditrói, F; Takács, S; Hermanne, A; Baba, M; Ignatyuk, A V
2016-04-01
In the frame of a systematic study of excitation functions of deuteron induced reactions the excitation functions of the (133)Cs(d,x)(133m,133mg,131mg)Ba,(134,)(132)Cs and (12)(9m)Xe nuclear reactions were measured up to 40MeV deuteron energies by using the stacked foil irradiation technique and γ-ray spectroscopy of activated samples. The results were compared with calculations performed with the theoretical nuclear reaction codes ALICE-IPPE-D, EMPIRE II-D and TALYS calculation listed in the TENDL-2014 library. A moderate agreement was obtained. Based on the integral yields deduced from our measured cross sections, production of (131)Cs via the (133)Cs(d,4n)(131)Ba→(131)Cs reaction and (133)Ba via (133)Cs(d,2n) reactions is discussed in comparison with other charged particle production routes. PMID:26773822
Lörinčík, Jan; Šroubek, Zdeněk; Aumayr, H.; Winter, H. P.
2001-01-01
Roč. 54, č. 5 (2001), s. 633-639. ISSN 0295-5075 R&D Projects: GA AV ČR IAA1067801 Institutional research plan: CEZ:AV0Z4040901 Keywords : ion scattering from surfaces * Doppler-mediated formation * Al(111) Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.304, year: 2001
The program TXRES can be used to calculate the intensity at points on a triple-axis spectrometer scan by evaluating a convolution integral to determine the sharp excitation spectrum with no intrinsic broadening. Having described the program, subroutines called in the program, the use of the program, input date, output, availability, storage, and CPU time taken, are explained. (U.K.)
An extension of the Local-Scale Transformation Method (LSTM) by inclusion of N scalar functions is suggested. An application of LSTM to the Hartree-Fock theory is considered. By means of the suggested approach an investigation of the 'breathing' monopole excitation mode within the Adiabatic limit of the Time-Dependent Hartree-Fock Theory (ATDHF) is carried out. Numeric results in a particular case of pure scale transformation using the Skyrme forces for the nucleus 16O are obtained
Excitation Functions of Fusion and Fission for 32S+170Er at Energies Near and Below Coulomb Barrier
BAO; Peng-fei; LIN; Cheng-jian; YANG; Feng; JIA; Hui-ming; XU; Xin-xing; YANG; Lei; SUN; Li-jie; MA; Nan-ru; ZHANG; Huan-qiao; LIU; Zu-hua
2013-01-01
Excitation functions of fusion evaporation residue(ER)and fission for 32S+170Er system at near barrier energy region were measured,respectively.With the comparison to the calculations of coupledchannels effects,it is accessible to investigate the impacts on the fusion and fission processes of target deformation and the dependence on the entrance-channel.The experiment was performed at Beijing HI-13 Tandem Accelerator.Fission and fusion evaporation
Oliveira, Micael J. T.; Medeiros, Paulo V. C.; Sousa, José R. F.; Nogueira, Fernando; Gueorguiev, Gueorgui K.
2013-01-01
Systematic study of the optical and magnetic excitations of twelve MSi$_{12}$ and four MSi$_{10}$ transition metal encapsulating Si cages has been carried out by employing real time time-dependent density functional theory. Criteria for the choice of transition metals (M) are clusters' stability, synthesizability, and diversity. It was found that both the optical absorption and the spin-susceptibility spectra are mainly determined by, in decreasing order of importance: 1) the cage shape, 2) t...
Variation of Excited-State Dynamics in Trifluoromethyl Functionalized C60 Fullerenes
Park, Jaehong; Ramirez, Jessica J.; Clikeman, Tyler T.; Larson, Bryon W.; Boltalina, Olga V.; Strauss, Steven H.; Rumbles, Garry
2016-09-07
We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1--T1 intersystem crossing quantum yield (..phi..ISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1--S0 relaxation mechanism and negligible ..phi..ISC, therefore decreasing the average excited-state lifetime (..tau..avg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (..tau..avg approx. 17 us and 54 us for C60/4-1 and C60/6-2, respectively, whereas ..tau..avg approx. 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited- state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.
Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.
Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry
2016-08-17
We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1 → T1 intersystem crossing quantum yield (ΦISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1 → S0 relaxation mechanism and negligible ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited-state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene. PMID:27485768
Rashid M.H.
2011-10-01
Full Text Available Excitation functions for sixteen evaporation residues produced in the interaction of 20Ne with 165Ho have been measured in the projectile energy range ≈88-164 MeV, using catcher foil activation technique followed by gamma-ray spectrometry. It has been found in general that the excitation functions of evaporation residues produced via xn/pxn channels satisfactorily reproduced with the statistical model code PACE-2 after subtraction of precursor decay contribution. The significant enhancement in the measured excitation functions for the residues produced in alpha emission channels over the PACE-2 predictions has been observed. These alpha emission channels are attributed to incomplete fusion reaction process. The results indicate the occurrence of incomplete fusion involving break-up of projectile 20Ne into 4He + 16O and /or 8Be + 12C followed by fusion of one of the fragments with target nucleus 165Ho. The analysis of the present data suggest that probability of incomplete fusion increases with projectile energy. The ICF fraction FICF also increases with increasing mass-asymmetry of the entrance channel.
In a previous study of projectile Rydberg state excitations in the collisions Be+, Mg+-He at 10-75 keV it was found, for a fixed value of the principal quantum number n, that the ratio of the s, p, and d level cross sections was close to 1:3:5, whereas the f and g level cross sections drop to approximately the same value as for s levels. Blaney and Berry (1976) found essentially the same increase in cross section for electron transfer into excited Li I states in the Li+-H2 collision. In contrast to this behavior, beam-foil excitations oscillate as a function of the orbital angular momentum quantum number with maxima at odd values of l (p, f,...) and minima at even l (s, d, g,...). Since no model is available to describe these features, the measurements have been extended to other systems to test their general validity. A large conjugated molecule (benzene) was chosen as target gas in one experiment to bridge the gap between ion-atom and ion-foil excitations. The data presented here have all been obtained by optical spectrometry. A quasi molecular approach is used to explain the results. (Auth.)
NiAl(110)/Cr(110) interface: A density functional theory study
Liu, W.; Li, J. C.; Zheng, W. T.; Jiang, Q.
2006-05-01
The optimal geometries, thermodynamic properties, and electronic structures of NiAl(110)/Cr(110) interface are studied using a first-principle density functional plane-wave ultrasoft pseudopotential method. Surface energies of different NiAl surfaces are compared with those obtained based on the classical broken-bond rule. Simulation results indicate that the structure of Ni and Al placed in the hollow sites of Cr atoms at the interface is more thermodynamically stable, and the NiCr bonding is dominated by 3d electrons of Ni and Cr. It is found that NiAl(110)/Cr(110) alloying could lower brittleness of NiAl compounds. With simulated values of adhesion work and interface energy for NiAl(110)/Cr(110) system, its mechanical and thermodynamic properties are also discussed.
Formation of Sm2+ ions in femtosecond laser excited Al2O3 - SiO2 glasses
Al2O3 - SiO2 glasses doped with Sm3+ ions were irradiated with an 800 nm wavelength femtosecond laser pulse and the formation of Sm2+ ions was investigated. The Sm3+ ions were reduced to Sm2+ within a few minutes of laser irradiation. Electron spin resonance spectra indicated that the hole was trapped in non-bridging oxygen bound to Al3+, while the electron was captured in the Sm3+, leading to the Sm2+ formation. The thermal stability of the photoinduced Sm2+ ions was also investigated by fluorescence spectroscopy. The Sm2+ ions were converted to Sm3+ ions by heating the glasses in air at 300- 400 deg. C
Argento, D.; Reedy, R. C.; Stone, J. O.
2012-12-01
Cosmogenic nuclides have been used to develop a set of tools critical to the quantification of a wide range of geomorphic and climatic processes and events (Dunai 2010). Having reliable absolute measurement methods has had great impact on research constraining ice age extents as well as providing important climatic data via well constrained erosion rates, etc. Continuing to improve CN methods is critical for these sciences. While significant progress has been made in the last two decades to reduce uncertainties (Dunai 2010; Gosse & Phillips 2001), numerous aspects still need to be refined in order to achieve the analytic resolution desired by glaciologists and geomorphologists. In order to investigate the finer details of the radiation responsible for cosmogenic nuclide production, we have developed a physics based model which models the radiation cascade of primary and secondary cosmic-rays through the atmosphere. In this study, a Monte Carlo method radiation transport code, MCNPX, is used to model the galactic cosmic-ray (GCR) radiation impinging on the upper atmosphere. Beginning with a spectrum of high energy protons and alpha particles at the top of the atmosphere, the code tracks the primary and resulting secondary particles through a model of the Earth's atmosphere and into the lithosphere. Folding the neutron and proton flux results with energy dependent cross sections for nuclide production provides production rates for key cosmogenic nuclides (Argento et al. 2012, in press; Reedy 2012, in press). Our initial study for high latitude shows that nuclides scale at different rates for each nuclide (Argento 2012, in press). Furthermore, the attenuation length for each of these nuclide production rates increases with altitude, and again, they increase at different rates. This has the consequence of changing the production rate ratio as a function of altitude. The earth's geomagnetic field differentially filters low energy cosmic-rays by deflecting them away
Heiker, Andrea; Kutterer, Hansjörg
2010-05-01
The Earth rotation variability is redundantly described by the combination of Earth rotation parameters (polar motion and length of day), geophysical excitation functions and second degree gravity field coefficients. There exist some publications regarding the comparison of the Earth rotation parameters and excitation functions. However, most authors do not make use of the redundancy. In addition, existing covariances between the input parameters are not considered. As shown in previous publications we use the redundancy for the independent mutual validation of the Earth rotation parameters, excitation functions and second degree gravity field coefficients based on an extended Gauss-Markov model and least-squares adjustment. The work regarding the mutual validation is performed within the project P9 "Combined analysis and validation of Earth rotation models and observations" of the research Unit FOR 584 ("Earth rotation and global dynamic processes") which is funded by the German Research Unit (DFG); see also abstract "Combined Analysis and Validation of Earth Rotation Models and Observations". The adjustment model is determined at first by the joint functional relations between the parameters and second by the stochastic model of the input data. A variance-covariance component estimation is included in the adjustment model. The functional model is based on the linearized Euler-Liouville equation. The construction of an appropriate stochastic model is prevented in practice by insufficient knowledge on variances and covariances. However, some numerical results derived from arbitrarily chosen stochastic models indicate that the stochastic model may be crucial for a correct estimation. The missing information is approximated by analyzing the input data. Synthetic variance-covariance matrices are constructed by considering empirical auto- and cross-correlation functions. The influence of neglected covariances is quantified and discussed by comparing the results derived
Mikhailov, Ivan A.; Tafur, Sergio; Masunov, Artëm E.
2008-01-01
The effect of static and dynamic electron correlation on the nature of excited states and state-to-state transition dipole moments is studied with a multideterminant wave function approach on the example of all-trans linear polyenes ( C4H6 , C6H8 , and C8H10 ). Symmetry-forbidden singlet nAg states were found to separate into three groups: purely single, mostly single, and mostly double excitations. The excited-state absorption spectrum is dominated by two bright transitions: 1Bu-2Ag and 1Bu-mAg , where mAg is the state, corresponding to two-electron excitation from the highest occupied to lowest unoccupied molecular orbital. The richness of the excited-state absorption spectra and strong mixing of the doubly excited determinants into lower- nAg states, reported previously at the complete active space self-consistent field level of theory, were found to be an artifact of the smaller active space, limited to π orbitals. When dynamic σ-π correlation is taken into account, single- and double-excited states become relatively well separated at least at the equilibrium geometry of the ground state. This electronic structure is closely reproduced within time-dependent density-functional theory (TD DFT), where double excitations appear in a second-order coupled electronic oscillator formalism and do not mix with the single excitations obtained within the linear response. An extension of TD DFT is proposed, where the Tamm-Dancoff approximation (TDA) is invoked after the linear response equations are solved (a posteriori TDA). The numerical performance of this extension is validated against multideterminant-wave-function and quadratic-response TD DFT results. It is recommended for use with a sum-over-states approach to predict the nonlinear optical properties of conjugated molecules.
van Faassen, M.; de Boeij, PL
2004-01-01
In this article we explain how the existing linear response theory of time-dependent density-functional theory can be extended to. obtain excitation.,energies in the framework of time-dependent current-density-functional theory. We use the Vignale-Kohn current-functional [G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996)] which has proven to be successful for describing ultranonlocal exchange-correlation effects in the case of the axial polarizability of molecular chains [M. van Faasse...
In this paper, a recently developed multi-functional piezoceramic-based device, named the smart aggregate, is used for the health monitoring of concrete columns subjected to shake table excitations. Two circular reinforced concrete columns instrumented with smart aggregates were fabricated and tested with a recorded seismic excitation at the structural laboratory at the University of Nevada—Reno. In the tests, the smart aggregates were used to perform multiple monitoring functions that included dynamic seismic response detection, structural health monitoring and white noise response detection. In the proposed health monitoring approach, a damage index was developed on the basis of the comparison of the transfer function with the baseline function obtained in the healthy state. A sensor-history damage index matrix is developed to monitor the damage evolution process. Experimental results showed that the acceleration level can be evaluated from the amplitude of the dynamic seismic response; the damage statuses at different locations were evaluated using a damage index matrix; the first modal frequency obtained from the white noise response decreased with increase of the damage severity. The proposed multi-functional smart aggregates have great potential for use in the structural health monitoring of large-scale concrete structures
Investigating the contribution of VAPB/ALS8 loss of function in amyotrophic lateral sclerosis.
Kabashi, Edor; El Oussini, Hajer; Bercier, Valérie; Gros-Louis, François; Valdmanis, Paul N; McDearmid, Jonathan; Mejier, Inge A; Dion, Patrick A; Dupre, Nicolas; Hollinger, David; Sinniger, Jérome; Dirrig-Grosch, Sylvie; Camu, William; Meininger, Vincent; Loeffler, Jean-Philippe; René, Frédérique; Drapeau, Pierre; Rouleau, Guy A; Dupuis, Luc
2013-06-15
The mutations P56S and T46I in the gene encoding vesicle-associated membrane protein-associated protein B/C (VAPB) cause ALS8, a familial form of amyotrophic lateral sclerosis (ALS). Overexpression of mutant forms of VAPB leads to cytosolic aggregates, suggesting a gain of function of the mutant protein. However, recent work suggested that the loss of VAPB function could be the major mechanism leading to ALS8. Here, we used multiple genetic and experimental approaches to study whether VAPB loss of function might be sufficient to trigger motor neuron degeneration. In order to identify additional ALS-associated VAPB mutations, we screened the entire VAPB gene in a cohort of ALS patients and detected two mutations (A145V and S160Δ). To directly address the contribution of VAPB loss of function in ALS, we generated zebrafish and mouse models with either a decreased or a complete loss of Vapb expression. Vapb knockdown in zebrafish led to swimming deficits. Mice knocked-out for Vapb showed mild motor deficits after 18 months of age yet had innervated neuromuscular junctions (NMJs). Importantly, overexpression of VAPB mutations were unable to rescue the motor deficit caused by Vapb knockdown in zebrafish and failed to cause a toxic gain-of-function defect on their own. Thus, Vapb loss of function weakens the motor system of vertebrate animal models but is on its own unable to lead to a complete ALS phenotype. Our findings are consistent with the notion that VAPB mutations constitute a risk factor for motor neuron disease through a loss of VAPB function. PMID:23446633
Hole trapping at Al impurities in silica: A challenge for density functional theories
Lægsgaard, Jesper; Stokbro, Kurt
2001-01-01
The atomic geometry and electronic structure around a neutral substitutional Al impurity in silica is investigated using either the unrestricted Hartree-Fock (UHF) approximation, or Beckes three-parameter hybrid functional (B3LYP). It is found that the B3LYP functional fails to describe the...
Alonzo, Carlo Amadeo; Karaliota, Sevasti; Pouli, Dimitra; Liu, Zhiyi; Karalis, Katia P.; Georgakoudi, Irene
2016-01-01
Current methods for evaluating adipose tissue function are destructive or have low spatial resolution. These limit our ability to assess dynamic changes and heterogeneous responses that occur in healthy or diseased subjects, or during treatment. Here, we demonstrate that intrinsic two-photon excited fluorescence enables functional imaging of adipocyte metabolism with subcellular resolution. Steady-state and time-resolved fluorescence from intracellular metabolic co-factors and lipid droplets can distinguish the functional states of excised white, brown, and cold-induced beige fat. Similar optical changes are identified when white and brown fat are assessed in vivo. Therefore, these studies establish the potential of non-invasive, high resolution, endogenous contrast, two-photon imaging to identify distinct adipose tissue types, monitor their functional state, and characterize heterogeneity of induced responses. PMID:27491409
Zhu, Laipan; Liu, Yu; Huang, Wei; Qin, Xudong; Li, Yuan; Wu, Qing; Chen, Yonghai
2016-12-01
The spin diffusion and drift at different excitation wavelengths and different temperatures have been studied in undoped InGaAs/AlGaAs multiple quantum well (MQW). The spin polarization was created by optical spin orientation using circularly polarized light, and the reciprocal spin Hall effect was employed to measure the spin polarization current. We measured the ratio of the spin diffusion coefficient to the mobility of spin-polarized carriers. From the wavelength dependence of the ratio, we found that the spin diffusion and drift of holes became as important as electrons in this undoped MQW, and the ratio for light holes was much smaller than that for heavy holes at room temperature. From the temperature dependence of the ratio, the correction factors for the common Einstein relationship for spin-polarized electrons and heavy holes were firstly obtained to be 93 and 286, respectively. PMID:26744148
Density functional theory and evolution algorithm calculations of elastic properties of AlON
Different models for aluminum oxynitride (AlON) were calculated using density functional theory and optimized using an evolutionary algorithm. Evolutionary algorithm and density functional theory (DFT) calculations starting from several models of AlON with different Al or O vacancy locations and different positions for the N atoms relative to the vacancy were carried out. The results show that the constant anion model [McCauley et al., J. Eur. Ceram. Soc. 29(2), 223 (2009)] with a random distribution of N atoms not adjacent to the Al vacancy has the lowest energy configuration. The lowest energy structure is in a reasonable agreement with experimental X-ray diffraction spectra. The optimized structure of a 55 atom unit cell was used to construct 220 and 440 atom models for simulation cells using DFT with a Gaussian basis set. Cubic elastic constant predictions were found to approach the experimentally determined AlON single crystal elastic constants as the model size increased from 55 to 440 atoms. The pressure dependence of the elastic constants found from simulated stress-strain relations were in overall agreement with experimental measurements of polycrystalline and single crystal AlON. Calculated IR intensity and Raman spectra are compared with available experimental data
Advisory function of the Tales of the Prophets (Qiṣaṣ al-anbiyāʾ)
Helewa, Sami
2012-01-01
This thesis examines the advisory function of the tales of three prophets (Joseph, David and Solomon) in al-Ṭabarī’s (d. 923/310 AH) History and al-Thaʿlabī’s (d. 1025/416) Tales of the Prophets within their religio-political contexts in Baghdād and Nīshāpūr respectively. The hypothesis is that by reading the tales through the prism of Islamic advice literature, in particular the works of Ibn al-Muqaffaʿ (d. 757 / 139) and Kay Kāʾūs (d. 1084 /476), one sees how these stories co...
Modeling Spin Fluctuations and Magnetic Excitations from Time-Dependent Density Functional Theory
Gorni, Tommaso; Timrov, Iurii; Dal Corso, Andrea; Baroni, Stefano
Harnessing spin fluctuations and magnetic excitations in materials is key in many fields of technology, spanning from memory devices to information transfer and processing, to name but a few. A proper understanding of the interplay between collective and single-particle spin excitations is still lacking, and it is expected that first-principle simulations based on TDDFT may shed light on this interplay, as well as on the role of important effects such as relativistic ones and related magnetic anisotropies. All the numerical approaches proposed so far to tackle this problem are based on the computationally demanding solution of the Sternheimer equations for the response orbitals or the even more demanding solution of coupled Dyson equations for the spin and charge susceptibilities. The Liouville-Lanczos approach to TDDFT has already proven to be a valuable alternative, the most striking of its features being the avoidance of sums over unoccupied single-particle states and the frequency-independence of the main numerical bottleneck. In this work we present an extension of this methodology to magnetic systems and its implementation in the Quantum ESPRESSO distribution, together with a few preliminary results on the magnon dispersions in bulk Fe.
Franck, Odile
2013-01-01
A generalized adiabatic connection for ensembles (GACE) is presented. In contrast to the traditional adiabatic connection formulation, both ensemble weights and interaction strength can vary along a GACE path while the ensemble density is held fixed. The theory is presented for non-degenerate two-state ensembles but it can in principle be extended to any ensemble of fractionally occupied excited states. Within such a formalism an exact expression for the ensemble exchange-correlation density-functional energy, in terms of the conventional ground-state exchange-correlation energy, is obtained by integration over the ensemble weight. Stringent constraints on the functional are thus obtained when expanding the ensemble exchange-correlation energy through second order in the ensemble weight. For illustration purposes, the analytical derivation of the GACE is presented for the H2 model system in a minimal basis, leading thus to a simple density-functional approximation to the ensemble exchange-correlation energy. ...
Guan, Jingang; Wang, Fan; Ziegler, Tom; Cox, Hazel
2006-07-01
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O2 are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupied molecular orbital energy (-ɛHOMO) is compared with the energy difference ionization potential for five exchange correlation functionals consisting of the local density approximation (LDAxc), gradient corrected Becke exchange plus Perdew correlation (B88X+P86C), gradient regulated asymptotic correction (GRAC), statistical average of orbital potentials (SAOP), and van Leeuwen and Baerends asymptotically correct potential (LB94). The potential energy curves calculated using TDDFT with the TDA at internuclear distances from 1.0to1.8Å are divided into three groups according to the electron configurations. The 1πu41πg2 electron configuration gives rise to the XΣg-3, aΔg1, and bΣg +1 states; the 1πu31πg3 electron configuration gives rise to the cΣu -1, CΔu3, and AΣu +3 states; and the BΣu -3, AΔu1, and fΣu +1 states are determined by the mixing of two or more electron configurations. The excitation spectrum of the oxygen molecule, calculated with the aforementioned exchange correlation functionals, shows that the results are quite sensitive to the choice of functional. The LDAxc and the B88X+P86C functionals produce similar spectroscopic patterns with a single strongly absorbing band positioned at 19.82 and 19.72eV, respectively, while the asymptotically corrected exchange correlation functionals of the SAOP and the LB94 varieties yield similar excitation spectra where the computed strongly absorbing band is located at 16.09 and 16.42eV, respectively. However, all of the exchange correlation functionals yield only one strongly absorbing band (oscillator strength greater than 0.1) in the energy interval of 0-20eV, which is assigned to a XΣg -3 to Σu-3 transition. Furthermore, the oxygen
Veis, Libor; Neese, Frank; Legeza, Örs; Pittner, Jiří
2016-01-01
We present an alternative method for accurate treatment of strongly correlated systems which combines the coupled cluster (CC) theory with the density matrix renormalization group method (DMRG). The connection is done in the spirit of the tailored CC method [T. Kinoshita, O. Hino, and R. J. Bartlett, \\textit{J. Chem. Phys.} {\\bf 123} (2005) 074106]. In the first step, the configuration interaction (CI) coefficients corresponding to single and double excitations within the DMRG active space are computed by contraction of the matrix product state (MPS) matrices. These coefficients are subsequently transformed into CC amplitudes. In the second step, the CC amplitudes are used to define a "tailored" single reference CCSD wavefunction. As a result, the DMRG method is responsible for the proper description of non-dynamic correlation, whereas the dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference model systems like N$_2$ ...
Marsusi, F; Drummond, N D
2011-01-01
We have computed the absorption and emission energies and hence Stokes shifts of small diamondoids as a function of size using different theoretical approaches, including density functional theory and quantum Monte Carlo (QMC) calculations. The absorption spectra of these molecules were also investigated by time-dependent density functional theory (TD-DFT) and compared with experiment. We have analyzed the structural distortion and formation of a self-trapped exciton in the excited state, and we have studied the effects of these on the Stokes shift as a function of size. Compared to recent experiments, QMC overestimates the excitation energies by about 0.8(1) eV on average. Benefiting from a cancellation of errors, the optical gaps obtained in DFT calculations with the B3LYP functional are in better agreement with experiment. It is also shown that TD-B3LYP calculations can reproduce most of the features found in the experimental spectra. According to our calculations, the structures of diamondoids in the exci...
Group-II acceptors in wurtzite AlN: A screened hybrid density functional study
Szabo, Aron; Tien Son, Ngyen; Janzén, Erik; Gali, Adam
2010-01-01
We systematically studied the group-II acceptors in wurtzite AlN by screened hybrid density functional calculations. We show that the shallowest isolated group-II substitutional defect is Mg, while codoping of Mg and O may yield even shallower acceptor level. Original Publication:Aron Szabo, Ngyen Tien Son, Erik Janzén and Adam Gali, Group-II acceptors in wurtzite AlN: A screened hybrid density functional study, 2010, APPLIED PHYSICS LETTERS, (96), 19, 192110.http://dx.doi.org/10.1063/1.3...
Peripheral monocytes are functionally altered and invade the CNS in ALS patients.
Zondler, Lisa; Müller, Kathrin; Khalaji, Samira; Bliederhäuser, Corinna; Ruf, Wolfgang P; Grozdanov, Veselin; Thiemann, Meinolf; Fundel-Clemes, Katrin; Freischmidt, Axel; Holzmann, Karlheinz; Strobel, Benjamin; Weydt, Patrick; Witting, Anke; Thal, Dietmar R; Helferich, Anika M; Hengerer, Bastian; Gottschalk, Kay-Eberhard; Hill, Oliver; Kluge, Michael; Ludolph, Albert C; Danzer, Karin M; Weishaupt, Jochen H
2016-09-01
Amyotrophic lateral sclerosis (ALS) is a devastating progressive neurodegenerative disease affecting primarily the upper and lower motor neurons. A common feature of all ALS cases is a well-characterized neuroinflammatory reaction within the central nervous system (CNS). However, much less is known about the role of the peripheral immune system and its interplay with CNS resident immune cells in motor neuron degeneration. Here, we characterized peripheral monocytes in both temporal and spatial dimensions of ALS pathogenesis. We found the circulating monocytes to be deregulated in ALS regarding subtype constitution, function and gene expression. Moreover, we show that CNS infiltration of peripheral monocytes correlates with improved motor neuron survival in a genetic ALS mouse model. Furthermore, application of human immunoglobulins or fusion proteins containing only the human Fc, but not the Fab antibody fragment, increased CNS invasion of peripheral monocytes and delayed the disease onset. Our results underline the importance of peripheral monocytes in ALS pathogenesis and are in agreement with a protective role of monocytes in the early phase of the disease. The possibility to boost this beneficial function of peripheral monocytes by application of human immunoglobulins should be evaluated in clinical trials. PMID:26910103
Three variations on the Dunham series expansion function of the potential of a diatomic molecule are compared. The differences among these expansions lie in the choice of the expansion variable, lambda. The functional form of these variables are lambda/sub s/ = l-r/sub e//r for the Simon-Parr-Finlan version, lambda/sub T/ - 1-(r/sub e//r)/sup p/ for that of Thakkar, and lambda/sub H/ = 1-exp(-rho(r/r/sub e/-1) for that of Huffaker. A wide selection of molecular systems are examined. It is found that, for potentials in excess of thirty kcal/mole, the Huffaker expansion provides the best description of the three, extrapolating at large internuclear separation to a value within 10% of the true dissociation energy. For potentials that result from the interaction of excited states, all series expansions show poor behavior away from the equilibrium internuclear separation of the molecule. The series representation of the potentials of weakly bound molecules are examined in more detail. The ground states of BeAr+, HeNe+, NaAr, and Ar2 and the excited states of HeNe+, NaNe, and NaAr are best described by the Thakkar expansion. Finally, the observation of laser-assisted excitive Penning ionization in a flowing afterglow is reported. The reaction Ar(3P2) + Ca + h nu → Ar + Ca+(5p 2P/sub J/) + e- occurs when the photon energy, h nu, is approximately equal to the energy difference between the metastable argon and one of the fine structure levels of the ion's doublet. By monitoring the cascade fluorescence of the above reaction and comparing it to the flourescence from the field-free process Ar(3P2) + Ca → Ar + Ca+(4p 2P/sub J/) + e- a surprisingly large cross section of 6.7 x 103 A2 is estimated
With the view to study complete and incomplete fusion in heavy ion induced reactions, experiments have been carried out for measuring excitation functions for several reactions in the system 16O+169Tm at energies near the Coulomb barrier to well above it, using an activation technique. The measured excitation functions have been compared with those calculated theoretically using three different computer codes viz., ALICE-91, CASCADE and PACE2. The enhancement of experimentally measured cross sections for alpha emission channels over their theoretical prediction has been attributed to the fact that these residues are formed not only by complete fusion but also through incomplete fusion. In order to separate out the relative contributions of complete and incomplete fusion, the recoil range distributions of eight residues produced in the interaction of 16O with 169Tm at ≅87 MeV have been measured. The recoil range distributions indicate significant contributions from incomplete fusion at ≅87 MeV for some of the channels
With the motivation of studying complete and incomplete fusion reactions in a 12C+59Co projectile target system, the excitation functions for (C, p3n), (C, 2p2n), (C, αn), (C, α2n), (C, αp3n) and (C, 2α2n) reactions have been measured up to 80 MeV. The well-known activation technique followed by offline high purity Ge γ-ray spectroscopy was used. The measured experimental values were compared with the statistical model calculations by using the ALICE-91 and CASCADE codes. For the calculations obtained by CASCADE, the variation of parameter Fθ, which is the ratio of actual moment of inertia to the rigid body value have also been studied. Considerable enhancement of the measured excitation functions compared to theoretical predictions for some channels clearly indicates the presence of incomplete fusion with complete fusion in the present projectile energy range. The measurements of forward recoil range distribution of evaporation residues at 80 MeV projectile energy confirm these observations. (author)
Garrido, E.; Duchemin, C.; Guertin, A.; Haddad, F.; Michel, N.; Métivier, V.
2016-09-01
New excitation functions for proton induced nuclear reactions on natural titanium, nickel and copper were measured, using the stacked-foil technique and gamma spectrometry, up to 70 MeV. The experimental cross sections were measured using the Ti-nat(p,x) V-48, Ni-nat(p,x) Ni-57 and Cu-nat(p,x) Zn-62,Co-56 monitor reactions recommended by the International Atomic Energy Agency (IAEA), depending on the investigated energy range. Data have been extracted for the Ti-nat(p,x) Sc-43,44m,46,47,48, V-48, K-42,43, Ni-nat(p,x) Ni-56,57, Co-55,56,57,58, Mn-52,54, Cu-nat(p,x) Cu-61,64, Ni-57, Co-56,57,58,60, Zn-62,65, Mn-54 reactions. Our results are discussed and compared to the existing ones as well as with the TALYS code version 1.6 calculations using default models. Our experimental data are in overall good agreement with the literature. TALYS is able to reproduce, in most cases, the experimental trend. Our new experimental results allow to expand our knowledge on these excitation functions, to confirm the existing trends and to give additional values on a large energy range. This work is in line with the new Coordinated Research Project (CRP) launched by the IAEA to expand the database of monitor reactions.
Charge-displacement analysis for excited states
Ronca, Enrico, E-mail: enrico@thch.unipg.it; Tarantelli, Francesco, E-mail: francesco.tarantelli@unipg.it [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, via Elce di Sotto 8, I-06123 Perugia (Italy); Pastore, Mariachiara, E-mail: chiara@thch.unipg.it; Belpassi, Leonardo; De Angelis, Filippo [Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia (Italy); Angeli, Celestino; Cimiraglia, Renzo [Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100 Ferrara (Italy)
2014-02-07
We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.
Ejected-electron excitation functions of the (4p55s2)2P3/2,1/2 leading autoionizing doublet in rubidium atoms were measured for the incident electron energy ranges from threshold up to 640 eV. The excitation functions show strong negative-ion resonances near threshold and broad maxima, typical for dipole-allowed transitions, around 100 eV. The excitation cross sections reach the maximum value of 1.1·10−17 cm2 at 15.9 eV and 0.3·10−17 cm2 at 16.9 eV for 2P3/2 and 2P1/2 states, respectively.
Sadigh, Babak; Erhart, Paul; Ã berg, Daniel
2015-08-01
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the polaron wave function and energy, as calculated from the Kohn-Sham (KS) potential in the native charge state of the polaron. This constitutes the origin of the systematic failure of DFT to describe the polaron formation in band insulators. It is shown that the delocalization error in these systems is, however, largely absent in the KS potential of the closed-shell neutral charge state. This leads to a modification of the DFT total-energy functional that corrects the pSI in the XC functional. The resulting pSIC-DFT method constitutes an accurate parameter-free ab initio methodology for calculating polaron properties in insulators at a computational cost that is orders of magnitude smaller than hybrid XC functionals. Unlike approaches that rely on parametrized localized potentials such as DFT+U , the pSIC-DFT method properly captures both site and bond-centered polaron configurations. This is demonstrated by studying formation and migration of self-trapped holes in alkali halides (bond-centered) as well as self-trapped electrons in an elpasolite compound (site-centered). The pSIC-DFT approach consistently reproduces the results obtained by hybrid XC functionals parametrized by DFT+G0W0 calculations. Finally, we generalize the pSIC approach to hybrid functionals, and show that in stark contrast to conventional hybrid calculations of polaron energies, the pSIC-hybrid method is insensitive to the parametrization of the hybrid XC functional. On this basis, we further rationalize the success of the pSIC-DFT approach.
Motivated by recent studies of the in-gap (or nonquasiparticle) states in the half-metallic ferromagnets, we study the one-dimensional double-exchange model with one mobile electron. We solve the Schrödinger equation analytically and obtain the energies and wave functions for all the eigenstates exactly. As an application, we compute the single-particle Green's function. We show that the single-particle spectrum is entirely incoherent and the lowest band has an infinite band mass; i.e., the single electron is localized due to its interaction with the spin excitations. Implication on the observed in-gap states in the half-metallic ferromagnets is considered.
A light impurity in a Fermi sea undergoes a transition from a polaron to a molecule for increasing interaction. We develop a method to compute the spectral functions of the polaron and molecule in a unified framework based on the functional renormalization group with full self-energy feedback. We discuss the energy spectra and decay widths of the attractive and repulsive polaron branches as well as the molecular bound state, and confirm the scaling of the excited-state decay rate near the transition. The quasiparticle weight of the polaron shifts from the attractive to the repulsive branch across the transition, while the molecular bound state has a very small residue characteristic for a composite particle. We propose an experimental procedure to measure the repulsive branch in a 6Li Fermi gas using rf spectroscopy and calculate the corresponding spectra.
Jovancevic, Nikola; Daraban, Laura; Oberstedt, Stephan, E-mail: stephan.oberstedt@ec.europa.eu
2014-03-01
In this study we have improved the technique for measuring the neutron activation cross-section using wide energy neutron beams (NAXSUN). We propose a method for the determination of the default function for the unfolding procedure, which is an important and critical part for extracting reaction cross-sections from this type of measurements. The new method was tested on the measurement of the excitation function from the threshold energy up to 5.6 MeV for the {sup 113}In(n,n'){sup 113m}In and {sup 115}In(n,n'){sup 115m}In reactions. - Highlights: • Determination of default curve for unfolding procedure solely based on actual measurement. • No input from data libraries or model calculations necessary.
In this study we have improved the technique for measuring the neutron activation cross-section using wide energy neutron beams (NAXSUN). We propose a method for the determination of the default function for the unfolding procedure, which is an important and critical part for extracting reaction cross-sections from this type of measurements. The new method was tested on the measurement of the excitation function from the threshold energy up to 5.6 MeV for the 113In(n,n')113mIn and 115In(n,n')115mIn reactions. - Highlights: • Determination of default curve for unfolding procedure solely based on actual measurement. • No input from data libraries or model calculations necessary
Formative versus Reflective Measurement in Executive Functions: A Critique of Willoughby et al.
Peterson, Eric; Welsh, Marilyn C.
2014-01-01
Research into executive functioning (EF) has indeed grown exponentially across the past few decades, but as the Willoughby et al. critique makes clear, there remain fundamental questions to be resolved. The crux of their argument is built upon an examination of the confirmatory factor analysis (CFA) approach to understanding executive processes.…
Functional properties of the sintered tool materials with (Ti,AlN coating
L.A. Dobrzański
2009-10-01
Full Text Available Purpose: The paper presents investigation results of functional properties of the sintered tool materials: high-speed steel matrix composites (HSSMC, cemented carbides, cermets and Al2O3 type oxide tool ceramics with (Ti,AlN coating deposited in the cathodic arc evaporation CAE-PVD method and comparing them with the uncoated tool materials.Design/methodology/approach: Analysis of the mechanical and functional properties: surface roughness, microhardness tests, scratch tests, cutting tests. X-ray qualitative microanalysis of elements.Findings: Deposition of (Ti,AlN coating onto high-speed steel matrix composites (HSSMC, cemented carbides, cermet and Al2O3 type oxide tool ceramics substrate causes increase of wear resistance as well as reduces the exceeding of steady stresses critical levels. It causes multiple (up to 800% increase of tool life. As a result of metallographic observations it was stated that linear and uniform character of wear was achieved in case of all deposited samples.Practical implications: Employment of the hard coatings deposited onto sintered tool materials is reckoned as one of the most important achievements last year in the area of improvement of functional properties of cutting tools.Originality/value: Combination of substrates (especially coatings deposited on high-speed steel matrix composite is unique and very interesting in respect of achieved functional properties.
Vattikonda, Anirudh; Surampudi, Bapi Raju; Banerjee, Arpan; Deco, Gustavo; Roy, Dipanjan
2016-08-01
Computational modeling of the spontaneous dynamics over the whole brain provides critical insight into the spatiotemporal organization of brain dynamics at multiple resolutions and their alteration to changes in brain structure (e.g. in diseased states, aging, across individuals). Recent experimental evidence further suggests that the adverse effect of lesions is visible on spontaneous dynamics characterized by changes in resting state functional connectivity and its graph theoretical properties (e.g. modularity). These changes originate from altered neural dynamics in individual brain areas that are otherwise poised towards a homeostatic equilibrium to maintain a stable excitatory and inhibitory activity. In this work, we employ a homeostatic inhibitory mechanism, balancing excitation and inhibition in the local brain areas of the entire cortex under neurological impairments like lesions to understand global functional recovery (across brain networks and individuals). Previous computational and empirical studies have demonstrated that the resting state functional connectivity varies primarily due to the location and specific topological characteristics of the lesion. We show that local homeostatic balance provides a functional recovery by re-establishing excitation-inhibition balance in all areas that are affected by lesion. We systematically compare the extent of recovery in the primary hub areas (e.g. default mode network (DMN), medial temporal lobe, medial prefrontal cortex) as well as other sensory areas like primary motor area, supplementary motor area, fronto-parietal and temporo-parietal networks. Our findings suggest that stability and richness similar to the normal brain dynamics at rest are achievable by re-establishment of balance. PMID:27177761
On the excited state wave functions of Dirac fermions in the random gauge potential
H Milani Moghaddam
2010-04-01
In the last decade, it was shown that the Liouville field theory is an effective theory of Dirac fermions in the random gauge potential (FRGP). We show that the Dirac wave functions in FRGP can be written in terms of descendents of the Liouville vertex operator. In the quasiclassical approximation of the Liouville theory, our model predicts 22.2 that the localization length scales with the energy as $ ∼ E^{−b^{2}(1+b^{2})^{2}}$, where is the strength of the disorder. The self-duality of the theory under the transformation → 1/ is discussed. We also calculate the distribution functions of 0 = |0 ()|2, (i.e. (0); 0 () is the ground state wave function), which behaves as the log-normal distribution function. It is also shown that in small 0, (0) behaves as a chi-square distribution.
Purpose: To provide a rapid method to reduce the radiofrequency (RF) E-field coupling and consequent heating in long conductors in an interventional MRI (iMRI) setup. Methods: A driving function for device heating (W) was defined as the integration of the E-field along the direction of the wire and calculated through a quasistatic approximation. Based on this function, the phases of four independently controlled transmit channels were dynamically changed in a 1.5 T MRI scanner. During the different excitation configurations, the RF induced heating in a nitinol wire immersed in a saline phantom was measured by fiber-optic temperature sensing. Additionally, a minimization of W as a function of phase and amplitude values of the different channels and constrained by the homogeneity of the RF excitation field (B1) over a region of interest was proposed and its results tested on the benchtop. To analyze the validity of the proposed method, using a model of the array and phantom setup tested in the scanner, RF fields and SAR maps were calculated through finite-difference time-domain (FDTD) simulations. In addition to phantom experiments, RF induced heating of an active guidewire inserted in a swine was also evaluated. Results: In the phantom experiment, heating at the tip of the device was reduced by 92% when replacing the body coil by an optimized parallel transmit excitation with same nominal flip angle. In the benchtop, up to 90% heating reduction was measured when implementing the constrained minimization algorithm with the additional degree of freedom given by independent amplitude control. The computation of the optimum phase and amplitude values was executed in just 12 s using a standard CPU. The results of the FDTD simulations showed similar trend of the local SAR at the tip of the wire and measured temperature as well as to a quadratic function of W, confirming the validity of the quasistatic approach for the presented problem at 64 MHz. Imaging and heating
Li, Ronghua; Wang, Jim J; Zhou, Baoyue; Awasthi, Mukesh Kumar; Ali, Amjad; Zhang, Zengqiang; Gaston, Lewis A; Lahori, Altaf Hussain; Mahar, Amanullah
2016-07-15
Mg/Al ratio plays a significant role for anion adsorption by Mg/Al-layered double hydroxides (Mg/Al-LDHs) modified biochar. In this study, Mg/Al-LDHs biochar with different Mg/Al ratios (2, 3, 4) were prepared by co-precipitation for phosphate removal from aqueous solution. Factors on phosphate adsorption including Mg/Al ratio, pH, and the presence of other inorganic anions were investigated through batch experiments. Increasing Mg/Al ratio in the Mg/Al-LDHs biochar composites generally enhanced phosphate adsorption with Langmuir adsorption maximum calculated at 81.83mg phosphorous (P) per gram of 4:1Mg/Al-LDHs biochar at pH3.0. The adsorption process was best described by the pseudo-second-order kinetic model. Solution pH had greater effects on the phosphate adsorption by Mg/Al LDHs biochar composites with lower Mg/Al ratios. The presence of other inorganic anions decreased the phosphate adsorption efficiency in the order of F(-) > SO4(2-) > NO2(-) >Cl(-). Phosphate adsorption mechanism involves ion exchange, electrostatic attraction and surface inner-sphere complex formation. Overall, Mg/Al-LDHs biochar composites offer a potential alternative of carbon-based adsorbent for phosphate removal from aqueous solution. PMID:27058131
The proton hole response functions have been studied on the transitional target nuclei 196Pt and 197Au via the (d, 3He) reaction at Ed = 108.4 MeV, up to 6 MeV and 18.5 MeV excitation energy respectively. 196Pt low lying levels have been studied in addition at Ed = 50 MeV. Spectroscopic information gained on the low lying levels in the 195Ir and 196Pt residual nuclei allows the discussion of the 3s1/2 and 2d3/2 orbital filling. For both 195Ir and 196Pt, new 2d5/2 and 1h11/2 levels or groups are observed. The 196Pt spectra exhibit a broad bump between 6 and 15 MeV excitation energy riding over a continuous background. The study of the excitation energy spectra up to 27 MeV leads to a consistent subtraction of the background. The contributions of the 1g9/2, 2p and 1f inner hole strengths are deduced by least square fits of DWBA angular distributions. About the whole 1g9/2 and 2p inner hole strengths and 50% of the 1f strengths are found below Ex = 18.5 MeV. The background correction is also used to reanalyse previous data obtained via the same reaction on the spherical 208Pb target for comparison. Experimental results on centroid separation energies are compared with Hartree Fock predictions. The spreading widths and specific features of the strength distribution shapes in 195Ir and 196Pt and 207Tl are discussed in connection with the dominant quadrupole collective degrees of freedom of the two first nuclei contrasting with the strong vibrational modes in 207Tl. The valence hole fragmentation in 195Ir is described in the framework of the Core-Quasi-Particle-Coupling-Model
Stability domains of wind-excited random nonlinear systems throughLyapunov function
Náprstek, Jiří
2001-01-01
Roč. 89, č. 11 (2001), s. 1149-1512. ISSN 0167-6105 R&D Projects: GA ČR GA103/99/0122; GA ČR GA103/99/0756 Keywords : stochastic stability, Lyapunov function, stability domains Subject RIV: JM - Building Engineering Impact factor: 0.358, year: 2001
Phase instability in ZrO2 endash NiAl functionally graded materials
Sedimentation in organic solvents was followed by hot-pressing to produce 2 mole% yttria stabilized zirconia-NiAl functionally graded materials (FGM close-quote s). These FGM close-quote s were better able to accommodate high levels of residual stress than alumina-NiAl FGM close-quote s; this is possibly due to enhanced tetragonal phase retention. However, we found that the zirconia layer in these FGM close-quote s subsequently experiences room temperature transformation of t-ZrO2 to m-ZrO2. copyright 1997 Materials Research Society