Atomic structure calculations using the relativistic random phase approximation
International Nuclear Information System (INIS)
Cheng, K.T.; Johnson, W.R.
1981-01-01
A brief review is given for the relativistic random phase approximation (RRPA) applied to atomic transition problems. Selected examples of RRPA calculations on discrete excitations and photoionization are given to illustrate the need of relativistic many-body theories in dealing with atomic processes where both relativity and correlation are important
International Nuclear Information System (INIS)
Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.
2008-01-01
Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru
A relativistic point coupling model for nuclear structure calculations
International Nuclear Information System (INIS)
Buervenich, T.; Maruhn, J.A.; Madland, D.G.; Reinhard, P.G.
2002-01-01
A relativistic point coupling model is discussed focusing on a variety of aspects. In addition to the coupling using various bilinear Dirac invariants, derivative terms are also included to simulate finite-range effects. The formalism is presented for nuclear structure calculations of ground state properties of nuclei in the Hartree and Hartree-Fock approximations. Different fitting strategies for the determination of the parameters have been applied and the quality of the fit obtainable in this model is discussed. The model is then compared more generally to other mean-field approaches both formally and in the context of applications to ground-state properties of known and superheavy nuclei. Perspectives for further extensions such as an exact treatment of the exchange terms using a higher-order Fierz transformation are discussed briefly. (author)
Relativistic few body calculations
International Nuclear Information System (INIS)
Gross, F.
1988-01-01
A modern treatment of the nuclear few-body problem must take into account both the quark structure of baryons and mesons, which should be important at short range, and the relativistic exchange of mesons, which describes the long range, peripheral interactions. A way to model both of these aspects is described. The long range, peripheral interactions are calculated using the spectator model, a general approach in which the spectators to nucleon interactions are put on their mass-shell. Recent numerical results for a relativistic OBE model of the NN interaction, obtained by solving a relativistic equation with one-particle on mass-shell, will be presented and discussed. Two meson exchange models, one with only four mesons (π,σ,/rho/,ω) but with a 25% admixture of γ 5 coupling for the pion, and a second with six mesons (π,σ,/rho/,ω,δ,/eta/) but pure γ 5 γ/sup μ/ pion coupling, are shown to give very good quantitative fits to the NN scattering phase shifts below 400 MeV, and also a good description of the /rvec p/ 40 Ca elastic scattering observables. Applications of this model to electromagnetic interactions of the two body system, with emphasis on the determination of relativistic current operators consistent with the dynamics and the exact treatment of current conservation in the presence of phenomenological form factors, will be described. 18 refs., 8 figs
International Nuclear Information System (INIS)
Hanke, M.; Hennig, D.; Kaschte, A.; Koeppen, M.
1988-01-01
The energy band structure of cadmium telluride and mercury telluride materials is investigated by means of the tight-binding (TB) method considering relativistic effects and the spin-orbit interaction. Taking into account relativistic effects in the method is rather simple though the size of the Hamilton matrix doubles. Such considerations are necessary for the interesting small-interstice semiconductors, and the experimental results are reflected correctly in the band structures. The transformation behaviour of the eigenvectors within the Brillouin zone gets more complicated, but is, nevertheless, theoretically controllable. If, however, the matrix elements of the Green operator are to be calculated, one has to use formula manipulation programmes in particular for non-diagonal elements. For defect calculations by the Koster-Slater theory of scattering it is necessary to know these matrix elements. Knowledge of the transformation behaviour of eigenfunctions saves frequent diagonalization of the Hamilton matrix and thus permits a numerical solution of the problem. Corresponding results for the sp 3 basis are available
Relativistic band-structure calculations for electronic properties of actinide dioxides
International Nuclear Information System (INIS)
Maehira, Takahiro; Hotta, Takashi
2007-01-01
Energy band structures of actinide dioxides AnO 2 (An=Th, U, Np, and Pu) are investigated by a relativistic linear augmented-plane-wave method with the exchange-correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric field states, we point out the problem in the application of the LDA to AnO 2
GRASP92: a package for large-scale relativistic atomic structure calculations
Parpia, F. A.; Froese Fischer, C.; Grant, I. P.
2006-12-01
of CSFs sharing the same quantum numbers is determined using the configuration-interaction (CI) procedure that results upon varying the expansion coefficients to determine the extremum of a variational functional. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Fock (MCDF) equations that result upon varying the orbital radial functions or some subset thereof so as to obtain an extremum of the variational functional. Radial wavefunctions may also be determined using a screened hydrogenic or Thomas-Fermi model, although these schemes generally provide initial estimates for MCDF self-consistent-field (SCF) calculations. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. All matrix elements of CSFs are evaluated using the Racah algebra. Reasons for the new version: During recent studies using the general relativistic atomic structure package (GRASP92), several errors were found, some of which might have been present already in the earlier GRASP92 version (program ABJN_v1_0, Comput. Phys. Comm. 55 (1989) 425). These errors were reported and discussed by Froese Fischer, Gaigalas, and Ralchenko in a separate publication [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 738-744. [7
Relativistic calculations of coalescing binary neutron stars
Indian Academy of Sciences (India)
We have designed and tested a new relativistic Lagrangian hydrodynamics code, which treats gravity in the conformally flat approximation to general relativity. We have tested the resulting code extensively, finding that it performs well for calculations of equilibrium single-star models, collapsing relativistic dust clouds, and ...
Hoefener, S.; Ahlrichs, R.; Knecht, S.; Visscher, L.
2012-01-01
We report results of non-relativistic and two-component relativistic single-reference coupled-cluster with single and double and perturbative triple excitations [CCSD(T)] treatments for the 4p-block dimers Ga
Relativistic Calculations for Be-like Iron
International Nuclear Information System (INIS)
Yang Jianhui; Zhang Jianping; Li Ping; Li Huili
2008-01-01
Relativistic configuration interaction calculations for the states of 1s 2 2s 2 , 1s 2 2s3l (l = s,p,d) and 1s 2 2p3l (l = s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable
Relativistic multiple scattering X-alpha calculations
International Nuclear Information System (INIS)
Chermette, H.; Goursot, A.
1986-01-01
The necessity to include self-consistent relativistic corrections in molecular calculations has been pointed out for all compounds involving heavy atoms. Most of the changes in the electronic properties are due to the mass-velocity and the so-called Darwin terms so that the use of Wood and Boring's Hamiltonian is very convenient for this purpose as it can be easily included in MSXalpha programs. Although the spin orbit operator effects are only obtained by perturbation theory, the results compare fairly well with experiment and with other relativistic calculations, namely Hartree-Fock-Slater calculations
Muñoz-Castro, Alvaro
2011-10-06
Relativistic density functional calculations were carried out on several nickel toroid mercaptides of the general formula [Ni(μ-SR)(2)](n), with the aim to characterize and analyze their stability and magnetic response properties, in order to gain more insights into their stabilization and size-dependent behavior. The Ni-ligand interaction has been studied by means projected density of states and energy decomposition analysis, which denotes its stabilizing character. The graphical representation of the response to an external magnetic field is applied for the very first time taking into account the spin-orbit term. This map allows one to clearly characterize the magnetic behavior inside and in the closeness of the toroid structure showing the prescence of paratropic ring currents inside the Ni(n) ring, and by contrast, diatropic currents confined in each Ni(2)S(2) motif denoting an aromatic behavior (in terms of magnetic criteria). The calculated data suggests that the Ni(2)S(2) moiety can be regarded as a stable constructing block, which can afford several toroid structures of different nuclearities in agreement with that reported in the experimental literature. In addition, the effects of the relativistic treatment over the magnetic response properties on these lighter compounds are denoted by comparing nonrelativistic, scalar relativistic, and scalar plus spin-orbit relativistic treatments, showing their acting, although nonpronunced, role.
DEFF Research Database (Denmark)
Hofener, S.; Ahlrichs, R.; Knecht, S.
2012-01-01
We report results of non-relativistic and two-component relativistic single-reference coupled-cluster with single and double and perturbative triple excitations [CCSD(T)] treatments for the 4p-block dimers Ga2 to Br2, the 5p-block dimers In2 to I2, and their atoms. Extended basis sets up...
Relativistic approach to nuclear structure
International Nuclear Information System (INIS)
Nguyen Van Giai; Bouyssy, A.
1987-03-01
Some recent works related with relativistic models of nuclear structure are briefly reviewed. The Dirac-Hartree-Fock and Dirac-Brueckner-Hartree-Fock are recalled and illustrated by some examples. The problem of isoscalar current and magnetic moments of odd nuclei is discussed. The application of the relativistic model to the nuclear response function is examined
Relativistic Few-Body Hadronic Physics Calculations
Energy Technology Data Exchange (ETDEWEB)
Polyzou, Wayne [Univ. of Iowa, Iowa City, IA (United States)
2016-06-20
The goal of this research proposal was to use ``few-body'' methods to understand the structure and reactions of systems of interacting hadrons (neutrons, protons, mesons, quarks) over a broad range of energy scales. Realistic mathematical models of few-hadron systems have the advantage that they are sufficiently simple that they can be solved with mathematically controlled errors. These systems are also simple enough that it is possible to perform complete accurate experimental measurements on these systems. Comparison between theory and experiment puts strong constraints on the structure of the models. Even though these systems are ``simple'', both the experiments and computations push the limits of technology. The important property of ``few-body'' systems is that the ``cluster property'' implies that the interactions that appear in few-body systems are identical to the interactions that appear in complicated many-body systems. Of particular interest are models that correctly describe physics at distance scales that are sensitive to the internal structure of the individual nucleons. The Heisenberg uncertainty principle implies that in order to be sensitive to physics on distance scales that are a fraction of the proton or neutron radius, a relativistic treatment of quantum mechanics is necessary. The research supported by this grant involved 30 years of effort devoted to studying all aspects of interacting two and three-body systems. Realistic interactions were used to compute bound states of two- and three-nucleon, and two- and three-quark systems. Scattering observables for these systems were computed for a broad range of energies - from zero energy scattering to few GeV scattering, where experimental evidence of sub-nucleon degrees of freedom is beginning to appear. Benchmark calculations were produced, which when compared with calculations of other groups provided an essential check on these complicated calculations. In
Höfener, Sebastian; Ahlrichs, Reinhart; Knecht, Stefan; Visscher, Lucas
2012-12-07
We report results of non-relativistic and two-component relativistic single-reference coupled-cluster with single and double and perturbative triple excitations [CCSD(T)] treatments for the 4p-block dimers Ga(2) to Br(2) , the 5p-block dimers In(2) to I(2) , and their atoms. Extended basis sets up to pentuple zeta are employed and energies extrapolated to the complete basis-set limit. Relativistic and non-relativistic results for the dissociation energy D(e) are in close agreement with each other and previously published data, provided non-relativistic or scalar-relativistic results are corrected for spin-orbit contributions taken from the literature. An exception is Te(2) where theoretical results scatter by 0.085 eV. By virtue of this agreement it is unexpected that comparison with the experimental D(0) or D(e) dissociation energies (zero-point vibrational effects are negligible in this context) reveal errors larger than 0.1 eV for Ga(2), Ge(2), and Sb(2). Only relativistic treatments are presented for the 6p-block cases Tl(2) to At(2). Sufficient agreement with experimental data is found only for Pb(2) and Bi(2), the deviation of the computed and experimental D(0) values for Po(2) is again larger than 0.1 eV. Deviations of 0.1 eV between the computed and experimental D(0) values are a major reason for concern and call for additional investigations in both fields to clarify the situation. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
On the relativistic calculation of spontaneous emission
International Nuclear Information System (INIS)
Boudet, R.
1993-01-01
In a recent work, Barut and Salamin (1988) have derived a method for calculating the relativistic decay rates in atoms, in a formulation of quantum electrodynamics based upon the electron's self-energy. The decay rate appears as the imaginary part of a formula giving a complex energy shift, the real part of the formula being the Lamb shift. The presence of the the decay rate in the imaginary part of a formula, giving an energy in its real part, may appear a bit strange. A confirmation of the Barut and Alamin calculation, by means of a quite different point of view, would be useful. Therefore in this work the Einstein A coefficients are calculated, in all cases of degeneracies of the Dirac transition currents, by means of the energy balance method. This point of view is based on the balance between the energy released during the transitions of electrons from a higher state to a lower one, and the flux of the Poynting vector of the classical electromagnetic field, created by the electrons, through a sphere a large radius. The particularity of the present work lies in the direct calculation of the relativistic Dirac transition currents and the fact that the dipole and Pauli approximations are avoided. The quantum part of the relativistic calculation is based on the determination of the transition charge currents in the Darwin solutions of the Dirac equation. 13 refs
Relativistic Band Calculation and the Optical Properties of Gold
DEFF Research Database (Denmark)
Christensen, N Egede; Seraphin, B. O.
1971-01-01
of magnitude as the gaps (approximately 1 eV). Various integrated functions, density of states, joint density of states, and energy distributions of joint density of states are derived from the RAPW calculation. These functions are used in an interpretation of photoemission and static reflectance measurements......The energy band structure of gold is calculated by the relativistic augmented-plane-wave (RAPW) method. A nonrelativistic calculation is also presented, and a comparison between this and the RAPW results demonstrates that the shifts and splittings due to relativistic effects are of the same order...... to trace out the regions in k→ space where the edge and tail transitions occur. It is demonstrated that structure in the static reflection curves are not related to critical points in the band structure. The arguments are supported by calculations of temperature shifts of the critical-point energies...
Electronic structure of FeTiSb using relativistic and scalar-relativistic approaches
Energy Technology Data Exchange (ETDEWEB)
Sahariya, Jagrati [Department of Physics, Manipal University Jaipur, Jaipur-303007, Rajasthan (India); Mund, H. S., E-mail: hmoond@gmail.com [Department of Physics, M. L. Sukhadia University, Udaipur-313001, Rajasthan (India)
2016-05-06
Electronic and magnetic properties of FeTiSb have been reported. The calculations are performed using spin polarized relativistic Korringa-Kohn-Rostoker scheme based on Green’s function method. Within SPR-KKR a fully relativistic and scalar-relativistic approaches have been used to investigate electronic structure of FeTiSb. Energy bands, total and partial density of states, atom specific magnetic moment along with total moment of FeTiSb alloys are presented.
Relativistic models of nuclear structure
International Nuclear Information System (INIS)
Gillet, V.; Kim, E.J.; Cauvin, M.; Kohmura, T.; Ohnaka, S.
1991-01-01
The introduction of the relativistic field formalism for the description of nuclear structure has improved our understanding of fundamental nuclear mechanisms such as saturation or many body forces. We discuss some of these progresses, both in the semi-classical mean field approximation and in a quantized meson field approach. (author)
Calculation of relativistic and isotope shifts in Mg I
International Nuclear Information System (INIS)
Berengut, J.C.; Flambaum, V.V.; Kozlov, M.G.
2005-01-01
We present an ab initio method of calculation of the isotope and relativistic shifts in atoms with a few valence electrons. It is based on an energy calculation involving the combination of the configuration-interaction method and many-body perturbation theory. This work is motivated by analyses of quasar absorption spectra that suggest that the fine-structure constant α was smaller at an early epoch. Relativistic shifts are needed to measure this variation of α, while isotope shifts are needed to resolve systematic effects in this study. The isotope shifts can also be used to measure isotopic abundances in gas clouds in the early universe, which are needed to study nuclear reactions in stars and supernovae and test models of chemical evolution. This paper shows that the isotope shift in magnesium can be calculated to very high precision using our method
Relativistic corrections to fine structure of positronium
International Nuclear Information System (INIS)
Martynenko, A.P.; Faustov, R.N.
1997-01-01
On the basis of the quasipotential method, we have calculated the relativistic corrections in the positronium fine structure intervals 2 3 S 1 -2 3 P J . The contributions of order of mα 6 for the positronium S-levels were obtained from the one-photon, two-photon interactions and the second-order perturbation theory. We have obtained also the contribution of the two-photon annihilation diagrams to the interaction operator of the P-wave positronium. The corrections of order of α 5 R ∞ and α 5 1nαR ∞ to the P-wave energy levels of positronium were calculated
Maehira, T; Ueda, K; Hasegawa, A
2003-01-01
In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn sub 5 (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and Fermi surfaces of those materials. The obtained energy bands mainly due to the large hybridization between Ce 4 f and In 5 p states well reproduce the Fermi surfaces consistent with the de Haas-van Alphen experimental results. However, when we attempt to understand magnetism and superconductively in CeTIn sub 5 from the microscopic viewpoint, the energy bands obtained in the RLAPW method are too complicated to analyze the system by further including electron correlations. Thus, it is necessary to prepare a more simplified model, keeping correctly the essential characters of the energy bands obtained in the band-structure calculation. For the purpose, we construct a tight-binding model for CeTIn sub 5 by including f-f and p-p hoppings as well as f-p hybridization, which are ex...
General Relativistic Calculations for White Dwarf Stars
Mathew, Arun; Nandy, Malay K.
2014-01-01
The mass-radius relations for white dwarf stars are investigated by solving the Newtonian as well as Tolman-Oppenheimer-Volkoff (TOV) equations for hydrostatic equilibrium assuming the electron gas to be non-interacting. We find that the Newtonian limiting mass of $1.4562M_\\odot$ is modified to $1.4166M_\\odot$ in the general relativistic case for $^4_2$He (and $^{12}_{\\ 6}$C) white dwarf stars. Using the same general relativistic treatment, the critical mass for $^{56}_{26}$Fe white dwarf is ...
Calculation of relativistic model stars using Regge calculus
International Nuclear Information System (INIS)
Porter, J.
1987-01-01
A new approach to the Regge calculus, developed in a previous paper, is used in conjunction with the velocity potential version of relativistic fluid dynamics due to Schutz [1970, Phys. Rev., D, 2, 2762] to calculate relativistic model stars. The results are compared with those obtained when the Tolman-Oppenheimer-Volkov equations are solved by other numerical methods. The agreement is found to be excellent. (author)
Relativistic mean field calculations in neutron-rich nuclei
Energy Technology Data Exchange (ETDEWEB)
Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)
2014-08-14
Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.
International Nuclear Information System (INIS)
Lu, J.; Zhang, X.; Zhao, X.
2000-01-01
Relativistic discrete-variational local density functional calculations on endohedral Gd rate at C 60 , La rate at C 60 ,Gd rate at C 74 , and La rate at C 74 are performed. All the C 60 - and C 74 -derived levels are lowered upon endohedral Gd and La doping. Both the Gd (4f 7 5d 1 6s 2 ) and La (5d 1 6s 2 ) atoms only donate their two 6s valence electrons to the cages, leaving behind their 5d electrons when they are placed at the cage centers. Compared with large-band-gap C 60 , small-band-gap C 74 and Gd (La)-metallofullerenes have strong both electron-donating and electron-accepting characters, and the calculated ionization potentials and electron affinities for them agree well with the available experimental data. (orig.)
Azadegan, B.
2013-03-01
The presented Mathematica code is an efficient tool for simulation of planar channeling radiation spectra of relativistic electrons channeled along major crystallographic planes of a diamond-structure single crystal. The program is based on the quantum theory of channeling radiation which has been successfully applied to study planar channeling at electron energies between 10 and 100 MeV. Continuum potentials for different planes of diamond, silicon and germanium single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the one-dimensional Schrödinger equation. The code is designed to calculate the electron wave functions, transverse electron states in the planar continuum potential, transition energies, line widths of channeling radiation and depth dependencies of the population of quantum states. Finally the spectral distribution of spontaneously emitted channeling radiation is obtained. The simulation of radiation spectra considerably facilitates the interpretation of experimental data. Catalog identifier: AEOH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 446 No. of bytes in distributed program, including test data, etc.: 209805 Distribution format: tar.gz Programming language: Mathematica. Computer: Platforms on which Mathematica is available. Operating system: Operating systems on which Mathematica is available. RAM: 1 MB Classification: 7.10. Nature of problem: Planar channeling radiation is emitted by relativistic charged particles during traversing a single crystal in direction parallel to a crystallographic plane. Channeling is modeled as the motion
Relativistic calculation of dielectronic recombination for He-like krypton
Institute of Scientific and Technical Information of China (English)
Shi Xi-Heng; Wang Yan-Sen; Chen Chong-Yang; Gu Ming-Feng
2005-01-01
Dielectronic recombination (DR) cross sections and rate coefficients of He-like Kr are calculated employing the relativistic flexible atomic code, in which autoionization rates are calculated based on the relativistic distorted-wave approximation and the configuration interaction is considered. The Auger and total radiative rates of some strong resonances are listed and compared with the results from multiconfiguration Dirac-Fock and Hebrew University Lawrence Livermore Atomic Code methods. The n-3 scaling law is checked and used to extrapolate rate coefficients. We also show the variation of DR branching ratio with different DR resonances or atomic number Z. The effect of radiative cascades on DR cross sections are studied.
Causality and relativistic effects in intranuclear cascade calculations
International Nuclear Information System (INIS)
Kodama, T.; Duarte, S.B.; Chung, K.C.; Donangelo, R.J.; Nazareth, R.A.M.S.
1983-01-01
Relativistic effects in high energy nuclear collisions, when non-invariance of simultaneity is taken into account, are studied. It is shown that the time ordering of nucleon-nucleon collisions is quite different for different observers, giving in some cases non-invariant final results for intranuclear cascade (INC) calculations. In particular, an example of such a case is shown, in which the INC simulation, depending on the reference frame, presents a kind of density instability caused by a specific time ordering of collision events. A new INC calculation, using a causality preserving scheme, which minimizes this kind of relativistic effect is proposed. It is verified that the causality preserving INC prescription essentially recovers the relativistic invariance. (Author) [pt
Chemistry of the 5g Elements: Relativistic Calculations on Hexafluorides.
Dognon, Jean-Pierre; Pyykkö, Pekka
2017-08-14
A Periodic System was proposed for the elements 1-172 by Pyykkö on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Chemistry of the 5g elements. Relativistic calculations on hexafluorides
International Nuclear Information System (INIS)
Dognon, Jean-Pierre; Pyykkoe, Pekka
2017-01-01
A Periodic System was proposed for the elements 1-172 by Pyykkoe on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
Chemistry of the 5g elements. Relativistic calculations on hexafluorides
Energy Technology Data Exchange (ETDEWEB)
Dognon, Jean-Pierre [NIMBE, CEA, CNRS, Universite Paris-Saclay, CEA Saclay, Gif-sur-Yvette (France); Pyykkoe, Pekka [Department of Chemistry, University of Helsinki (Finland)
2017-08-14
A Periodic System was proposed for the elements 1-172 by Pyykkoe on the basis of atomic and ionic calculations. In it, the elements 121-138 were nominally assigned to a 5g row. We now perform molecular, relativistic four-component DFT calculations and find that the hexafluorides of the elements 125-129 indeed enjoy occupied 5g states. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
An Ada environment for relativistic cross section calculations
International Nuclear Information System (INIS)
Nilsson, E.
1990-01-01
We have developed an Ada environment adapted to relativistic cross section calculations. Objects such as four-vectors, γ- matrices and propagators are defined as well as operations between these objects. In this environment matrix elements can be expressed in a compact and readable way as Ada code. Unpolarized cross sections are calculated numerically by explicitly summing and averaging over spins and polarizations. A short presentation of the technique is given
Electronic structure of molecules using relativistic effective core potentials
International Nuclear Information System (INIS)
Hay, P.J.
1981-01-01
Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies
Fundamental problem in the relativistic approach to atomic structure theory
International Nuclear Information System (INIS)
Kagawa, Takashi
1987-01-01
It is known that the relativistic atomic structure theory contains a serious fundamental problem, so-called the Brown-Ravenhall (BR) problem or variational collapse. This problem arises from the fact that the energy spectrum of the relativistic Hamiltonian for many-electron systems is not bounded from below because the negative-energy solutions as well as the positive-energy ones are obtained from the relativistic equation. This report outlines two methods to avoid the BR problem in the relativistic calculation, that is, the projection operator method and the general variation method. The former method is described first. The use of a modified Hamiltonian containing a projection operator which projects the positive-energy solutions in the relativistic wave equation has been proposed to remove the BR difficulty. The problem in the use of the projection operator method is that the projection operator for the system cannot be determined uniquely. The final part of this report outlines the general variation method. This method can be applied to any system, such as relativistic ones whose Hamiltonian is not bounded from below. (Nogami, K.)
Relativistic atomic structure: past, present and future
International Nuclear Information System (INIS)
Grant, I P
2010-01-01
Developments in a relativistic atomic structure have been driven by a combination of advances in experimental methods, in the theory of quantum electrodynamics, in numerical algorithms, computer hardware and software. Today's programs are still in many respects 'legacy codes' containing many features going back nearly half a century. It is time for a rethink.
International Nuclear Information System (INIS)
Wijesundera, W.P.; Vosko, S.H.; Parpia, F.A.
1996-01-01
We report new calculations of the energy differences between the ns 1/2 2 np 1/2 and ns 1/2 2 np 3/2 levels of the Ca - , Sr - and Ba - ions; here n 4, 5 and 6 for Ca - , Sr - and Ba - , respectively. The electron affinities of Ca, Ba and Sr have also been calculated. All estimates were obtained by performing a series of multiconfiguration Dirac-Fock calculations for the neutral atoms and their anions. Correlations among valence electrons in both the ground and excited states were included in these calculations. Our estimate of the fine structure of the ground state of Sr - is in good agreement with recent measurements. Our estimates of the electron affinities of Ca, Sr and Ba are in reasonable agreement with experiment. (author)
Report of seminar on relativistic approach to nuclear reaction and nuclear structure
International Nuclear Information System (INIS)
1986-05-01
A seminar on 'Relativistic Approach to Nuclear Reaction and Nuclear Structure' was held in 1985 at Osaka University. This booklet includes twenty-four reports given at the seminar, which deal with: Conventional Nonrelativistic Description of Nuclear Matter and Nuclear Spin-Orbit Interactions; Relativistic Approach to Nuclear Structure; Atomic and Molecular Structure Calculations; Electromagnetic Interaction in Nucleus and Relativistic Effect; Nuclear Magnetic Moment in the Relativistic Mean Field Theory, Effective Mass and Particle-Vibration Coupling in the Relativistic σ-ω Model; Gauge Invariance in Relativistic Many-Body Theory; Relativistic Description of Nucleon-Nucleon Interaction in Review; σ-Particle in NN Interaction; Nuclear Optical Potentials Based on the Brueckner-Hartree-Fock Approach; Elastic Backscattering and Optical Potential; Description of Intermediate-Energy Nuclear Reactions; Dirac Phenomenology at E(p) = 65 MeV; Relativistic Impulse Approximation; Reaction Studies with Intermediate Energy Deuterons at SATURNE; Folding Model for Intermediate-Energy Deutron Scattering; Folding Model for Polarized Deutron Scattering at 700 MeV; Dirac Approach Problems and a Different Viewpoint; Relativistic Approach and EMC Effect; Quasielastic Electron Scattering; Response Function of Quasielastic Electron Scattering; Relativistic Hartree Response Function for Quasielastic Electron Scattering on 12 C and 40 Ca; Backflow-, Retardation- and Relativistic Effects on the Longitudinal Response Function of Nuclear Matter; Pion-Photoproduction in the σ-ω Model. (Nogami, K.)
International Nuclear Information System (INIS)
Hojsik, M.; Gmuca, S.
1998-01-01
Relativistic microscopic calculations are presented for proton elastic scattering from 40 Ca at 500 MeV. The underlying target densities are calculated within the framework of the relativistic mean-field theory with several parameter sets commonly in use. The self consistency of the scalar and vector densities (and thus to relativistic mean-field parameters) is investigated. Recently, the relativistic impulse approximation (RIA) has been widely and repeatedly used for the calculations of proton-nucleus scattering at intermediate energies. These calculations have exhibited significant improvements over the nonrelativistic approaches. The relativistic impulse approximation calculations. in particular, provide a dramatically better description of the spin observables, namely the analyzing power, A y , and the spin-rotation function, Q, at least for energies higher than 400 MeV. In the relativistic impulse approximation, the Dirac optical potential is obtained by folding of the local Lorentz-invariant amplitudes with the corresponding nuclear densities. For the spin zero targets the scalar and vector terms give the dominant contributions. Thus the scalar and vector nuclear densities (both, proton and neutron ones) play the dominant role in the relativistic impulse approximation. While the proton vector densities can be obtained by unfolding from the empirically known charge densities, all other densities used rely to a great extent on theoretical models. The various recipes are used to construct the neutron vector densities and the scalar densities for both, neutrons and protons. In this paper we will study the sensitivity of the relativistic impulse approximation results on the various sets of relativistic mean-field parameters currently in use
Accurate calculation of high harmonics generated by relativistic Thomson scattering
International Nuclear Information System (INIS)
Popa, Alexandru
2008-01-01
The recent emergence of the field of ultraintense laser pulses, corresponding to beam intensities higher than 10 18 W cm -2 , brings about the problem of the high harmonic generation (HHG) by the relativistic Thomson scattering of the electromagnetic radiation by free electrons. Starting from the equations of the relativistic motion of the electron in the electromagnetic field, we give an exact solution of this problem. Taking into account the Lienard-Wiechert equations, we obtain a periodic scattered electromagnetic field. Without loss of generality, the solution is strongly simplified by observing that the electromagnetic field is always normal to the direction electron-detector. The Fourier series expansion of this field leads to accurate expressions of the high harmonics generated by the Thomson scattering. Our calculations lead to a discrete HHG spectrum, whose shape and angular distribution are in agreement with the experimental data from the literature. Since no approximations were made, our approach is also valid in the ultrarelativistic regime, corresponding to intensities higher than 10 23 W cm -2 , where it predicts a strong increase of the HHG intensities and of the order of harmonics. In this domain, the nonlinear Thomson scattering could be an efficient source of hard x-rays
Relativistic corrections to the fine structure of positronium
International Nuclear Information System (INIS)
Faustov, R. N.; Martynenko, A. P.
1997-01-01
The quasipotential method is used to calculate relativistic corrections in the positronium-fine-structure intervals 2 3 S 1 -2 3 P J . From analysis of one- and two-photon interactions, corrections of order mα 6 are found for positronium S states in the second order of perturbation theory. The contribution of the two-photon annihilation diagrams to the interaction operator for P-wave positronium is determined, and corrections of orders α 5 R ∞ and α 5 ln αR ∞ to the P-wave levels of positronium are calculated
Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6
International Nuclear Information System (INIS)
Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.
1992-01-01
We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)
Relativistic Collisions of Structured Atomic Particles
Voitkiv, Alexander
2008-01-01
The book reviews the progress achieved over the last decade in the study of collisions between an ion and an atom in which both the atomic particles carry electrons and can undergo transitions between their internal states -- including continua. It presents the detailed considerations of different theoretical approaches, that can be used to describe collisions of structured atomic particles for the very broad interval of impact energies ranging from 0.5--1 MeV/u till extreme relativistic energies where the collision velocity very closely approaches the speed of light.
Relativistic calculations of one-photon bound-free transition amplitudes in hydrogenic atoms
International Nuclear Information System (INIS)
Simo, E.; Kwato Njock, M.G.
2005-04-01
Photoionization transition matrix of hydrogenic systems are investigated theoretically within the framework of the tensorial formalism with relativistic arguments. Calculations are carried out exactly, without approximation. We derive continuum second-order Dirac-Coulomb Sturmian functions. The numerical simulation of our results is performed in the dipole approximation. We test our theory on selected nucleus from the Periodic Table. The results of the fully relativistic calculations are compared with those of the quasi-relativistic calculations. A conclusion is drawn about the level of reliability of the quite simplified quasi-relativistic approach. (author)
Magnetic Field Structure in Relativistic Jets
Directory of Open Access Journals (Sweden)
Jermak Helen
2013-12-01
Full Text Available Relativistic jets are ubiquitous when considering an accreting black hole. Two of the most extreme examples of these systems are blazars and gamma-ray bursts (GRBs, the jets of which are thought to be threaded with a magnetic field of unknown structure. The systems are made up of a black hole accreting matter and producing, as a result, relativistic jets of plasma from the poles of the black hole. Both systems are viewed as point sources from Earth, making it impossible to spatially resolve the jet. In order to explore the structure of the magnetic field within the jet we take polarisation measurements with the RINGO polarimeters on the world’s largest fully autonomous, robotic optical telescope: The Liverpool Telescope. Using the polarisation degree and angle measured by the RINGO polarimeters it is possible to distinguish between global magnetic fields created in the central engine and random tangled magnetic fields produced locally in shocks. We also monitor blazar sources regularly during quiescence with periods of flaring monitored more intensively. Reported here are the early polarisation results for GRBs 060418 and 090102, along with future prospects for the Liverpool Telescope and the RINGO polarimeters.
Calculated nuclide production yields in relativistic collisions of fissile nuclei
Energy Technology Data Exchange (ETDEWEB)
Benlliure, J.; Schmidt, K.H. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Grewe, A.; Jong, M. de [Technische Univ. Darmstadt (Germany). Inst. fuer Kernphysik; Zhdanov, S. [AN Kazakhskoj SSR, Alma-Ata (USSR). Inst. Yadernoj Fiziki
1997-11-01
A model calculation is presented which predicts the complex nuclide distribution resulting from peripheral relativistic heavy-ion collisions involving fissile nuclei. The model is based on a modern version of the abrasion-ablation model which describes the formation of excited prefragments due to the nuclear collisions and their consecutive decay. The competition between the evaporation of different light particles and fission is computed with an evaporation code which takes dissipative effects and the emission of intermediate-mass fragments into account. The nuclide distribution resulting from fission processes is treated by a semiempirical description which includes the excitation-energy dependent influence of nuclear shell effects and pairing correlations. The calculations of collisions between {sup 238}U and different reaction partners reveal that a huge number of isotopes of all elements up to uranium is produced. The complex nuclide distribution shows the characteristics of fragmentation, mass-asymmetric low-energy fission and mass-symmetric high-energy fission. The yields of the different components for different reaction partners are studied. Consequences for technical applications are discussed. (orig.)
Atomic Reference Data for Electronic Structure Calculations
Kotochigova, S; Shirley, E L
We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).
DEFF Research Database (Denmark)
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.
2013-01-01
of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...
Self-consistent, relativistic, ferromagnetic band structure of gadolinium
International Nuclear Information System (INIS)
Harmon, B.N.; Schirber, J.; Koelling, D.D.
1977-01-01
An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed
Calculation of deuteron wave functions with relativistic interactions
International Nuclear Information System (INIS)
Buck, W.W. III.
1976-01-01
Deuteron wave functions with a repulsive core are obtained numerically from a fully relativistic wave equation introduced by Gross. The numerical technique enables analytic solutions for classes of interactions composed of the relativistic exchanges of a single pion and a single phenomenological meson, sigma. The pion is chosen to interact as a mixture of pseudoscalar and pseudovector. The amount of mixture is determined by a free mixing parameter, lambda, ranging between 1 (pure pseudoscalar) and (pure pseudovector). Each value of lambda corresponds, then, to a different interaction. Solutions are found for lambda = 1, .9, .8, .6, and 0. The wave functions for each interaction come in a group of four. Of the four wave functions, two are the usual S and D state wave functions, while the remaining two, arising out of the relativistic prescription, are identified as 3 P 1 and 1 P 1 wave functions (P state wave functions). For the interactions solved for, the D state probabilities ranged between 5.1 percent and 6.3 percent, while the total P state probabilities ranged between 0.7 percent and 2.7 percent. The method of obtaining solutions was to adjust the sigma meson parameters to give the correct binding energy and a good quadrupole moment. All wave functions obtained are applied to relativistic N-d scattering in the backward direction where the effect of the P states is quite measurable
Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods
Alexander, Steven; Coldwell, R. L.
2015-03-01
The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.
Languages for structural calculations
International Nuclear Information System (INIS)
Thomas, J.B.; Chambon, M.R.
1988-01-01
The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr
Quasiparticle method in relativistic mean-field theories of nuclear structure
International Nuclear Information System (INIS)
Ai, H.
1988-01-01
In recent years, in order to understand the success of Dirac phenomenology, relativistic Brueckner-Hartree-Fock (RBHF) theory has been developed. This theory is a relativistic many-body theory of nuclear structure. Based upon the RBHF theory, which is characterized as having no free parameters other than those introduced in fitting free-space nucleon-nucleon scattering data, we construct an effective interaction. This interaction, when treated in a relativistic Hartree-Fock approximation, reproduces, rather accurately, the nucleon self-energy in nuclear matter, Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations, and the saturation curves calculated with the full relativistic Brueckner-Hartree-Fock theory. This effective interaction is constructed by adding a number of pseudoparticles to the mesons used to construct one-boson-exchange (OBE) models of the nuclear force. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange, while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation
Relativistic Calculations and Measurements of Energies, Auger Rates, and Lifetimes.
1982-12-01
Research and Industry, Denton, Texas, 8-10 November 1982. 7. B. Crasemann: "Efectos Relativ’sticos y de QED Sobre las Transiciones Rayos - X y Auger Entre...INNER-SHELL IONIZATION BY PROTONS X -RAY EMISSION BREIT INTERACTION AUGER TRANSITIONS DIRAC-HARTREE-SLATER COMPUTATIONS SYNCHROTRON RADIATION RESONANT...computations, including relativistic and quantum- electrodynamic effects, of atomic energy levels and of x -ray and Auger transitions in atoms with one or
Isolating relativistic effects in large-scale structure
Bonvin, Camille
2014-12-01
We present a fully relativistic calculation of the observed galaxy number counts in the linear regime. We show that besides the density fluctuations and redshift-space distortions, various relativistic effects contribute to observations at large scales. These effects all have the same physical origin: they result from the fact that our coordinate system, namely the galaxy redshift and the incoming photons’ direction, is distorted by inhomogeneities in our Universe. We then discuss the impact of the relativistic effects on the angular power spectrum and on the two-point correlation function in configuration space. We show that the latter is very well adapted to isolate the relativistic effects since it naturally makes use of the symmetries of the different contributions. In particular, we discuss how the Doppler effect and the gravitational redshift distortions can be isolated by looking for a dipole in the cross-correlation function between a bright and a faint population of galaxies.
Surface incompressibility from semiclassical relativistic mean field calculations
International Nuclear Information System (INIS)
Patra, S.K.; Centelles, M.; Vinas, X.; Estal, M. del
2002-01-01
By using the scaling method and the Thomas-Fermi and extended Thomas-Fermi approaches to relativistic mean field theory the surface contribution to the leptodermous expansion of the finite nuclei incompressibility K A has been self-consistently computed. The validity of the simplest expansion, which contains volume, volume-symmetry, surface, and Coulomb terms, is examined by comparing it with self-consistent results of K A for some currently used nonlinear σ-ω parameter sets. A numerical estimate of higher-order contributions to the leptodermous expansion, namely, the curvature and surface-symmetry terms, is made
Relativistic impulse approximation and deuteron spin structure
International Nuclear Information System (INIS)
Tokarev, M.V.
1992-01-01
The fragmentation processes were considered of tensor- and vector-polarized deuterons to protons in the framework of the covariant approach in the light cone variables on the basis of the relativistic deuteron wave function with one nucleon on-mass shell. The experimental verification of predicted dependences of T 20 and K is of interest for the research of the momentum and spin distributions of high momentum deuteron constituents. 21 refs.; 6 figs
Experimental determination of the relativistic fine structure splitting in a pionic atom
International Nuclear Information System (INIS)
Wang, K.-C.; Boehm, F.; Hahn, A.A.; Henrikson, H.E.; Miller, J.P.; Powers, R.J.; Vogel, P.; Vuilleumier, J.-L.; Kunselman, R.
1978-01-01
Using a high-resolution crystal spectrometer, the authors have measured the energy splitting of the pionic 5g-4f and 5f-4d transitions in Ti. The observed fine structure splitting agrees, within the experimental error of 3%, with the splitting arising from the calculated relativistic term and other small corrections for spinless particles. (Auth.)
International Nuclear Information System (INIS)
Cheng, K.T.; Chen, M.H.; Johnson, W.R.
1994-04-01
A new relativistic configuration-interaction (CI) method using B-spline basis functions has been developed to study the correlation energies of two-electron heliumlike ions. Based on the relativistic no-pair Hamiltonian, the CI equation leads to a symmetric eigenvalue problem involving large, dense matrices. Davidson's method is used to obtain the lowest few eigenenergies and eigenfunctions. Results on transition energies and finite structure splittings for heliumlike ions are in very good agreement with experiment throughout the periodic table
International Nuclear Information System (INIS)
Barut, A.O.; Salamin, Y.I.
1989-07-01
We present a simple approach to the relativistic calculation of the rates of spontaneous emission starting from the Heisenberg picture formula for the power radiated by a charged particle undergoing acceleration, and evaluate atomic decay rates using relativistic Dirac-Coulomb wavefunctions. The spin of the electron, embedded in its relativistic wavefunction, is shown to correctly provide the two polarization states of the emitted radiation. We discuss selection rules and calculate the Hydrogen 2 P → 1 S transition rate, among others, to be Γ = (6.2650 ± 0.0007)x10 8 s -1 in good agreement with the full field theory calculation as well as with experiment. (author). 14 refs
International Nuclear Information System (INIS)
Mani, B. K.; Angom, D.; Latha, K. V. P.
2009-01-01
We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.
Electronic structure of molecules using relativistic effective core potentials
International Nuclear Information System (INIS)
Hay, P.J.
1983-01-01
In this review an approach is outlined for studying molecules containing heavy atoms with the use of relativistic effective core potentials (RECP's). These potentials play the dual roles of (1) replacing the chemically-inert core electrons and (2) incorporating the mass velocity and Darwin term into a one-electron effective potential. This reduces the problem to a valence-electron problem and avoids computation of additional matrix elements involving relativistic operators. The spin-orbit effects are subsequently included using the molecular orbitals derived from the RECP calculation as a basis
Relativistic QRPA Calculation of β-Decay Rates of r-process Nuclei
International Nuclear Information System (INIS)
Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.; Ring, P.
2009-01-01
A systematic, fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Analysis is performed on a large number of nuclei from the valley of β stability towards the neutron drip-line. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA (pn-RQRPA) using the same interaction that was used in the RHB equations.
International Nuclear Information System (INIS)
Kaltsoyannis, N.
1998-01-01
For pt.II see J. Organomet. Chem., vol.528, p.19, 1997. The four f→f transition energies of the single 5f-based electron of PaX 6 2- (X=F, Cl, Br, I) have been calculated using quasi-relativistic local density functional theory. Excellent agreement ( -1 ) between theory and experiment is obtained for PaCl 6 2- , PaBr 6 2- and PaI 6 2- by variation of the value of α in the Xα exchange-only functional. In contrast, more sophisticated calculational methods including non-local corrections fail to reproduce the experiments well. The PaF 6 2- results are less impressive (up to 1000 cm -1 discrepancy), possibly due to non-aufbau orbital occupations for certain values of α. The values of α employed lie in the range 0.79-0.85, somewhat higher than the most widely used value of 0.7. The theoretical basis for using such values is discussed. (orig.)
International Nuclear Information System (INIS)
Parvazian, A.; Javani, A.
2010-01-01
Fast ignition is a new method for inertial confinement fusion in which the compression and ignition steps are separated. In the first stage, fuel is compressed by laser or ion beams. In the second phase, relativistic electrons are generated by pettawat laser in the fuel. Also, in the second phase 5-35 MeV protons can be generated in the fuel. Electrons or protons can penetrate in to the ultra-dense fuel and deposit their energy in the fuel. More recently, cylindrical rather than spherical fuel chambers with magnetic control in the plasma domain have been also considered. This is called magnetized target fusion. Magnetic field has effects on relativistic electrons energy deposition rate in fuel. In this work, fast ignition method in cylindrical fuel chambers is investigated and transportation of the relativistic electrons and protons is calculated using MCNPX and FLUKA codes with 0.25 and 0.5 tesla magnetic field in single and dual hot spot. Furthermore, the transfer rate of relativistic electrons and high energy protons to the fuel and fusion gain are calculated. The results show that the presence of external magnetic field guarantees higher fusion gain, and relativistic electrons are much more appropriate objects for ignition. Magnetized target fusion in dual hot spot can be considered as an appropriate substitution for the current inertial confinement fusion techniques.
Directory of Open Access Journals (Sweden)
A Parvazian
2010-12-01
Full Text Available Fast ignition is a new method for inertial confinement fusion (ICF in which the compression and ignition steps are separated. In the first stage, fuel is compressed by laser or ion beams. In the second phase, relativistic electrons are generated by pettawat laser in the fuel. Also, in the second phase 5-35 MeV protons can be generated in the fuel. Electrons or protons can penetrate in to the ultra-dense fuel and deposit their energy in the fuel . More recently, cylindrical rather than spherical fuel chambers with magnetic control in the plasma domain have been also considered. This is called magnetized target fusion (MTF. Magnetic field has effects on relativistic electrons energy deposition rate in fuel. In this work, fast ignition method in cylindrical fuel chambers is investigated and transportation of the relativistic electrons and protons is calculated using MCNPX and FLUKA codes with 0. 25 and 0. 5 tesla magnetic field in single and dual hot spot. Furthermore, the transfer rate of relativistic electrons and high energy protons to the fuel and fusion gain are calculated. The results show that the presence of external magnetic field guarantees higher fusion gain, and relativistic electrons are much more appropriate objects for ignition. MTF in dual hot spot can be considered as an appropriate substitution for the current ICF techniques.
The cosmic-ray shock structure problem for relativistic shocks
Webb, G. M.
1985-01-01
The time asymptotic behaviour of a relativistic (parallel) shock wave significantly modified by the diffusive acceleration of cosmic-rays is investigated by means of relativistic hydrodynamical equations for both the cosmic-rays and thermal gas. The form of the shock structure equation and the dispersion relation for both long and short wavelength waves in the system are obtained. The dependence of the shock acceleration efficiency on the upstream fluid spped, long wavelength Mach number and the ratio N = P sub co/cP sub co+P sub go)(Psub co and P sub go are the upstream cosmic-ray and thermal gas pressures respectively) are studied.
Non-relativistic conformal symmetries and Newton-Cartan structures
International Nuclear Information System (INIS)
Duval, C; Horvathy, P A
2009-01-01
This paper provides us with a unifying classification of the conformal infinitesimal symmetries of non-relativistic Newton-Cartan spacetime. The Lie algebras of non-relativistic conformal transformations are introduced via the Galilei structure. They form a family of infinite-dimensional Lie algebras labeled by a rational 'dynamical exponent', z. The Schroedinger-Virasoro algebra of Henkel et al corresponds to z = 2. Viewed as projective Newton-Cartan symmetries, they yield, for timelike geodesics, the usual Schroedinger Lie algebra, for which z = 2. For lightlike geodesics, they yield, in turn, the Conformal Galilean Algebra (CGA) of Lukierski, Stichel and Zakrzewski (alias 'alt' of Henkel), with z = 1. Physical systems realizing these symmetries include, e.g. classical systems of massive and massless non-relativistic particles, and also hydrodynamics, as well as Galilean electromagnetism.
Workshop on foundations of the relativistic theory of atomic structure
International Nuclear Information System (INIS)
1981-03-01
The conference is an attempt to gather state-of-the-art information to understand the theory of relativistic atomic structure beyond the framework of the original Dirac theory. Abstracts of twenty articles from the conference were prepared separately for the data base
A calculation technique of passing of a powerful relativistic beam through substance
International Nuclear Information System (INIS)
Pobitko, A.I.; Sal'nikov, L.I.; Sukhovitskij, E.Sh.
1995-01-01
The calculation algorithm of passing powerful relativistic beam through substance is developed. Algorithm of calculation is separated on the following problems: 1) a trial charge movement in electromagnetic field of the cylindrical geometry; 2) a computing of own electromagnetic field arising at movement of a particle heavy-current beam in a target; 3) accounting of an interaction of a beam with target atoms; 4) accounting of change of the target properties in a time; 5) geometry and construction of an iterative procedure of calculation. The calculation of passing heavy-current beams of charged particles for transient case is carried out by Monte Carlo method. A conclusion of equations of movement trial charge and technique of calculation own electromagnetic field of the powerful relativistic beam at passing through substance are resulted. 6 refs
Relativistic quasiparticle random-phase approximation calculation of total muon capture rates
International Nuclear Information System (INIS)
Marketin, T.; Paar, N.; Niksic, T.; Vretenar, D.
2009-01-01
The relativistic proton-neutron quasiparticle random phase approximation (pn-RQRPA) is applied in the calculation of total muon capture rates on a large set of nuclei from 12 C to 244 Pu, for which experimental values are available. The microscopic theoretical framework is based on the relativistic Hartree-Bogoliubov (RHB) model for the nuclear ground state, and transitions to excited states are calculated using the pn-RQRPA. The calculation is fully consistent, i.e., the same interactions are used both in the RHB equations that determine the quasiparticle basis, and in the matrix equations of the pn-RQRPA. The calculated capture rates are sensitive to the in-medium quenching of the axial-vector coupling constant. By reducing this constant from its free-nucleon value g A =1.262 by 10% for all multipole transitions, the calculation reproduces the experimental muon capture rates to better than 10% accuracy.
Large fragment production calculations in relativistic heavy-ion reactions
International Nuclear Information System (INIS)
Seixas de Oliveira, L.F.
1978-12-01
The abrasion-ablation model is briefly described and then used to calculate cross sections for production of large fragments resulting from target or projectile fragmentation in high-energy heavy-ion collisions. The number of nucleons removed from the colliding nuclei in the abrasion stage and the excitation energy of the remaining fragments (primary products) are calculated with the geometrical picture of two different models: the fireball and the firestreak models. The charge-to-mass dispersion of the primary products is calculated using either a model which assumes no correlations between proton and neutron positions inside the nucleus (hypergeometric distribution) or a model based upon the zero-point oscillations of the giant dipole resonance (NUC-GDR). Standard Weisskopf--Ewing statistical evaporation calculations are used to calculate final product distributions. Results of the pure abrasion-ablation model are compared with a variety of experimental data. The comparisons show the insufficiency of the extra-surface energy term used in the abrasion calculations. A frictional spectator interaction (FSI) is introduced which increases the average excitation energy of the primary products, and improves the results considerably in most cases. Agreements and discrepancies of the results calculated with the different theoretical assumptions and the experimental data are studied. Of particular relevance is the possibility of observing nuclear ground-state correlations.Results of the recently completed experiment of fragmentation of 213 Mev/A 40 Ar projectiles are studied and shown not to be capable of answering that question unambiguously. But predictions for the upcoming 48 Ca fragmentation experiment clearly show the possibility of observing correlation effects. 78 references
Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes
DEFF Research Database (Denmark)
Haase, Pi Ariane Bresling; Repisky, Michal; Komorovsky, Stanislav
2018-01-01
We have investigated the performance of the most popular relativistic density functional theory methods, zeroth order regular approximation (ZORA) and 4-component Dirac-Kohn-Sham (DKS), in the calculation of the recently measured hyperfine coupling constants of ReIV and IrIV in their hexafluorido...
Analytical relativistic self-consistent-field calculations for atoms
International Nuclear Information System (INIS)
Barthelat, J.C.; Pelissier, M.; Durand, P.
1980-01-01
A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions
Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions
International Nuclear Information System (INIS)
Ishikawa, Y.; Quiney, H.M.
1993-01-01
A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence
Importance of self-consistency in relativistic continuum random-phase approximation calculations
International Nuclear Information System (INIS)
Yang Ding; Cao Ligang; Tian Yuan; Ma Zhongyu
2010-01-01
A fully consistent relativistic continuum random phase approximation (RCRPA) is constructed, where the contribution of the continuum spectrum to nuclear excitations is treated exactly by the single-particle Green's function technique. The full consistency of the calculations is achieved that the same effective Lagrangian is adopted for the ground state and the excited states. The negative energy states in the Dirac sea are also included in the single-particle Green's function in the no-sea approximation. The currents from the vector meson and photon exchanges and the Coulomb interaction in RCRPA are treated exactly. The spin-orbit interaction is included naturally in the relativistic frame. Numerical results of the RCRPA are checked with the constrained relativistic mean-field theory. We study the effects of the inconsistency, particularly the currents and Coulomb interaction in various collective multipole excitations.
Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon
2016-08-25
This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.
Spinor and isospinor structure of relativistic particle propagators
International Nuclear Information System (INIS)
Gitman, D.M.; Shvartsman, Sh.M.
1993-07-01
Representations by means of path integrals are used to find spinor and isospinor structure of relativistic particle propagators in external fields. For Dirac propagator in an external electromagnetic field all Grassmannian integrations are performed and a general result is presented via a bosonic path integral. The spinor structure of the integrand is given explicitly by its decomposition in the independent γ-matrix structures. A similar technique is used to get the isospinor structure of the scalar particle propagator in an external non-Abelian field. (author). 21 refs
International Nuclear Information System (INIS)
Theussl, L.; Noguera, S.; Amghar, A.; Desplanques, B.
2003-01-01
The effect of different boost expressions, pertinent to the instant, front and point forms of relativistic quantum mechanics, is considered for the calculation of the ground-state form factor of a two-body system in simple scalar models. Results with a Galilean boost as well as an explicitly covariant calculation based on the Bethe-Salpeter approach are given for comparison. It is found that the present so-called point-form calculations of form factors strongly deviate from all the other ones. This suggests that the formalism which underlies them requires further elaboration. A proposition in this sense is made. (author)
Calculation of high power relativistic beams with consideration of collision effects
International Nuclear Information System (INIS)
Sveshnikov, V.M.
1986-01-01
This paper considers the numerical calculation of relativistic charged particle beams moving in axisymmetric systems in which the presence of a residual neutral gas is possible. It is essential to consider phenomena related to collisions between charged particles and neutrals. Algorithms are constructed for numerical modeling of ionization processes within the framework of the ERA program complex. Solutions of model and practical problems are presented as examples. Such problems were studied where ionization processes were considered by a more complex method requiring a greater volume of calculations but valid at lower pressures
Treating Coulomb exchange contributions in relativistic mean field calculations: why and how
International Nuclear Information System (INIS)
Giai, Nguyen Van; Liang, Haozhao; Gu, Huai-Qiang; Long, Wenhui; Meng, Jie
2014-01-01
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions (Fock terms) are numerically rather onerous to calculate. Although it is possible to somehow ‘mock up’ the effects of meson-induced exchange terms by adjusting the meson–nucleon couplings, the lack of Coulomb exchange contributions hampers the accuracy of predictions. In this work, we show that the Coulomb exchange effects can be easily included with good accuracy in a perturbative approach. Therefore, it would be desirable for future relativistic EDF models to incorporate Coulomb exchange effects, at least to some order of perturbation
Structure and applications of point form relativistic quantum mechanics
International Nuclear Information System (INIS)
Klink, W.H.
2003-01-01
The framework of point form relativistic quantum mechanics is used to construct mass and current operators for hadronic systems with finite degree of freedom. For the point form all of the interactions are in the four-momentum operator and, since Lorentz transformations are kinematic, the theory is manifestly covariant. In the Bakamjian-Thomas version of the point form the four-momentum operator is written as a product of the four-velocity operator and mass operator, where the mass operator is the sum of free and interacting mass operators. Interacting mass operators can be constructed from vertices, matrix elements of local field operators evaluated at the space-time point zero, where the states are eigenstates of the four-velocity. Applications include the study of the spectra and widths of vector mesons, viewed as bound states of quark-antiquark pairs. Besides mass operators, current operators are needed to compute form factors. Form factors are matrix elements of current operators on mass operator eigenstates and are often calculated with one-body current operators (in the point form this is called the point form spectator approximation); but in a properly relativistic theory there must also be many-body current operators. Minimal currents needed to satisfy current conservation in the presence of hadronic interactions (called dynamically determined currents) are shown to be easily calculated in the point form. (author)
Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei
International Nuclear Information System (INIS)
Koepf, W.; Barreiro, L.A.
1996-01-01
Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs
Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth
2015-08-11
We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.
Calculations of relativistic effects in atoms and molecules from the Schroedinger wave function
International Nuclear Information System (INIS)
Detrich, J.H.; Roothaan, C.C.J.
1981-01-01
The traditional method for dealing with relativistic effects in atoms and molecules consists of a somewhat heuristic combination of quantum electrodynamics and a many-electron quantum mechanics generalized from the one-electron Dirac theory. On the whole, results calculated from this theory agree with experimental data. Nevertheless, the theory is by no means entirely satisfactory; in its development, certain ambiguities and divergencies must be resolved by somewhat arbitrary and/or questionable means. This paper illuminates - and sidesteps - some of the more questionable aspects of the traditional method, by reformulating electromagnetic interactions between particles in a different way
Relativistic calculations of screening parameters and atomic radii of neutral atoms
Guerra, M.; Amaro, P.; Santos, J. P.; Indelicato, P.
2017-09-01
Calculations of the effective nuclear charge for elements with 1 ≤ Z ≤ 118 have been performed in a Dirac-Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.
General relativistic effects in the structure of massive white dwarfs
Carvalho, G. A.; Marinho, R. M.; Malheiro, M.
2018-04-01
In this work we investigate the structure of white dwarfs using the Tolman-Oppenheimer-Volkoff equations and compare our results with those obtained from Newtonian equations of gravitation in order to put in evidence the importance of general relativity (GR) for the structure of such stars. We consider in this work for the matter inside white dwarfs two equations of state, frequently found in the literature, namely, the Chandrasekhar and Salpeter equations of state. We find that using Newtonian equilibrium equations, the radii of massive white dwarfs (M>1.3M_{⊙ }) are overestimated in comparison with GR outcomes. For a mass of 1.415M_{⊙ } the white dwarf radius predicted by GR is about 33% smaller than the Newtonian one. Hence, in this case, for the surface gravity the difference between the general relativistic and Newtonian outcomes is about 65%. We depict the general relativistic mass-radius diagrams as M/M_{⊙ }=R/(a+bR+cR^2+dR^3+kR^4), where a, b, c and d are parameters obtained from a fitting procedure of the numerical results and k=(2.08× 10^{-6}R_{⊙ })^{-1}, being R_{⊙ } the radius of the Sun in km. Lastly, we point out that GR plays an important role to determine any physical quantity that depends, simultaneously, on the mass and radius of massive white dwarfs.
Relativistic QRPA calculation of β-decay rates of r-process nuclei
International Nuclear Information System (INIS)
Marketin, T.; Paar, N.; Niksic, T.
2009-01-01
The rapid neutron-capture process (r-process) is responsible for the creation of many nuclei heavier than iron. To describe the r-process, precise data is needed on a large number of neutron-rich nuclei, most of which are not experimentally reachable. One crucial parameter in modeling the nucleosynthesis are the half-lives of the nuclei through which the r-process runs. Therefore, it is of great importance to develop a reliable predictive model which can be applied to the decay of exotic nuclei. A fully self-consistent calculation of β-decay rates is presented, based on a microscopic theoretical framework. Nuclear ground state is determined using the Relativistic Hartree-Bogoliubov (RHB) model with density-dependent meson-nucleon coupling constants. Momentum dependent terms are also included to improve the density of single-particle states around the Fermi level via an increase of the effective nucleon mass [1]. Transition rates are calculated within the proton-neutron relativistic quasiparticle RPA using the same interaction that was used in the RHB equations. In this way no additional parameters are introduced in the RPA calculation. Weak interaction rates are calculated using the current-current formalism previously employed in the study of other astrophysically significant weak processes [2,3], which systematically includes the contributions of forbidden transitions. This theoretical framework will be utilized to study the contributions of forbidden transitions to the total decay rate in several mass regions. We will compare the calculated half-lives for several isotopic chains with previous calculations and experimental data and discuss possible improvements to the model.(author)
Breit–Pauli atomic structure calculations for Fe XI
International Nuclear Information System (INIS)
Aggarwal, Sunny; Singh, Jagjit; Mohan, Man
2013-01-01
Energy levels, oscillator strengths, and transition probabilities are calculated for the lowest-lying 165 energy levels of Fe XI using configuration-interaction wavefunctions. The calculations include all the major correlation effects. Relativistic effects are included in the Breit–Pauli approximation by adding mass-correction, Darwin, and spin–orbit interaction terms to the non-relativistic Hamiltonian. For comparison with the calculated ab initio energy levels, we have also calculated the energy levels by using the fully relativistic multiconfiguration Dirac–Fock method. The calculated results are in close agreement with the National Institute of Standards and Technology compilation and other available results. New results are predicted for many of the levels belonging to the 3s3p 4 3d and 3s3p 3 3d 2 configurations, which are very important in astrophysics, relevant, for example, to the recent observations by the Hinode spacecraft. We expect that our extensive calculations will be useful to experimentalists in identifying the fine structure levels in their future work
Calculation of radiative opacity of plasma mixtures using a relativistic screened hydrogenic model
International Nuclear Information System (INIS)
Mendoza, M.A.; Rubiano, J.G.; Gil, J.M.; Rodríguez, R.; Florido, R.; Espinosa, G.; Martel, P.; Mínguez, E.
2014-01-01
We present the code ATMED based on an average atom model and conceived for fast computing the population distribution and radiative properties of hot and dense single and multicomponent plasmas under LTE conditions. A relativistic screened hydrogenic model (RSHM), built on a new set of universal constants considering j-splitting, is used to calculate the required atomic data. The opacity model includes radiative bound–bound, bound–free, free–free, and scattering processes. Bound–bound line-shape function has contributions from natural, Doppler and electron-impact broadenings. An additional dielectronic broadening to account for fluctuations in the average level populations has been included, which improves substantially the Rosseland mean opacity results. To illustrate the main features of the code and its capabilities, calculations of several fundamental quantities of one-component plasmas and mixtures are presented, and a comparison with previously published data is performed. Results are satisfactorily compared with those predicted by more elaborate codes. - Highlights: • A new opacity code, ATMED, based on the average atom approximation is presented. • Atomic data are computed by means of a relativistic screened hydrogenic model. • An effective bound level degeneracy is included for accounting pressure ionization. • A new dielectronic line broadening is included to improve the mean opacities. • ATMED has the possibility to handle with single element and multicomponent plasmas
Calculation of hyperfine structure constants of small molecules using
Indian Academy of Sciences (India)
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values ...
A fully relativistic approach for calculating atomic data for highly charged ions
Energy Technology Data Exchange (ETDEWEB)
Zhang, Hong Lin [Los Alamos National Laboratory; Fontes, Christopher J [Los Alamos National Laboratory; Sampson, Douglas H [PENNSYLVANIA STATE UNIV
2009-01-01
We present a review of our fully relativistic approach to calculating atomic data for highly charged ions, highlighting a research effort that spans twenty years. Detailed discussions of both theoretical and numerical techniques are provided. Our basic approach is expected to provide accurate results for ions that range from approximately half ionized to fully stripped. Options for improving the accuracy and range of validity of this approach are also discussed. In developing numerical methods for calculating data within this framework, considerable emphasis is placed on techniques that are robust and efficient. A variety of fundamental processes are considered including: photoexcitation, electron-impact excitation, electron-impact ionization, autoionization, electron capture, photoionization and photorecombination. Resonance contributions to a variety of these processes are also considered, including discussions of autoionization, electron capture and dielectronic recombination. Ample numerical examples are provided in order to illustrate the approach and to demonstrate its usefulness in providing data for large-scale plasma modeling.
Calculations of nucleon structure functions
International Nuclear Information System (INIS)
Signal, A.I.
1990-01-01
We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)
Experimental determination of the relativistic fine-structure splitting in pionic Ti and Fe atoms
International Nuclear Information System (INIS)
Wang, K.; Boehm, F.; Bovet, E.; Hahn, A.A.; Henrikson, H.E.; Miller, J.P.; Powers, R.J.; Vogel, P.; Vuilleumier, J.; Kunselman, A.R.
1980-01-01
Using a high-resolution crystal spectrometer we have measured the relativistic angular-momentum splittings of the 5g-4f and 5f-4d transitions in pionic Ti and Fe atoms. The observed fine-structure splittings of 85.3 +- 3.0 eV in π - Ti and 158.5 +- 7.8 eV in π - Fe agree with the calculated splittings of 88.5 and 167.6 eV, respectively, arising from the Klein-Gordon equation and from small corrections due to vacuum polarization, strong interaction, and electron screening
Relativistic many-body theory of atomic structures
International Nuclear Information System (INIS)
Cheng, K.T.
1983-01-01
The main objective of this program is to improve our understanding of the effect of relativity and electron correlations on atomic processes. Current efforts include hyperfine structure (hfs) studies using the multiconfiguration Dirac-Fock (MCDF) technique. Atomic hfs are known to be sensitive to relativity and electron correlations, and provide important tests of relativistic atomic many-body theories. Preliminary results on the hfs of the 4f 12 3 H ground state of 68 Er 167 are shown and are in good agreement with experiment. This shows that the MCDF technique can be an efficient and powerful method for atomic hfs studies. Further tests of this method are in progress. We are also studying the absorption spectra for Xe-like ions in the region of 4d → nf, epsilonf transitions
Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L; Malkin, Vladimir G
2013-12-27
A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of density functional theory (DFT), providing the best DFT framework for property calculations of open-shell species. The evaluation of paramagnetic nuclear magnetic resonance (pNMR) tensors reduces to the calculation of electronic g tensors, hyperfine coupling tensors, and NMR shielding tensors. For all properties, modern four-component formulations were adopted. The use of both restricted kinetically and magnetically balanced basis sets along with gauge-including atomic orbitals ensures rapid basis-set convergence. These approaches are exact in the framework of the Dirac-Coulomb Hamiltonian, thus providing useful reference data for more approximate methods. Benchmark calculations on Ru(III) complexes demonstrate good performance of the method in reproducing experimental data and also its applicability to chemically relevant medium-sized systems. Decomposition of the temperature-dependent part of the pNMR tensor into the traditional contact and pseudocontact terms is proposed.
International Nuclear Information System (INIS)
Rubinstein, J.E.
1976-01-01
Circle Feynman diagrams for a specific permutation of variables along with their corresponding algebraic expressions are presented to evaluate [H] 2 for proton-proton electron-positron pair production. A Monte Carlo integration technique is introduced and is used to set up the multiple integral expression for the total pair production cross section. The technique is first applied to the Compton scattering problem and then to an arbitrary multiple integral. The relativistic total cross section for proton-proton electron-positron pair production was calculated for eight different values of incident proton energy. A variety of differential cross sections were calculated for the above energies. Angular differential cross section distributions are presented for the electron, positron, and proton. Invariant mass differential cross section distributions are done both with and without the presence of [H] 2 . Both WGHT and log 10 (TOTAL) distributions were also obtained. The general behavioral trends of the total and differential cross sections for proton-proton electron-positron pair production are presented. The range of validity for this calculation is from 0 to about 200 MeV
International Nuclear Information System (INIS)
Suo, Bingbing; Yu, Yan-Mei; Han, Huixian
2015-01-01
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths
Scalar Relativistic Study of the Structure of Rhodium Acetate
Directory of Open Access Journals (Sweden)
Emily E. Edwards
2004-01-01
Full Text Available Abstract: Rhodium acetate, related rhodium carboxylates, and rhodium amide complexes are powerful catalysts for carbene chemistry. They readily promote the decomposition of diazo compounds and transfer the resulting carbene to a variety of substrates. There have been several quantum chemistry studies of these compounds, particularly of the acetate. These have all used non-relativistic methods, and all have shown optimized Rh-Rh bond lengths significantly longer than the experimental value. In this study we have surveyed several scalar relativistic DFT methods using Gaussian, Slater, and numerical basis functions (in DGAUSS, ADF, and DMOL3. Several combinations of exchange-correlation functionals with relativistic and non-relativistic effective core potentials (ECP were investigated, as were non-relativistic and all electron scalar relativistic methods. The combination of the PW91 exchange and PW91 correlation functional with the Christiansen-Ermler ECP gave the best results: 2.3918 ÃƒÂ… compared to the experimental value of 2.3855Ã‚Â±0.0005 ÃƒÂ….
Stellar structure and compact objects before 1940: Towards relativistic astrophysics
Bonolis, Luisa
2017-06-01
Since the mid-1920s, different strands of research used stars as "physics laboratories" for investigating the nature of matter under extreme densities and pressures, impossible to realize on Earth. To trace this process this paper is following the evolution of the concept of a dense core in stars, which was important both for an understanding of stellar evolution and as a testing ground for the fast-evolving field of nuclear physics. In spite of the divide between physicists and astrophysicists, some key actors working in the cross-fertilized soil of overlapping but different scientific cultures formulated models and tentative theories that gradually evolved into more realistic and structured astrophysical objects. These investigations culminated in the first contact with general relativity in 1939, when J. Robert Oppenheimer and his students George Volkoff and Hartland Snyder systematically applied the theory to the dense core of a collapsing neutron star. This pioneering application of Einstein's theory to an astrophysical compact object can be regarded as a milestone in the path eventually leading to the emergence of relativistic astrophysics in the early 1960s.
Scaling for deuteron structure functions in a relativistic light-front model
International Nuclear Information System (INIS)
Polyzou, W.N.; Gloeckle, W.
1996-01-01
Scaling limits of the structure functions [B.D. Keister, Phys. Rev. C 37, 1765 (1988)], W 1 and W 2 , are studied in a relativistic model of the two-nucleon system. The relativistic model is defined by a unitary representation, U(Λ,a), of the Poincaracute e group which acts on the Hilbert space of two spinless nucleons. The representation is in Dirac close-quote s [P.A.M. Dirac, Rev. Mod. Phys. 21, 392 (1949)] light-front formulation of relativistic quantum mechanics and is designed to give the experimental deuteron mass and n-p scattering length. A model hadronic current operator that is conserved and covariant with respect to this representation is used to define the structure tensor. This work is the first step in a relativistic extension of the results of Hueber, Gloeckle, and Boemelburg. The nonrelativistic limit of the model is shown to be consistent with the nonrelativistic model of Hueber, Gloeckle, and Boemelburg. [D. Hueber et al. Phys. Rev. C 42, 2342 (1990)]. The relativistic and nonrelativistic scaling limits, for both Bjorken and y scaling are compared. The interpretation of y scaling in the relativistic model is studied critically. The standard interpretation of y scaling requires a soft wave function which is not realized in this model. The scaling limits in both the relativistic and nonrelativistic case are related to probability distributions associated with the target deuteron. copyright 1996 The American Physical Society
International Nuclear Information System (INIS)
Higuchi, M.; Onuki, Y.; Osaka Univ., Toyonaka; Hasegawa, A.
1998-01-01
A new single-particle equation of the Kohn-Sham-Dirac type is derived from a relativistic current- and spin-density functional theory (RCSDFT), and is here applied to the calculations of the atomic structures of the rare-earth elements. Both the relativistic effects and the magnetic effects are taken into account on an equal footing, and the numerical calculation is carried out by modifying the method of Cortona et al. Because of the presence of the effective magnetic field, the degeneracies in all orbits are completely resolved like the Zeeman splittings. Total spin and orbital angular momenta over all the occupied states are shown to agree reasonably well with the Hund's rules for the rare-earth ions. (orig.)
International Nuclear Information System (INIS)
Wang Ying; Yuan Chengxun; Gao Ruilin; Zhou Zhongxiang
2012-01-01
Theoretical investigations of a Gaussian laser beam propagating in relativistic plasmas have been performed with the WKB method and complex eikonal function. We consider the relativistic nonlinearity induced by intense laser beam, and present the relativistically generalized forms of the plasma frequency and electron collision frequency in plasmas. The coupled differential equations describing the propagation variations of laser beam are derived and numerically solved. The obtained simulation results present the similar variation tendency with experiments. By changing the plasma density, we theoretically analyze the feasibility of using a plasmas slab of a fixed thickness to compress the laser beam-width and acquire the focused laser intensity. The present work complements the relativistic correction of the electron collision frequency with reasonable derivations, promotes the theoretical approaching to experiments and provides effective instructions to the practical laser-plasma interactions.
Relativistic Processes and the Internal Structure of Neutron Stars
International Nuclear Information System (INIS)
Alvarez-Castillo, D. E.; Kubis, S.
2011-01-01
Models for the internal composition of Dense Compact Stars are reviewed as well as macroscopic properties derived by observations of relativistic processes. Modeling of pure neutron matter Neutron Stars is presented and crust properties are studied by means of a two fluid model.
Błoński, Piotr; Hafner, Jürgen
2014-04-09
The structural and magnetic properties of mixed PtCo, PtFe, and IrCo dimers in the gas phase and supported on a free-standing graphene layer have been calculated using density-functional theory, both in the scalar-relativistic limit and self-consistently including spin-orbit coupling. The influence of the strong magnetic moments of the 3d atoms on the spin and orbital moments of the 5d atoms, and the influence of the strong spin-orbit coupling contributed by the 5d atom on the orbital moments of the 3d atoms have been studied in detail. The magnetic anisotropy energy is found to depend very sensitively on the nature of the eigenstates in the vicinity of the Fermi level, as determined by band filling, exchange splitting and spin-orbit coupling. The large magnetic anisotropy energy of free PtCo and IrCo dimers relative to the easy direction parallel to the dimer axis is coupled to a strong anisotropy of the orbital magnetic moments of the Co atom for both dimers, and also on the Ir atom in IrCo. In contrast the PtFe dimer shows a weak perpendicular anisotropy and only small spin and orbital anisotropies of opposite sign on the two atoms. For dimers supported on graphene, the strong binding within the dimer and the stronger interaction of the 3d atom with the substrate stabilizes an upright geometry. Spin and orbital moments on the 3d atom are strongly quenched, but due to the weaker binding within the dimer the properties of the 5d atom are more free-atom-like with increased spin and orbital moments. The changes in the magnetic moment are reflected in the structure of the electronic eigenstates near the Fermi level, for all three dimers the easy magnetic direction is now parallel to the dimer axis and perpendicular to the graphene layer. The already very large magnetic anisotropy energy (MAE) of IrCo is further enhanced by the interaction with the support, the MAE of PtFe changes sign, and that of the PtCo dimer is reduced. These changes are discussed in relation to
Relativistic Dirac-Fock and many-body perturbation calculations on He, He-like ions, Ne, and Ar
International Nuclear Information System (INIS)
Ishikawa, Y.
1990-01-01
Relativistic Dirac-Fock and diagrammatic many-body perturbation-theory calculations have been performed on He, several He-like ions, Ne, and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. A solution of the Dirac-Fock equations is obtained by analytic expansion in basis sets of Gaussian-type functions. Many-body perturbation improvements of Coulomb correlation are done to third order
International Nuclear Information System (INIS)
Paar, N.; Vretenar, D.; Marketin, T.; Ring, P.
2008-01-01
Inclusive neutrino-nucleus cross sections are calculated using a consistent relativistic mean-field theoretical framework. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described with the relativistic Hartree-Bogoliubov model, and the relevant transitions to excited nuclear states are calculated in the relativistic quasiparticle random-phase approximation. Illustrative test calculations are performed for charged-current neutrino reactions on 12 C, 16 O, 56 Fe, and 208 Pb, and results compared with previous studies and available data. Through the use of the experimental neutrino fluxes, the averaged cross sections are evaluated for nuclei of interest for neutrino detectors. We analyze the total neutrino-nucleus cross sections and the evolution of the contribution of the different multipole excitations as a function of neutrino energy. The cross sections for reactions of supernova neutrinos on 16 O and 208 Pb target nuclei are analyzed as functions of the temperature and chemical potential
Polarization and Structure of Relativistic Parsec-Scale AGN Jets
International Nuclear Information System (INIS)
Lyutikov, M
2004-01-01
We consider the polarization properties of optically thin synchrotron radiation emitted by relativistically moving electron-positron jets carrying large-scale helical magnetic fields. In our model, the jet is cylindrical, and the emitting plasma moves parallel to the jet axis with a characteristic Lorentz factor Λ. We draw attention to the strong influence that the bulk relativistic motion of the emitting relativistic particles has on the observed polarization. Our computations predict and explain the following behavior. (1) For jets unresolved in the direction perpendicular to their direction of propagation, the position angle of the electric vector of the linear polarization has a bimodal distribution, being oriented either parallel or perpendicular to the jet. (2) If an ultra-relativistic jet with Λ >> 1 whose axis makes a small angle to the line of sight, θ ∼ 1/Λ, experiences a relatively small change in the direction of propagation, velocity or pitch angle of the magnetic fields, the polarization is likely to remain parallel or perpendicular; on the other hand, in some cases, the degree of polarization can exhibit large variations and the polarization position angle can experience abrupt 90 o changes. This change is more likely to occur in jets with flatter spectra. (3) In order for the jet polarization to be oriented along the jet axis, the intrinsic toroidal magnetic field (in the frame of the jet) should be of the order of or stronger than the intrinsic poloidal field; in this case, the highly relativistic motion of the jet implies that, in the observer's frame, the jet is strongly dominated by the toroidal magnetic field B φ /B z (ge) Λ. (4) The emission-weighted average pitch angle of the intrinsic helical field in the jet must not be too small to produce polarization along the jet axis. In force-free jets with a smooth distribution of emissivities, the emission should be generated in a limited range of radii not too close to the jet core. (5) For
Global nuclear-structure calculations
International Nuclear Information System (INIS)
Moeller, P.; Nix, J.R.
1990-01-01
The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε 2 and ε 4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential
Calculation of β-decay rates in a relativistic model with momentum-dependent self-energies
International Nuclear Information System (INIS)
Marketin, T.; Vretenar, D.; Ring, P.
2007-01-01
The relativistic proton-neutron quasiparticle random phase approximation (PN-RQRPA) is applied in the calculation of β-decay half-lives of neutron-rich nuclei in the Z≅28 and Z≅50 regions. The study is based on the relativistic Hartree-Bogoliubov calculation of nuclear ground states, using effective Lagrangians with density-dependent meson-nucleon couplings, and also extended by the inclusion of couplings between the isoscalar meson fields and the derivatives of the nucleon fields. This leads to a linear momentum dependence of the scalar and vector nucleon self-energies. The residual QRPA interaction in the particle-hole channel includes the π+ρ exchange plus a Landau-Migdal term. The finite-range Gogny interaction is employed in the T=1 pairing channel, and the model also includes a proton-neutron particle-particle interaction. The results are compared with available data, and it is shown that an extension of the standard relativistic mean-field framework to include momentum-dependent nucleon self-energies naturally leads to an enhancement of the effective (Landau) nucleon mass, and thus to an improved PN-QRPA description of β - -decay rates
The cellular approach to band structure calculations
International Nuclear Information System (INIS)
Verwoerd, W.S.
1982-01-01
A short introduction to the cellular approach in band structure calculations is given. The linear cellular approach and its potantial applicability in surface structure calculations is given some consideration in particular
Software for relativistic atomic structure theory: The grasp project at oxford
International Nuclear Information System (INIS)
Parpia, F.A.; Grant, I.P.
1991-01-01
GRASP is an acronym for General-purpose Relativistic Atomic Structure Program. The objective of the GRASP project at Oxford is to produce user-friendly state-of-the-art multiconfiguration Dirac-Fock (MCDF) software packages for rleativistic atomic structure theory
Novel radio-frequency gun structures for ultrafast relativistic electron diffraction.
Musumeci, P; Faillace, L; Fukasawa, A; Moody, J T; O'Shea, B; Rosenzweig, J B; Scoby, C M
2009-08-01
Radio-frequency (RF) photoinjector-based relativistic ultrafast electron diffraction (UED) is a promising new technique that has the potential to probe structural changes at the atomic scale with sub-100 fs temporal resolution in a single shot. We analyze the limitations on the temporal and spatial resolution of this technique considering the operating parameters of a standard 1.6 cell RF gun (which is the RF photoinjector used for the first experimental tests of relativistic UED at Stanford Linear Accelerator Center; University of California, Los Angeles; Brookhaven National Laboratory), and study the possibility of employing novel RF structures to circumvent some of these limits.
International Nuclear Information System (INIS)
Rodriguez, R.; Gil, J.M.; Rubiano, J.G.; Florido, R.; Martel, P.; Minguez, E.
2005-01-01
Photoionization process is a subject of special importance in many areas of physics. Numerical methods must be used in order to obtain photoionization cross-sections for non-hydrogenic levels. The atomic data required to calculate them is huge so self-consistent calculations increase computing time considerably. Analytical potentials are a useful alternative because they avoid the iterative procedures typical in self-consistent models. In this work, we present a relativistic quantum calculation of photoionization cross-sections for isolated ions based on an analytical potential to obtain the required atomic data, which is valid both for hydrogenic and non-hydrogenic ions. Comparisons between our results and others obtained using either widely used analytical expressions for the cross-sections or more sophisticated calculations are done
Nuclear sub-structure in 112–122Ba nuclei within relativistic mean field theory
International Nuclear Information System (INIS)
Bhuyan, M.; Patra, S.K.; Arumugam, P.; Gupta, Raj K.
2011-01-01
Working within the framework of relativistic mean field theory, we study for the first time the clustering structure (nuclear sub-structure) of 112–122 Ba nuclei in an axially deformed cylindrical coordinate. We calculate the individual neutrons and protons density distributions for Ba-isotopes. From the analysis of the clustering configurations in total (neutrons-plus-protons) density distributions for various shapes of both the ground and excited states, we find different sub-structures inside the Ba nuclei considered here. The important step, carried out here for the first time, is the counting of number of protons and neutrons present in the clustering region(s). 12 C is shown to constitute the cluster configuration in prolate-deformed ground-states of 112–116 Ba and oblate-deformed first excited states of 118–122 Ba nuclei. Presence of other lighter clusters such as 2 H, 3 H and nuclei in the neighborhood of N = Z, 14 N, 34–36 Cl, 36 Ar and 42 Ca are also indicated in the ground and excited states of these nuclei. Cases with no cluster configuration are shown for 112–116 Ba in their first and second excited states. All these results are of interest for the observed intermediate-mass-fragments and fusion–fission processes, and the so far unobserved evaporation residues from the decaying Ba* compound nuclei formed in heavy ion reactions. (author)
Electronic structure and chemical properties of superheavy elements
Energy Technology Data Exchange (ETDEWEB)
Pershina, V [Gesellschaft fuer Schwerionenforschung (GSI), Helmholtzzentrum fuer Schwerionenforschung Gmbh (Germany)
2009-12-31
Relativistic electronic structure calculations of superheavy elements (Z>=104) are analyzed. Preference is given to those related to experimental research. The role of relativistic effects is discussed.
One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters
Slevinsky, R. M.; Temga, T.; Mouattamid, M.; Safouhi, H.
2010-06-01
The present work focuses on the analytical and numerical developments of first-order integrals involved in the relativistic calculation of the shielding tensor using exponential-type functions as a basis set of atomic orbitals. For the analytical development, we use the Fourier integral transformation and practical properties of spherical harmonics and the Rayleigh expansion of the plane wavefunctions. The Fourier transforms of the operators were derived in previous work and they are used for analytical development. In both the one- and two-center integrals, Cauchy's residue theorem is used in the final developments of the analytical expressions, which are shown to be accurate to machine precision.
One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters
Energy Technology Data Exchange (ETDEWEB)
Slevinsky, R M; Temga, T; Mouattamid, M; Safouhi, H, E-mail: hassan.safouhi@ualberta.c [Mathematical Section, Campus Saint-Jean, University of Alberta, 8406, 91 Street, Edmonton, Alberta T6C 4G9 (Canada)
2010-06-04
The present work focuses on the analytical and numerical developments of first-order integrals involved in the relativistic calculation of the shielding tensor using exponential-type functions as a basis set of atomic orbitals. For the analytical development, we use the Fourier integral transformation and practical properties of spherical harmonics and the Rayleigh expansion of the plane wavefunctions. The Fourier transforms of the operators were derived in previous work and they are used for analytical development. In both the one- and two-center integrals, Cauchy's residue theorem is used in the final developments of the analytical expressions, which are shown to be accurate to machine precision.
Techniques of nuclear structure calculations
International Nuclear Information System (INIS)
Dyson, R.D.
1967-04-01
The quasiparticle method for identical particles interacting through pairing forces has been extended by others for use with systems of neutrons and protons. The method is to project isospin from separately considered neutron and proton quasiparticle wavefunctions. This is discussed in detail, and it seems that the projection may not be important. Therefore unprojected quasiparticle wavefunctions are tried with some success as a basis of states in which to diagonalize a realistic nuclear Hamiltonian. Brief unrelated calculations on nuclei of mass 19 and the SU(3) classification of states in the p-f shell are also presented. (author)
Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun
2016-02-01
The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.
International Nuclear Information System (INIS)
Repisky, Michal; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.
2009-01-01
The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations
Hadron matrix elements of quark operators in the relativistic quark model, 2. Model calculation
Energy Technology Data Exchange (ETDEWEB)
Arisue, H; Bando, M; Toya, M [Kyoto Univ. (Japan). Dept. of Physics; Sugimoto, H
1979-11-01
Phenomenological studies of the matrix elements of two- and four-quark operators are made on the basis of relativistic independent quark model for typical three cases of the potentials: rigid wall, linearly rising and Coulomb-like potentials. The values of the matrix elements of two-quark operators are relatively well reproduced in each case, but those of four-quark operators prove to be too small in the independent particle treatment. It is suggested that the short-range two-quark correlations must be taken into account in order to improve the values of the matrix elements of the four-quark operators.
Energy Technology Data Exchange (ETDEWEB)
Kaneko, Masashi [Japan Atomic Energy Agency, Nuclear Science and Engineering Center (Japan); Yasuhara, Hiroki; Miyashita, Sunao; Nakashima, Satoru, E-mail: snaka@hiroshima-u.ac.jp [Hiroshima University, Graduate School of Science (Japan)
2017-11-15
The present study applies all-electron relativistic DFT calculation with Douglas-Kroll-Hess (DKH) Hamiltonian to each ten sets of Ru and Os compounds. We perform the benchmark investigation of three density functionals (BP86, B3LYP and B2PLYP) using segmented all-electron relativistically contracted (SARC) basis set with the experimental Mössbauer isomer shifts for {sup 99}Ru and {sup 189}Os nuclides. Geometry optimizations at BP86 theory of level locate the structure in a local minimum. We calculate the contact density to the wavefunction obtained by a single point calculation. All functionals show the good linear correlation with experimental isomer shifts for both {sup 99}Ru and {sup 189}Os. Especially, B3LYP functional gives a stronger correlation compared to BP86 and B2PLYP functionals. The comparison of contact density between SARC and well-tempered basis set (WTBS) indicated that the numerical convergence of contact density cannot be obtained, but the reproducibility is less sensitive to the choice of basis set. We also estimate the values of ΔR/R, which is an important nuclear constant, for {sup 99}Ru and {sup 189}Os nuclides by using the benchmark results. The sign of the calculated ΔR/R values is consistent with the predicted data for {sup 99}Ru and {sup 189}Os. We obtain computationally the ΔR/R values of {sup 99}Ru and {sup 189}Os (36.2 keV) as 2.35×10{sup −4} and −0.20×10{sup −4}, respectively, at B3LYP level for SARC basis set.
Final disposal room structural response calculations
International Nuclear Information System (INIS)
Stone, C.M.
1997-08-01
Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations
New version: GRASP2K relativistic atomic structure package
Jönsson, P.; Gaigalas, G.; Bieroń, J.; Fischer, C. Froese; Grant, I. P.
2013-09-01
, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 730252 No. of bytes in distributed program, including test data, etc.: 14808872 Distribution format: tar.gz Programming language: Fortran. Computer: Intel Xeon, 2.66 GHz. Operating system: Suse, Ubuntu, and Debian Linux 64-bit. RAM: 500 MB or more Classification: 2.1. Catalogue identifier of previous version: ADZL_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 597 Does the new version supersede the previous version?: Yes Nature of problem: Prediction of atomic properties — atomic energy levels, oscillator strengths, radiative decay rates, hyperfine structure parameters, Landé gJ-factors, and specific mass shift parameters — using a multiconfiguration Dirac-Hartree-Fock approach. Solution method: The computational method is the same as in the previous GRASP2K [1] version except that for v3 codes the njgraf library module [2] for recoupling has been replaced by librang [3,4]. Reasons for new version: New angular libraries with improved performance are available. Also methodology for transforming from jj- to LSJ-coupling has been developed. Summary of revisions: New angular libraries where the coefficients of fractional parentage have been extended to j=9/2, making calculations feasible for the lanthanides and actinides. Inclusion of a new program jj2lsj, which reports the percentage composition of the wave function in LSJ. Transition programs have been modified to produce a file of transition data with one record for each transition in the same format as Atsp2K [C. Froese Fischer, G. Tachiev, G. Gaigalas and M.R. Godefroid, Comput. Phys. Commun. 176 (2007) 559], which identifies each atomic state by the total energy and a label for the CSF with the largest expansion coefficient in LSJ intermediate coupling. Updated to 64-bit architecture. A
Trends in magnetism of free Rh clusters via relativistic ab-initio calculations.
Šipr, O; Ebert, H; Minár, J
2015-02-11
A fully relativistic ab-initio study on free Rh clusters of 13-135 atoms is performed to identify general trends concerning their magnetism and to check whether concepts which proved to be useful in interpreting magnetism of 3d metals are applicable to magnetism of 4d systems. We found that there is no systematic relation between local magnetic moments and coordination numbers. On the other hand, the Stoner model appears well-suited both as a criterion for the onset of magnetism and as a guide for the dependence of local magnetic moments on the site-resolved density of states at the Fermi level. Large orbital magnetic moments antiparallel to spin magnetic moments were found for some sites. The intra-atomic magnetic dipole Tz term can be quite large at certain sites but as a whole it is unlikely to affect the interpretation of x-ray magnetic circular dichroism experiments based on the sum rules.
The Hamiltonian structure of general relativistic perfect fluids
International Nuclear Information System (INIS)
Bao, D.; Houston Univ., TX; Marsden, J.; Walton, R.
1985-01-01
We show that the evolution equations for a perfect fluid coupled to general relativity in a general lapse and shift, are Hamiltonian relative to a certain Poisson structure. For the fluid variables, a Lie-Poisson structure associated to the dual of a semi-direct product Lie algebra is used, while the bracket for the gravitational variables has the usual canonical symplectic structure. The evolution is governed by a Hamiltonian which is equivalent to that obtained from a canonical analysis. The relationship of our Hamiltonian structure with other approaches in the literature, such as Clebsch potentials, Lagrangian to Eulerian transformations, and its use in clarifying linearization stability, are discussed. (orig.)
Effective interaction for relativistic mean-field theories of nuclear structure
International Nuclear Information System (INIS)
Ai, H.B.; Celenza, L.S.; Harindranath, A.; Shakin, C.M.
1987-01-01
We construct an effective interaction, which when treated in a relativistic Hartree-Fock approximation, reproduces rather accurately the nucleon self-energy in nuclear matter and the Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations. This effective interaction is constructed by adding Born terms, describing the exchange of pseudoparticles, to the Born terms of the Dirac-Hartree-Fock analysis. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation
Panda, R. N.; Sharma, Mahesh K.; Panigrahi, M.; Patra, S. K.
2018-06-01
We have examined the ground state properties of Al isotopes towards the proton rich side from A = 22 to 28 using the well known relativistic mean field (RMF) formalism with NLSH parameter set. The calculated results are compared with the predictions of finite range droplet model and experimental data. The calculation is extended to estimate the reaction cross section for ^{22-28}Al as projectiles with ^{12}C as target. The incident energy of the projectiles are taken as 950 MeV/nucleon, for both spherical and deformed RMF densities as inputs in the Glauber model approximation. Further investigation of enhanced values of total reaction cross section for ^{23}Al and ^{24}Al in comparison to rest of the isotopes indicates the proton skin structure of these isotopes. Specifically, the large value of root mean square radius and total reaction cross section of ^{23}Al could not be ruled out the formation of proton halo.
Connection of relativistic and nonrelativistic wave functions in the calculation of leptonic widths
International Nuclear Information System (INIS)
Durand, B.; Durand, L.
1984-01-01
We generalize our previous JWKB relations between the relativistic qq-bar wave function at the origin and (a) the inverse density of states of the qq-bar system and (b) the nonrelativistic qq-bar wave function at the origin, to the case of potentials with a Coulomb singularity. We show that the square of the Bethe-Salpeter wave function at the the origin is given approximately for 1 - states by for M/sub n/>2m/sub q/, where F(v) = (4πα/sub s//3v)[1-exp(-4πα /sub s//3v)] -1 is the usual Coulomb factor and g(v)approx. =1 is associated with the lowest-order gluonic radiative corrections. We present numerical evidence for the remarkable accuracy of these relations, which have important implications for the use of nonrelativistic potential models to describe quarkonium systems. We also discuss some subtleties in the v and α/sub s/ dependence of corrections to leptonic widths
Automated protein structure calculation from NMR data
International Nuclear Information System (INIS)
Williamson, Mike P.; Craven, C. Jeremy
2009-01-01
Current software is almost at the stage to permit completely automatic structure determination of small proteins of <15 kDa, from NMR spectra to structure validation with minimal user interaction. This goal is welcome, as it makes structure calculation more objective and therefore more easily validated, without any loss in the quality of the structures generated. Moreover, it releases expert spectroscopists to carry out research that cannot be automated. It should not take much further effort to extend automation to ca 20 kDa. However, there are technological barriers to further automation, of which the biggest are identified as: routines for peak picking; adoption and sharing of a common framework for structure calculation, including the assembly of an automated and trusted package for structure validation; and sample preparation, particularly for larger proteins. These barriers should be the main target for development of methodology for protein structure determination, particularly by structural genomics consortia
Comparison of the 12C(e,e'p) cross section at low momentum transfer with a relativistic calculation
International Nuclear Information System (INIS)
Tamae, T.; Sato, Y.; Yokokawa, T.; Asano, Y.; Kawabata, M.; Konno, O.; Nakagawa, I.; Nishikawa, I.; Hirota, K.; Yamazaki, H.; Kimura, R.; Miyase, H.; Tsubota, H.; Giusti, C.; Meucci, A.
2009-01-01
The (e,e ' p 0 ) cross section of 12 C has been measured at an energy transfer of 60 MeV and a momentum transfer of 104.4 MeV/c using a 197.5 MeV continuous electron beam. The cross section at missing momenta between 181.5 and 304.8 MeV/c obtained from the experiment is compared with theoretical calculations based on the relativistic distorted-wave impulse approximation with and without meson-exchange currents (MEC). The contribution of MEC due to the seagull current is large in the high-missing-momentum region, in particular for the longitudinal component. The cross sections calculated using three different current-conserving operators (cc1, cc2, and cc3) are similar, in contrast to the (γ,p) reaction, where the operators give very different results. The shape of the measured cross section is well described by the calculations, whereas its magnitude is slightly smaller than that described by the calculations.
Broyden's method in nuclear structure calculations
International Nuclear Information System (INIS)
Baran, Andrzej; Bulgac, Aurel; Forbes, Michael McNeil; Hagen, Gaute; Nazarewicz, Witold; Schunck, Nicolas; Stoitsov, Mario V.
2008-01-01
Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the unitary gas problem, the nuclear density functional theory with Skyrme functionals, and the nuclear coupled-cluster theory. The stability of the method, its ease of use, and its rapid convergence rates make Broyden's method a tool of choice for large-scale nuclear structure calculations
Relativistic nucleus-nucleus collisions: Zone of reactions and space-time structure of fireball
International Nuclear Information System (INIS)
Anchishkin, D.; Muskeyev, A.; Yezhov, S.
2010-01-01
A zone of reactions is determined and then exploited as a tool in studying the space-time structure of an interacting system formed in a collision of relativistic nuclei. The time dependence of the reaction rates integrated over spatial coordinates is also considered. Evaluations are made with the help of the microscopic transport model UrQMD. The relation of the boundaries of different zones of reactions and the hypersurfaces of sharp chemical and kinetic freeze-outs is discussed.
Relativistic Faddeev description of baryons and nucleon structure function in the NJL model
Energy Technology Data Exchange (ETDEWEB)
Bentz, W.; Mineo, H.; Asami, H.; Yazaki, K
2000-05-08
In this work we use the Nambu-Jona-Lasinio (NJL) model as an effective quark theory based on QCD to describe the structure of baryons. Based on the solutions of the relativistic 3-quark Faddeev equation in the ladder approximation, we discuss the masses of the nucleon and the delta, the static properties of the nucleon, and the quark light cone momentum distributions in the nucleon.
Calculation of hyperfine structure constants of small molecules using ...
Indian Academy of Sciences (India)
SUDIP SASMALa, KAUSHIK TALUKDARb, MALAYA K NAYAKc, NAYANA VAVALa and. SOURAV PALb,∗ ... Abstract. The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular .... subscript c means only the connected terms exist in the contraction between HN ...
Self-consistent calculation of atomic structure for mixture
International Nuclear Information System (INIS)
Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping
2000-01-01
Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed
Relativistic Theory of Few Body Systems
Energy Technology Data Exchange (ETDEWEB)
Franz Gross
2002-11-01
Very significant advances have been made in the relativistic theory of few body systems since I visited Peter Sauer and his group in Hannover in 1983. This talk provides an opportunity to review the progress in this field since then. Different methods for the relativistic calculation of few nucleon systems are briefly described. As an example, seven relativistic calculations of the deuteron elastic structure functions, A, B, and T{sub 20}, are compared. The covariant SPECTATOR {copyright} theory, among the more successful and complete of these methods, is described in more detail.
Safronova, U. I.; Safronova, M. S.
2014-05-01
Excitation energies of the [Xe]nd (n =5-9), [Xe]ns (n =6-10), [Xe]np (n =6-9), [Xe]nf (n =4-8), and [Xe]ng (n =5-8) states in La iii, where [Xe] = 1s22s22p63s23p63d104s24p64d105s25p6, are evaluated. Electric dipole matrix elements for the allowed transitions between the low-lying [Xe]nd, [Xe]ns, [Xe]np, [Xe]nf, and [Xe]ng states in the La iii ion are calculated using the high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Recommended values are provided for a large number of electric dipole matrix elements, oscillator strengths, transition rates, and lifetimes. Scalar and tensor polarizabilities of the states listed above are evaluated. The uncertainties of the recommended values are estimated. Electric quadrupole and magnetic dipole matrix elements are calculated to determine lifetimes of the 5d5/2 and 6s metastable levels. The ground-state E1, E2, and E3 static polarizabilities are calculated. This work provides recommended values critically evaluated for their accuracy for a number of La iii atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.
DEFF Research Database (Denmark)
Ilias, Miroslav; Saue, Trond; Enevoldsen, Thomas
2009-01-01
The use of perturbation-dependent London atomic orbitals, also called gauge including atomic orbitals, has proven efficient for calculations of NMR shielding constants and other magnetic properties in the nonrelativistic framework. In this paper, the theory of London atomic orbitals for NMR...... calculates the diamagnetic contribution as an expectation value, leads to significant errors and is not recommended. (C) 2009 American Institute of Physics. [doi:10.1063/1.3240198]...
Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun
2016-02-28
The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.
International Nuclear Information System (INIS)
De la Incera, V.; Ferrer, E.; Shalad, A.Y.
1987-01-01
A homogeneous and isotropic plasma made up of electrons and positrons is examined. The coefficients of the covariant expansion of the three-photon vertex are calculated in the one-loop approximation of the Green's function technique, together with the probability amplitudes of various processes involving three photons that produce information on the probability of the polarization states of the incoming and outgoing photons in the splitting process. The calculation results are used to verify the consequences of all exact symmetries which must be done for the vertex tensor. The case of a charge-symmetric plasma is considered together with the special case of photon collinearity
Dielectric laser acceleration of non-relativistic electrons at a photonic structure
Energy Technology Data Exchange (ETDEWEB)
Breuer, John
2013-08-29
This thesis reports on the observation of dielectric laser acceleration of non-relativistic electrons via the inverse Smith-Purcell effect in the optical regime. Evanescent modes in the vicinity of a periodic grating structure can travel at the same velocity as the electrons along the grating surface. A longitudinal electric field component is used to continuously impart momentum onto the electrons. This is only possible in the near-field of a suitable photonic structure, which means that the electron beam has to pass the structure within about one wavelength. In our experiment we exploit the third spatial harmonic of a single fused silica grating excited by laser pulses derived from a Titanium:sapphire oscillator and accelerate non-relativistic 28 keV electrons. We measure a maximum energy gain of 280 eV, corresponding to an acceleration gradient of 25 MeV/m, already comparable with state-of-the-art radio-frequency linear accelerators. To experience this acceleration gradient the electrons approach the grating closer than 100 nm. We present the theory behind grating-based particle acceleration and discuss simulation results of dielectric laser acceleration in the near-field of photonic grating structures, which is excited by near-infrared laser light. Our measurements show excellent agreement with our simulation results and therefore confirm the direct acceleration with the light field. We further discuss the acceleration inside double grating structures, dephasing effects of non-relativistic electrons as well as the space charge effect, which can limit the attainable peak currents of these novel accelerator structures. The photonic structures described in this work can be readily concatenated and therefore represent a scalable realization of dielectric laser acceleration. Furthermore, our structures are directly compatible with the microstructures used for the acceleration of relativistic electrons demonstrated in parallel to this work by our collaborators in
Effective stopping of relativistic structural heavy ions at collisions with atoms
International Nuclear Information System (INIS)
Matveev, V.I.
2002-01-01
One develops the unperturbed theory of energy losses at collision of atoms with structural high-charged heavy ions moving with relativistic velocity. One derived a simple formula for efficient braking. The structural ions in terms of this paper are considered to mean partially ionized ions of heavy elements compressing ion nucleus and some bound electrons compensating partially for ion nucleus charge. Account of ion charge magnitude is determined to result in essential increase of efficient braking of ion in contrast to braking of point nucleus of Z* charge [ru
International Nuclear Information System (INIS)
Savukov, I. M.; Filin, D. V.
2014-01-01
Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreement with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions
Benchmark calculation programme concerning typical LMFBR structures
International Nuclear Information System (INIS)
Donea, J.; Ferrari, G.; Grossetie, J.C.; Terzaghi, A.
1982-01-01
This programme, which is part of a comprehensive activity aimed at resolving difficulties encountered in using design procedures based on ASME Code Case N-47, should allow to get confidence in computer codes which are supposed to provide a realistic prediction of the LMFBR component behaviour. The calculations started on static analysis of typical structures made of non linear materials stressed by cyclic loads. The fluid structure interaction analysis is also being considered. Reasons and details of the different benchmark calculations are described, results obtained are commented and future computational exercise indicated
Cluster model calculations of the solid state materials electron structure
International Nuclear Information System (INIS)
Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.
1997-01-01
Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs
International Nuclear Information System (INIS)
Rowland, D R
2006-01-01
Introductory courses covering modern physics sometimes introduce some elementary ideas from general relativity, though the idea of a geodesic is generally limited to shortest Euclidean length on a curved surface of two spatial dimensions rather than extremal aging in spacetime. It is shown that Epstein charts provide a simple geometric picture of geodesics in one space and one time dimension and that for a hypothetical uniform gravitational field, geodesics are straight lines on a planar diagram. This means that the properties of geodesics in a uniform field can be calculated with only a knowledge of elementary geometry and trigonometry, thus making the calculation of some basic results of general relativity accessible to students even in an algebra-based survey course on physics
Relativistic many-body calculations of magnetic dipole transitions in Be-like ions
International Nuclear Information System (INIS)
Safronova, U.I.; Johnson, W.R.; Derevianko, A.
1999-01-01
Reduced matrix elements and transition rates are calculated for all magnetic dipole (M1) transitions within 2l2l' configurations and for some 2l3l'-2l2l' transitions in Be-like ions with nuclear charges ranging from Z = 4 to 100. Many-body perturbation theory (MBPT), including the Breit interaction, is used to evaluate retarded M1 matrix elements. The calculations start with a (1s) 2 Dirac-Fock potential and include all possible n = 2 configurations, leading to 4 odd-parity and 6 even-parity states, and some n = 3 configurations. First-order perturbation theory is used to obtain intermediate coupling coefficients. Second-order MBPT is used to determine the matrix elements, which are evaluated for all 11 M1 transitions within 2l2l' configurations and for 35 M1 transitions between 2l3l' and 2l2l' states. The transition energies used in the calculation of oscillator strengths and transition rates are obtained from second-order MBPT. The importance of negative-energy contributions to M1 transition amplitudes is discussed. (orig.)
Total energy calculations for structural phase transformations
International Nuclear Information System (INIS)
Ye, Y.Y.; Chan, C.T.; Ho, K.M.; Harmon, B.N.
1990-01-01
The structural integrity and physical properties of crystalline solids are frequently limited or enhanced by the occurrence of phase transformations. Martensitic transformations involve the collective displacement of atoms from one ordered state to another. Modern methods to determine the microscopic electronic changes as the atoms move are now accurate enough to evaluate the very small energy differences involved. Extensive first principles calculations for the prototypical martensitic transformation from body-centered cubic (bcc) to closepacked 9R structure in sodium metal are described. The minimum energy coordinate or configuration path between the bcc and 9R structures is determined as well as paths to other competing close-packed structures. The energy barriers and important anharmonic interactions are identified and general conclusions drawn. The calculational methods used to solve the Schrodinger equation include pseudopotentials, fast Fourier transforms, efficient matrix diagnonalization, and supercells with many atoms
On the atomic shell structure calculation (1)
International Nuclear Information System (INIS)
Choe Sun Chol
1986-01-01
We have considered the problem of atomic shell structure calculation using operator technique. We introduce reduced matrix elements of annihilation operators according to eg. (4). The normalized basis function is denoted as || ...>. The reduced matrix elements of the pair annihilation operators are expressed throw one-electron matrix elements. Some numerical results are represented and the problem of sign assignment is discussed. (author)
Nuclear structure calculations for astrophysical applications
International Nuclear Information System (INIS)
Moeller, P.; Kratz, K.L.
1992-01-01
Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account
Calculating evolutionary dynamics in structured populations.
Directory of Open Access Journals (Sweden)
Charles G Nathanson
2009-12-01
Full Text Available Evolution is shaping the world around us. At the core of every evolutionary process is a population of reproducing individuals. The outcome of an evolutionary process depends on population structure. Here we provide a general formula for calculating evolutionary dynamics in a wide class of structured populations. This class includes the recently introduced "games in phenotype space" and "evolutionary set theory." There can be local interactions for determining the relative fitness of individuals, but we require global updating, which means all individuals compete uniformly for reproduction. We study the competition of two strategies in the context of an evolutionary game and determine which strategy is favored in the limit of weak selection. We derive an intuitive formula for the structure coefficient, sigma, and provide a method for efficient numerical calculation.
International Nuclear Information System (INIS)
Brainerd, J.J.; Petrosian, V.
1987-01-01
Calculations are performed numerically and analytically of synchrotron spectra for thermal and power-law electron distributions using the single-particle synchrotron power spectrum derived from quantum electrodynamics. It is found that the photon energy at which quantum effects appear is proportional to temperature and independent of field strength for thermal spectra; quantum effects introduce an exponential roll-off away from the classical spectra. For power law spectra, the photon energy at which quantum effects appear is inversely proportional to the magnetic field strength; quantum effects produce a steeper power law than is found classically. The results are compared with spectra derived from the classical power spectrum with an energy cutoff ensuring conservation of energy. It is found that an energy cutoff is generally an inadequate approximation of quantum effects for low photon energies and for thermal spectra, but gives reasonable results for high-energy emission from power-law electron distributions. 17 references
Position map calculations of BPMs by CST particle studio for non-relativistic energies
Energy Technology Data Exchange (ETDEWEB)
Forck, Peter; Almalki, Mohammed; Kester, Oliver [GSI, Darmstadt (Germany); Goethe Universitaet Frankfurt (Germany); He, Jun [Institute of High Energy Physics, CAS Beijing (China); Kaufmann, Wolfgang; Sieber, Thomas; Singh, Rahul [GSI, Darmstadt (Germany)
2016-07-01
Beam positon monitors BPM at LINACs serve as the basic instrument for non-destructive position determination as yield from the difference-over-sum of signal of opposite electrodes. The time evolution of the signals, and consequently their Fourier-transformations, depend on the particle velocity and the distance from the electrodes. Position maps, i.e. electrodes difference-over-sum signal versus beam offset, were calculated using the wake-field solver CST Particle Studio in the velocity range from 0.05c to 0.5c for two BPM types. For the planned proton LINAC at FAIR, four separated button BPM electrodes are foreseen. The BPMs installed in the GSI UNILAC are made of a ceramic ring with four metallized sectors installed in a special housing. For the latter type resonances and capacitive coupling between the sectors modify the position map. The general findings and peculiarities of both types are presented.
Electronic structure calculations of calcium silicate hydrates
International Nuclear Information System (INIS)
Sterne, P.A.; Meike, A.
1995-11-01
Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases
DEFF Research Database (Denmark)
Christensen, N. Egede; Feuerbacher, B.
1974-01-01
is obtained from an ad hoc potential based on a Dirac-Slater atomic calculation for the ground-state configuration and with full Slater exchange in the atomic as well as in the crystal potential. The selection of this best potential is justified by comparing the calculated band structure to Fermi...... of states. The present work includes a crude estimate of this surface density of states, which is derived from the bulk band structure by narrowing the d bands according to an effective number of neighbors per surface atom. Estimates of surface relaxation effects are also included.......The electronic energy-band structure of tungsten has been calculated by means of the relativistic-augmented-plane-wave method. A series of mutually related potentials are constructed by varying the electronic configuration and the amount of Slater exchange included. The best band structure...
International Nuclear Information System (INIS)
Wills, John M.; Mattsson, Ann E.
2012-01-01
Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.
Modulated structure calculated for superconducting hydrogen sulfide
Energy Technology Data Exchange (ETDEWEB)
Majumdar, Arnab; Tse, John S.; Yao, Yansun [Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK (Canada)
2017-09-11
Compression of hydrogen sulfide using first principles metadynamics and molecular dynamics calculations revealed a modulated structure with high proton mobility which exhibits a diffraction pattern matching well with experiment. The structure consists of a sublattice of rectangular meandering SH{sup -} chains and molecular-like H{sub 3}S{sup +} stacked alternately in tetragonal and cubic slabs forming a long-period modulation. The novel structure offers a new perspective on the possible origin of the superconductivity at very high temperatures in which the conducting electrons in the SH chains are perturbed by the fluxional motions of the H{sub 3}S resulting in strong electron-phonon coupling. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
Multilevel domain decomposition for electronic structure calculations
International Nuclear Information System (INIS)
Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.
2007-01-01
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure
Cobalamins uncovered by modern electronic structure calculations
DEFF Research Database (Denmark)
Kepp, Kasper Planeta; Ryde, Ulf
2009-01-01
electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...
Lattice QCD Calculation of Nucleon Structure
International Nuclear Information System (INIS)
Liu, Keh-Fei; Draper, Terrence
2016-01-01
It is emphasized in the 2015 NSAC Long Range Plan that 'understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics.' Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, ?NN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the 'quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the D_s meson decay constant f_D__s, the strangeness and charmness, the meson mass decomposition and the strange quark spin from the
Lattice QCD Calculation of Nucleon Structure
Energy Technology Data Exchange (ETDEWEB)
Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy
2016-08-30
It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the D_{s} meson decay constant f_{Ds}, the strangeness and charmness, the meson mass
On the electronic structure of 5g1 complexes of element 125: a quasi - relativistic MS-Xα study
International Nuclear Information System (INIS)
Makhyoun, M.A.
1988-01-01
Quasi-relativistic SCF Xα calculations are reported for the hypothetical complexes E0 2 2+ , EF 6 (E = element 125) and the 5f 1 ion Np0 2 2 + . The calculations indicate that the E complexes have a 5g 1 outer electronic configuration with good agreement with previous predictions. The ligand field energy diagram for G 1 system in 0 h symmetry in discussed in relation to the obtained X α results
Seino, Junji; Nakai, Hiromi
2012-06-28
An accurate and efficient scheme for two-component relativistic calculations at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level is presented. The present scheme, termed local unitary transformation (LUT), is based on the locality of the relativistic effect. Numerical assessments of the LUT scheme were performed in diatomic molecules such as HX and X(2) (X = F, Cl, Br, I, and At) and hydrogen halide clusters, (HX)(n) (X = F, Cl, Br, and I). Total energies obtained by the LUT method agree well with conventional IODKH results. The computational costs of the LUT method are drastically lower than those of conventional methods since in the former there is linear-scaling with respect to the system size and a small prefactor.
Norbury, John W.
1992-01-01
Nuclear fission reactions induced by the electromagnetic field of relativistic nuclei are studied for energies relevant to present and future relativistic heavy ion accelerators. Cross sections are calculated for U-238 and Pu-239 fission induced by C-12, Si-28, Au-197, and U-238 projectiles. It is found that some of the cross sections can exceed 10 b.
Relativistic Shock Acceleration
International Nuclear Information System (INIS)
Duffy, P.; Downes, T.P.; Gallant, Y.A.; Kirk, J.G.
1999-01-01
In this paper we briefly review the basic theory of shock waves in relativistic hydrodynamics and magneto-hydrodynamics, emphasising some astrophysically interesting cases. We then present an overview of the theory of particle acceleration at such shocks describing the methods used to calculate the spectral indices of energetic particles. Recent results on acceleration at ultra-relativistic shocks are discussed. (author)
Energy Technology Data Exchange (ETDEWEB)
Xu Xixiang [College of Science, Shandong University of Science and Technology, Qingdao 266510 (China)], E-mail: xixiang_xu@yahoo.com.cn
2009-10-02
Integrable couplings of relativistic Toda lattice systems in polynomial form and rational form, and their hierarchies, are derived from a four-by-four discrete matrix eigenvalue problem. The bi-Hamiltonian structure for every integrable coupling in the two hierarchies obtained is established by means of the discrete variational identity. Ultimately, Liouvolle integrability of the obtained integrable couplings is demonstrated.
International Nuclear Information System (INIS)
Allen, M.A.; Azuma, O.; Callin, R.S.
1989-03-01
Experimental work is underway by a SLAC-LLNL-LBL collaboration to investigate the feasibility of using relativistic klystrons as a power source for future high gradient accelerators. Two different relativistic klystron configurations have been built and tested to date: a high grain multicavity klystron at 11.4 GHz and a low gain two cavity subharmonic buncher driven at 5.7 GHz. In both configurations power is extracted at 11.4 GHz. In order to understand the basic physics issues involved in extracting RF from a high power beam, we have used both a single resonant cavity and a multi-cell traveling wave structure for energy extraction. We have learned how to overcome our previously reported problem of high power RF pulse shortening, and have achieved peak RF power levels of 170 MW with the RF pulse of the same duration as the beam current pulse. 6 refs., 3 figs., 3 tabs
Parquet theory in nuclear structure calculations
International Nuclear Information System (INIS)
Bergli, Elise
2010-01-01
The thesis concerns a numerical implementation of the Parquet summation of diagrams within Green's functions theory applied to calculations of nuclear systems. The main motivation has been to investigate whether it is possible to develop this approach to a level comparable in accuracy and reliability to other ab initio nuclear structure methods. The Green's functions approach is theoretically well-established in many-body theory, but to our knowledge, no actual application to nuclear systems has been previously published. It has a number of desirable properties, foremost the gently scaling with system size compared to direct diagonalization and the closeness to experimentally accessible quantities. The main drawback is the numerical instabilities due to the pole structure of the one-particle propagator, leading to convergence difficulties. This issue is one of the main focal points of the work presented in this thesis, and strategies to improve the convergence properties are described and investigated. We have applied the method both to a simple model which can be solved by exact diagonalization and to the more realistic 4 He system. The results shows that our implementation is close to the exact solution in the simple model as long as the interaction strengths are small. As the number of particles increases, convergence is increasingly hard to obtain. In the 4 He case, we obtain results in the vicinity of the results from comparable approaches. The numerical in-stabilities in the current implementation still prevents the desired accuracy and stability necessary to achieve the current benchmark standards. (Author)
Energy Technology Data Exchange (ETDEWEB)
López, Rodrigo A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción 4070386 (Chile); Muñoz, Víctor [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Viñas, Adolfo F. [Geospace Physics Laboratory, Heliophysics Science Division, NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Valdivia, Juan A. [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Santiago 9170124 (Chile)
2015-09-15
We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.
International Nuclear Information System (INIS)
López, Rodrigo A.; Muñoz, Víctor; Viñas, Adolfo F.; Valdivia, Juan A.
2015-01-01
We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity
A monolithic relativistic electron beam source based on a dielectric laser accelerator structure
International Nuclear Information System (INIS)
McNeur, Josh; Carranza, Nestor; Travish, Gil; Yin Hairong; Yoder, Rodney
2012-01-01
Work towards a monolithic device capable of producing relativistic particle beams within a cubic-centimeter is detailed. We will discuss the Micro-Accelerator Platform (MAP), an optical laser powered dielectric accelerator as the main building block of this chip-scale source along with a field enhanced emitter and a region for sub-relativistic acceleration.
Rusakova, Irina L; Rusakov, Yuriy Yu; Krivdin, Leonid B
2017-06-29
Four-component relativistic calculations of 125 Te NMR chemical shifts were performed in the series of 13 organotellurium compounds, potential precursors of the biologically active species, at the density functional theory level under the nonrelativistic and four-component fully relativistic conditions using locally dense basis set scheme derived from relativistic Dyall's basis sets. The relativistic effects in tellurium chemical shifts were found to be of as much as 20-25% of the total calculated values. The vibrational and solvent corrections to 125 Te NMR chemical shifts are about, accordingly, 6 and 8% of their total values. The PBE0 exchange-correlation functional turned out to give the best agreement of calculated tellurium shifts with their experimental values giving the mean absolute percentage error of 4% in the range of ∼1000 ppm, provided all corrections are taken into account.
Shi, Guangsha; Kioupakis, Emmanouil
2018-02-01
We apply density functional and many-body perturbation theory calculations to consistently determine and parameterize the relativistic quasiparticle band structures of Mg2Si, Mg2Ge, and Mg2Sn, and predict the Seebeck coefficient as a function of doping and temperature. The quasiparticle band gaps, including spin-orbit coupling effects, are determined to be 0.728 eV, 0.555 eV, and 0.142 eV for Mg2Si, Mg2Ge, and Mg2Sn, respectively. The inclusion of the semicore electrons of Mg, Ge, and Sn in the valence is found to be important for the accurate determination of the band gaps of Mg2Ge and Mg2Sn. We also developed a Luttinger-Kohn Hamiltonian and determined a set of band parameters to model the near-edge relativistic quasiparticle band structure consistently for all three compounds that can be applied for thermoelectric device simulations. Our calculated values for the Seebeck coefficient of all three compounds are in good agreement with the available experimental data for a broad range of temperatures and carrier concentrations. Our results indicate that quasiparticle corrections are necessary for the accurate determination of Seebeck coefficients at high temperatures at which bipolar transport becomes important.
Li, Cheng-Bin; Yu, Yan-Mei; Sahoo, B. K.
2018-02-01
Roles of electron correlation effects in the determination of attachment energies, magnetic-dipole hyperfine-structure constants, and electric-dipole (E 1 ) matrix elements of the low-lying states in the singly charged cadmium ion (Cd+) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation,the second-order many-body perturbation theory, and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight the importance of various correlation effects in the evaluation of these properties. At the end, we also determine E 1 polarizabilities (αE 1) of the ground and 5 p 2P1 /2 ;3 /2 states of Cd+ in the ab initio approach. We estimate them again by replacing some of the E 1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high-precision experiments of this ion.
Energy Technology Data Exchange (ETDEWEB)
Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)
2018-03-09
A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.
Klink, William H.; Schweiger, Wolfgang
2018-03-01
This book covers relativistic quantum theory from the point of view of a particle theory, based on the irreducible representations of the Poincaré group, the group that expresses the symmetry of Einstein relativity. There are several ways of formulating such a theory; this book develops what is called relativistic point form quantum mechanics, which, unlike quantum field theory, deals with a fixed number of particles in a relativistically invariant way. A chapter is devoted to applications of point form quantum mechanics to nuclear physics.
Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik
2018-01-01
In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L =1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest 1P states of the helium atom and the four lowest 1P states of the beryllium atom.
Energy Technology Data Exchange (ETDEWEB)
Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)
2014-09-15
In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.
Introduction to impedance for short relativistic bunches
International Nuclear Information System (INIS)
Morton, P.L.
1993-02-01
The purpose of this paper is to introduce the concept of impedance to calculate the wake field forces left behind by a short bunch which travels at relativistic speed through a structure with discontinuities. We will try to be as intuitive as possible and leave the more rigorous derivations to the second paper on this subject by J. Wang
Study of bubble structure in N = 20 isotones within relativistic mean-field plus BCS approach
International Nuclear Information System (INIS)
Kumawat, M.; Singh, U.K.; Jain, S.K.; Saxena, G.; Aggarwal, Mamta; Singh, S. Somorendro; Kaushik, M.
2017-01-01
Guided by various theoretical studies and encouraged with recent first experimental evidence of proton density depletion in "3"4Si, we have applied relativistic mean field plus BCS approach for systematic study of bubble structure in magic nuclei with N = 20 isotones. Our present investigations include single particle energies, deformations, separation energies as well as neutron and proton densities etc. It is found that proton sd shells (1d_5_/_2,2s_1_/_2,1d_3_/_2) in N = 20 isotones play very important role in the formation of bubble structure. The unoccupied 2s_1_/_2 state gives rise to bubble since this 2s_1_/_2 state does not have any centrifugal barrier, therefore for Z = 8 - 14 in the isotonic chain radial distributions of such state is found with peak in the interior of the nucleus with corresponding wave functions extending into the surface region. Consequently, in these nuclei with unoccupied s-state the central density found depleted as compared to the nucleus wherein this state is fully occupied. It is important to note here that in these nuclei depletion in proton density for "3"4Si is found with most significance which is in accord with the recent experiment. Moving further for higher Z value, Z = 16 and Z = 18 the 2s_1_/_2 state remains semi-occupied and contributing partially in the depletion of central density resulting semi-bubble structure for Z = 16 and 18. For Z≥20, 2s_1_/_2 state get fully occupied and no sign of bubble structures are seen for higher isotones
Seino, Junji; Nakai, Hiromi
2012-10-14
The local unitary transformation (LUT) scheme at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012)], which is based on the locality of relativistic effects, has been extended to a four-component Dirac-Coulomb Hamiltonian. In the previous study, the LUT scheme was applied only to a one-particle IODKH Hamiltonian with non-relativistic two-electron Coulomb interaction, termed IODKH/C. The current study extends the LUT scheme to a two-particle IODKH Hamiltonian as well as one-particle one, termed IODKH/IODKH, which has been a real bottleneck in numerical calculation. The LUT scheme with the IODKH/IODKH Hamiltonian was numerically assessed in the diatomic molecules HX and X(2) and hydrogen halide molecules, (HX)(n) (X = F, Cl, Br, and I). The total Hartree-Fock energies calculated by the LUT method agree well with conventional IODKH/IODKH results. The computational cost of the LUT method is reduced drastically compared with that of the conventional method. In addition, the LUT method achieves linear-scaling with respect to the system size and a small prefactor.
International Nuclear Information System (INIS)
Vomiero, Alberto; Restello, Silvio; Scian, Carlo; Marchi, Enrico Boscolo; Mea, Gianantonio Della; Guidi, Vincenzo; Milan, Emiliano; Baricordi, Stefano; Martinelli, Giuliano; Carnera, Alberto; Sambo, Andrea
2006-01-01
Bent crystals can be successfully applied for extraction/collimation of relativistic particles. A crucial feature to obtain high extraction efficiencies is the treatment of the surfaces being encountered by the beam, since mechanical operations induce considerable lattice imperfections. In order to remove the superficial damaged layer a planar etching can be applied on the surface exposed to the beam. This work presents a systematic study of the morphology and the crystalline perfection of the surface of the samples that have been used in accelerators with high efficiency. Crystals with different surface treatments have been investigated. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) were applied on the characterisation of surface morphology. Low energy backscattering channeling of 2-MeV α particles or protons was used as a probe for the crystalline structure. The presence of a superficial damaged layer in the samples just after mechanical treatment was unveiled, while, in contrast, chemical etching leaves a surface with high crystalline perfection that can be related to the record efficiency
International Nuclear Information System (INIS)
Gross, F.
1986-01-01
Relativistic equations for two and three body scattering are discussed. Particular attention is paid to relativistic three body kinetics because of recent form factor measurements of the Helium 3 - Hydrogen 3 system recently completed at Saclay and Bates and the accompanying speculation that relativistic effects are important for understanding the three nucleon system. 16 refs., 4 figs
Effective operators in nuclear-structure calculations
International Nuclear Information System (INIS)
Barrett, Bruce R
2005-01-01
A brief review of the history of the use of many-body perturbation theory to determine effective operators for shell-model calculations, i.e., for calculations in truncated model spaces, is given, starting with the ground-breaking work of Arima and Horie for electromagnetic moments. The problems encountered in utilizing this approach are discussed. New methods based on unitary-transformation approaches are introduced and analyzed. The old problems persist, but the new methods allow us to obtain a better insight into the nature of the physics involved in these processes
Potylitsyn, Alexander; Karataev, Pavel
2012-05-01
This volume contains papers presented at the IX International Symposium on Radiation from Relativistic Electrons in Periodic Structures (RREPS'11) which was held at Royal Holloway, University of London on September 12-16, Egham, United Kingdom. The symposium was organized jointly by Royal Holloway, University of London and Tomsk Polytechnic University, Tomsk, Russia. RREPS is a biennial series of symposia founded in September 1993 as an initiative of the Nuclear Physics Institute at Tomsk Polytechnic University. The intention was to strengthen the basic and applied research focused on radiation from relativistic electrons in condensed media, particularly from natural and artificial periodic structures, and to review the research activity in this area. Since then, the symposium has developed into a forum attracting young scientists from different areas of research and from many countries. Previous successful symposia were held at Tomsk, Russia (1993, 1995, 1997, 2003), Lake Baikal, Russia (1999), Lake Aiya, Altai, Russia (2001), Czech Technical University in Prague, Czech Republic (2007) and Zvenigorod, Moscow region, Russia (2009). As an outcome of the symposia the conference proceedings have been published in Nuclear Instruments and Methods in Physics Research, Section B (Vol. 145 No 1-2, October 1998; Vol. 173 No 1-2, January 2001; Vol. 201 No 1 January 2003; Vol. 227 No 1-2, January 2005; Vol. 266 No 17, September 2008) and Journal of Physics: Conference Series (Vol. 236, June 2010). The purpose of the present RREPS'11 symposium was to review the up-to-date situation in the area of electromagnetic radiation generated by relativistic charged particles in condensed media, and to discuss the research strategy for the near future. Nowadays, electromagnetic radiation studies cover electron energies from a few MeV up to hundreds of GeV in many laboratories throughout the world. The goal is to study the physics of the generation of various kinds of radiation and their
Block Tridiagonal Matrices in Electronic Structure Calculations
DEFF Research Database (Denmark)
Petersen, Dan Erik
in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...
Calculation on uranium carbon oxygen system molecular structure by DFT
International Nuclear Information System (INIS)
Zhang Guangfeng; Wang Xiaolin; Zou Lexi; Sun Ying; Xue Weidong; Zhu Zhenghe; Wang Hongyan
2001-01-01
The authors study on the possible molecular structures U-C-O, U-O-C, C-U-O (angular structure C a nd linear structure C ∞υ ) of carbon monoxide interacting on uranium metal surface by Density functional theory (DFT). The uranium atom is used RECP (Relativistic Effective Core Potential) and contracted valence basis sets (6s5p2d4f)/[3s3p2d2f], and for carbon and oxygen atoms all are 6-311G basis sets. The author presents the results of energy optimum which shows that triple and quintuple state are more stable. The authors get the electronic state, geometry structure, energy, harmonic frequency, mechanical property, etc. of these twelve triple and quintuple state relative stable structures. The normal vibrational analytical figure of angular structure (C s ) and linear structure (C ∞υ ) is given at the same time. It is indicated that angular structure has lower energy than linear structure, moreover the angular structure of U-C-O( 3 A ) has the lowest energy. The bond strength between uranium atom and carbon monoxide is weak and between uranium atom and oxygen atom is slightly stronger than between uranium atom and carbon atom which the authors can know by superposition population and bond energy analysis among atoms
International Nuclear Information System (INIS)
Tetchou Nganso, H.M.; Kwato Njock, M.G.
2005-08-01
A fully relativistic treatment of the S-matrix elements describing two-photon bound-bound transition amplitudes in hydrogenic-like ions is undertaken in the present work. Several selected transitions from the ground state vertical bar 1 2 S> towards the L and M shells (vertical bar 2 2 S>, vertical bar 3 2 S>,vertical bar 3 2 D 1/2 >, and vertical bar 3 2 D 5/2 ) are described. For that purpose, we use the complete set of relativistic Sturmian functions derived by Szmytkowski from the first-order Sturm- Liouville problems for the Dirac equation. The method followed consists in writing the matrix elements in terms of Green functions expanded over the first-order Dirac-Coulomb Sturmians. Previous approaches used the Sturmian basis associated with the Gell-Mann-Feynman equation. However these latter second-order Sturmian functions do not form a complete set and cannot rigorously describe the process under study. On the other hand, a distinctive feature of our tensor treatment is that the expressions derived are quite general and could be applied to any multipole of the two photon bound-bound transitions. In the case of dipole transitions considered by Szymanowski et al., in their calculations, the selection rules derived from our method lead to two additional terms related to l lp =2 and l 2p =2. (author)
International Nuclear Information System (INIS)
Morel, P.
1992-02-01
Relativistic heavy ion collisions present the opportunity of creating in laboratory small volumes of hot, dense nuclear matter. On the experimental point of view, the collision events are characterized by a great number of fragments, especially in the direction of the projectile. The first part is devoted to a survey of relativistic heavy ion physics. Then, we present two experimental set-ups which permit, in particular, the analyse of light fragment production at small angles. We present experimental results concerning light projectiles on Ca, Nb, Pb targets, with energies from 200 A.MeV up to 600 A.MeV. Different aspects of the collision are put in evidence. Momentum and charge differential cross section are extrapolated to other projectile/target systems; that is used in a transport calculation of Ne ions in a target of biological interest (water), with a collimator. We show that nuclear fragmentation produces a dispersion in the spatial and energy distributions, and that one light fragments have a range greater than the projectile range. That last point causes a distortion of the Bragg curve, and that distortion must be taken into account for the application of heavy ions to radiotherapy problems. 95 figs., 8 tabs
Ab initio MCHF structural calculations of Mg-like cerium
Wajid, Abdul; Jabeen, S.; Husain, Abid
2018-05-01
Energy levels and emission line wavelengths of high-Z materials are useful for impurity diagnostics in the next generation fusion devices. For this here we have calculated E1, M2 transitions, oscillator strengths, and transition probabilities for transitions among the terms belonging to the 2p63s2, 2p63s3p, 2p63p2 and 2p63s3d for the Magnesium like cerium (Ce XLVII) using the GRASP2K package based on the fully relativistic multi-configuration Dirac-Fock method. The electron correlation effects, Breit interaction and quantum electrodynamics effects to the atomic state wave functions and the corresponding energies have been taken into account.
Relativistic instant-form approach to the structure of two-body composite systems
International Nuclear Information System (INIS)
Krutov, A.F.; Troitsky, V.E.
2002-01-01
An approach to the electroweak properties of two-particle composite systems is developed. The approach is based on the use of the instant form of relativistic Hamiltonian dynamics. The main feature of this approach is the method of construction of the matrix element of the electroweak current operator. The electroweak current matrix element satisfies the relativistic covariance conditions and in the case of the electromagnetic current also the conservation law automatically. The properties of the system as well as the approximations are formulated in terms of form factors. The approach makes it possible to formulate relativistic impulse approximation in such a way that the Lorentz covariance of the current is ensured. In the electromagnetic case the current conservation law is also ensured. Our approach gives good results for the pion electromagnetic form factor in the whole range of momentum transfers available for experiments at present time, as well as for the lepton decay constant of pions
Lamiel-Garcia, Oriol; Ko, Kyoung Chul; Lee, Jin Yong; Bromley, Stefan T; Illas, Francesc
2017-04-11
All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO 2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles under scrutiny exhibit octahedral or truncated octahedral structures and span the 1-6 nm diameter size range. Initial structures were obtained using the Wulff construction, thus exhibiting the most stable (101) and (001) anatase surfaces. Final structures were obtained from geometry optimization with full relaxation of all structural parameters using both generalized gradient approximation (GGA) and hybrid density functionals. Results show that, for nanoparticles of a similar size, octahedral and truncated octahedral morphologies have comparable energetic stabilities. The electronic structure properties exhibit a clear trend converging to the bulk values as the size of the nanoparticles increases but with a marked influence of the density functional employed. Our results suggest that electronic structure properties, and hence reactivity, for the largest anatase nanoparticles considered in this study will be similar to those exhibited by even larger mesoscale particles or by bulk systems. Finally, we present compelling evidence that anatase nanoparticles become effectively bulklike when reaching a size of ∼20 nm diameter.
Demianski, Marek
2013-01-01
Relativistic Astrophysics brings together important astronomical discoveries and the significant achievements, as well as the difficulties in the field of relativistic astrophysics. This book is divided into 10 chapters that tackle some aspects of the field, including the gravitational field, stellar equilibrium, black holes, and cosmology. The opening chapters introduce the theories to delineate gravitational field and the elements of relativistic thermodynamics and hydrodynamics. The succeeding chapters deal with the gravitational fields in matter; stellar equilibrium and general relativity
Plasma relativistic microwave electronics
International Nuclear Information System (INIS)
Kuzelev, M.V.; Loza, O.T.; Rukhadze, A.A.; Strelkov, P.S.; Shkvarunets, A.G.
2001-01-01
One formulated the principles of plasma relativistic microwave electronics based on the induced Cherenkov radiation of electromagnetic waves at interaction of a relativistic electron beam with plasma. One developed the theory of plasma relativistic generators and accelerators of microwave radiation, designed and studied the prototypes of such devices. One studied theoretically the mechanisms of radiation, calculated the efficiencies and the frequency spectra of plasma relativistic microwave generators and accelerators. The theory findings are proved by the experiment: intensity of the designed sources of microwave radiation is equal to 500 μW, the frequency of microwave radiation is increased by 7 times (from 4 up to 28 GHz), the width of radiation frequency band may vary from several up to 100%. The designed sources of microwave radiation are no else compared in the electronics [ru
Relativistic quantum mechanics; Mecanique quantique relativiste
Energy Technology Data Exchange (ETDEWEB)
Ollitrault, J.Y. [CEA Saclay, 91 - Gif-sur-Yvette (France). Service de Physique Theorique]|[Universite Pierre et Marie Curie, 75 - Paris (France)
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.) 2 refs.
Soil structure interaction calculations: a comparison of methods
International Nuclear Information System (INIS)
Wight, L.; Zaslawsky, M.
1976-01-01
Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes
Soil structure interaction calculations: a comparison of methods
Energy Technology Data Exchange (ETDEWEB)
Wight, L.; Zaslawsky, M.
1976-07-22
Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes.
International Nuclear Information System (INIS)
Hippchen, T.
1985-12-01
In a first part, nuclear matter calculations have been performed in the Dirac-Brueckner approach using a) a nucleon-nucleon potential of one-boson-exchange (OBE) type and b) a more realistic interaction in which the fictitious σ-exchange of the OBE-model is replaced by explicit 2π- and πρ-exchange diagrams. Both potential models yield the correct empirical binding energy and saturation density. It turns out that the total sum of relativistic effects caused by the emplicit 2 π- and πρ-exchanges is comparable to those due to σ-exchange. In a second part, the nuclear quasiparticle interaction, i.e. the Landau parameters, have been calculated in the central (F), isospin (F'), spin (G) and spin-isospin (G') channel, in an analogous way. Compared to nonrelativistic calculations (including conventional medium corrections like Pauli and dispersion effects), a strong improvement has been found, especially in the F- and G-channel. Finally, the influence of A 1 -exchange is studied, in NN scattering and in nuclear matter. It turns out that, after a suitable and necessary readjustment of some meson parameters, its role is negligibly small. (orig.)
International Nuclear Information System (INIS)
Costa, A M; Martins, M C; Santos, J P; Indelicato, P; Parente, F
2006-01-01
Energies and transition probabilities of Kβ hypersatellite lines are computed using the Dirac-Fock model for several values of Z throughout the periodic table. The influence of the Breit interaction on the energy shifts from the corresponding diagram lines and on the Kβ h 1 /Kβ h 3 intensity ratio is evaluated. The widths of the double-K hole levels are calculated for Al and Sc. The results are compared to experiment and to other theoretical calculations
International Nuclear Information System (INIS)
Chen, C.
1994-01-01
A Pierce-type dispersion relation is derived for the interaction of an intense relativistic electron beam with a cylindrical slow-wave structure of arbitrary corrugation depth. It is shown that near a resonance, the Pierce parameter can be expressed in terms of the vacuum dispersion function and the beam current. The dispersion relation is valid in both the low-current (Compton) regime and the high-current (Raman) regime. The dispersion characteristics of the interaction, such as the linear instability growth rate and bandwidth, are analyzed for both regimes
Optimising the measurement of relativistic distortions in large-scale structure
Energy Technology Data Exchange (ETDEWEB)
Bonvin, Camille [CERN, Theory Division, 1211 Geneva (Switzerland); Hui, Lam [Institute for Strings, Cosmology and Astroparticle Physics and Department of Physics, Columbia University, New York, NY 10027 (United States); Gaztanaga, Enrique, E-mail: camille.bonvin@unige.ch, E-mail: lhui@astro.columbia.edu, E-mail: gazta@ice.cat [Institut de Ciències de l' Espai (IEEC-CSIC), F. Ciències, C5 2-par, Bellaterra, Barcelona 08193 (Spain)
2016-08-01
It has been shown recently that relativistic distortions generate a dipolar modulation in the two-point correlation function of galaxies. To measure this relativistic dipole it is necessary to cross-correlate different populations of galaxies with for example different luminosities or colours. In this paper, we construct an optimal estimator to measure the dipole with multiple populations. We show that this estimator increases the signal-to-noise of the dipole by up to 35 percent. Using 6 populations of galaxies, in a survey with halos and number densities similar to those of the millennium simulation, we forecast a cumulative signal-to-noise of 4.4. For the main galaxy sample of SDSS at low redshift z ≤ 0.2 our optimal estimator predicts a cumulative signal-to-noise of 2.4. Finally we forecast a cumulative signal-to-noise of 7.4 in the upcoming DESI survey. These forecasts indicate that with the appropriate choice of estimator the relativistic dipole should be detectable in current and future surveys.
Optimising the measurement of relativistic distortions in large-scale structure
Bonvin, Camille; Gaztanaga, Enrique
2016-01-01
It has been shown recently that relativistic distortions generate a dipolar modulation in the two-point correlation function of galaxies. To measure this relativistic dipole it is necessary to cross-correlate different populations of galaxies with for example different luminosities or colours. In this paper, we construct an optimal estimator to measure the dipole with multiple populations. We show that this estimator increases the signal-to-noise of the dipole by up to 35 percent. Using 6 populations of galaxies, in a survey with halos and number densities similar to those of the millennium simulation, we forecast a cumulative signal-to-noise of 4.4. For the main galaxy sample of SDSS at low redshift z<0.2 our optimal estimator predicts a cumulative signal-to-noise of 2.4. Finally we forecast a cumulative signal-to-noise of 7.4 in the upcoming DESI survey. These forecasts indicate that with the appropriate choice of estimator the relativistic dipole should be detectable in current and future surveys.
International Nuclear Information System (INIS)
De Lya Insera, V.; Ferrer, Eh.; Shabad, A.E.
1986-01-01
Homogeneous and isotopic plasma of electrons and positrons is considered. Coefficients of covariant expansion of three-photon vertex in one-loop approximation of a technique of the Green temperature functions have been calculated and as a result amplitudes of different processes probability with the participation of three photons giving the data on the polarization state probability of incoming and outgoing photons in the splitting process. Sequences of all exact symmetries, which must be accomplished for vertex tensor, have been checked from calculational results. A case of charge-symmetrical plasma and a special case of photon collinearity have been considered
Calculations of optical rotation: Influence of molecular structure
Directory of Open Access Journals (Sweden)
Yu Jia
2012-01-01
Full Text Available Ab initio Hartree-Fock (HF method and Density Functional Theory (DFT were used to calculate the optical rotation of 26 chiral compounds. The effects of theory and basis sets used for calculation, solvents influence on the geometry and values of calculated optical rotation were all discussed. The polarizable continuum model, included in the calculation, did not improve the accuracy effectively, but it was superior to γs. Optical rotation of five or sixmembered of cyclic compound has been calculated and 17 pyrrolidine or piperidine derivatives which were calculated by HF and DFT methods gave acceptable predictions. The nitrogen atom affects the calculation results dramatically, and it is necessary in the molecular structure in order to get an accurate computation result. Namely, when the nitrogen atom was substituted by oxygen atom in the ring, the calculation result deteriorated.
Inductance calculation of 3D superconducting structures with ground plane
International Nuclear Information System (INIS)
Teh, C.H.; Kitagawa, M.; Okabe, Y.
1999-01-01
An inductance calculation method, which is based on calculating the current distribution of a fluxoid-trapped superconducting loop by using the expression of momentum and the Maxwell equations, is reconstructed to enable calculation of arbitrary 3D structures which have a ground plane (GP). Calculation of the mutual inductances of the superconductor system is also incorporated into the algorithm. The method of images is used to save computational resources, and the mirror plane is demonstrated to be just at the effective penetration depth below the upper boundary of the GP. The algorithm offers accurate results with reasonable calculation time. (author)
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications.
Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo
2014-03-26
Hybrid AMX3 perovskites (A = Cs, CH3NH3; M = Sn, Pb; X = halide) have revolutionized the scenario of emerging photovoltaic technologies, with very recent results demonstrating 15% efficient solar cells. The CH3NH3PbI3/MAPb(I(1-x)Cl(x))3 perovskites have dominated the field, while the similar CH3NH3SnI3 has not been exploited for photovoltaic applications. Replacement of Pb by Sn would facilitate the large uptake of perovskite-based photovoltaics. Despite the extremely fast progress, the materials electronic properties which are key to the photovoltaic performance are relatively little understood. Density Functional Theory electronic structure methods have so far delivered an unbalanced description of Pb- and Sn-based perovskites. Here we develop an effective GW method incorporating spin-orbit coupling which allows us to accurately model the electronic, optical and transport properties of CH3NH3SnI3 and CH3NH3PbI3, opening the way to new materials design. The different CH3NH3SnI3 and CH3NH3PbI3 electronic properties are discussed in light of their exploitation for solar cells, and found to be dominantly due to relativistic effects. These effects stabilize the CH3NH3PbI3 material towards oxidation, by inducing a deeper valence band edge. Relativistic effects, however, also increase the material band-gap compared to CH3NH3SnI3, due to the valence band energy downshift (~0.7 eV) being only partly compensated by the conduction band downshift (~0.2 eV).
Bound nucleon structure function in the picture of relativistic constituent quarks
International Nuclear Information System (INIS)
Grigoryan, L.A.; Shakhbazyan, V.A.
1987-01-01
The structure function F 2N of nucleons in the deuterium, carbon and iron nuclei is calculated as a function of Q 2 in two approaches: taking into account the nucleon swelling in nuclei due to the partial deconfinement of quarks in nuclear medium; in the conventional approach of nuclear physics, taking into account the getting off the mass shell of the bound nucleon and Fermi motion in nucleons. It is shown that the conventional approach of nuclear physics does not explain the EMC effect in the region of small x
First-principle calculations of structural, electronic, optical, elastic ...
Indian Academy of Sciences (India)
S CHEDDADI
2017-11-28
Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.
Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B
2014-05-01
Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.
International Nuclear Information System (INIS)
Woesler, Richard
2007-01-01
The computations of the present text with non-relativistic quantum teleportation equations and special relativity are totally speculative, physically correct computations can be done using quantum field theory, which remain to be done in future. Proposals for what might be called statistical time loop experiments with, e.g., photon polarization states are described when assuming the simplified non-relativistic quantum teleportation equations and special relativity. However, a closed time loop would usually not occur due to phase incompatibilities of the quantum states. Histories with such phase incompatibilities are called inconsistent ones in the present text, and it is assumed that only consistent histories would occur. This is called an exclusion principle for inconsistent histories, and it would yield that probabilities for certain measurement results change. Extended multiple parallel experiments are proposed to use this statistically for transmission of classical information over distances, and regarding time. Experiments might be testable in near future. However, first a deeper analysis, including quantum field theory, remains to be done in future
Relativistic effects in the Thomas--Fermi atom
International Nuclear Information System (INIS)
Waber, J.T.; Canfield, J.M.
1975-01-01
Two methods of applying relativistic corrections to the Thomas--Fermi atom are considered, and numerical calculations are discussed. Radial charge distributions calculated from a relativistic Thomas--Fermi equation agree in gross form with those from more complicated self-consistent calculations. Energy eigenvalues for mercury, as determined from the relativistic Thomas--Fermi solution, are compared with other calculated and experimental values
Calculation of coupling factor for double-period accelerating structure
International Nuclear Information System (INIS)
Bian Xiaohao; Chen Huaibi; Zheng Shuxin
2005-01-01
In the design of the linear accelerating structure, the coupling factor between cavities is a crucial parameter. The error of coupling factor accounts for the electric or magnetic field error mainly. To accurately design the coupling iris, the accurate calculation of coupling factor is essential. The numerical simulation is widely used to calculate the coupling factor now. By using MAFIA code, two methods have been applied to calculate the dispersion characteristics of the single-period structure, one method is to simulate the traveling wave mode by the period boundary condition; another method is to simulate the standing wave mode by the electrical boundary condition. In this work, the authors develop the two methods to calculate the coupling factor of double-period accelerating structure. Compared to experiment, the results for both methods are very similar, and in agreement with measurement within 15% deviation. (authors)
Energy Technology Data Exchange (ETDEWEB)
Niedermayer, U., E-mail: u.niedermayer@gsi.de [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstrasse 8, 64289 Darmstadt (Germany); Boine-Frankenheim, O. [Technische Universitaet Darmstadt, Institut fuer Theorie Elektromagnetischer Felder, Schlossgartenstrasse 8, 64289 Darmstadt (Germany)
2012-09-21
The resistive wall impedance is one of the main sources for beam instabilities in synchrotrons and storage rings. The fast ramped SIS18 synchrotron at GSI and the projected SIS100 synchrotron for FAIR both employ thin (0.3 mm) stainless steel beam pipes in order to reduce eddy current effects. The lowest betatron sidebands are at about 100 kHz, which demands accurate impedance predictions in the low frequency (LF) range where the beam pipe and possibly also the structures behind the pipe are the dominating impedance sources. The longitudinal and transverse resistive wall impedances of a circular multi-layer pipe are calculated analytically using the field matching technique. We compare the impedances obtained from a radial wave model, which corresponds to the setup used in bench measurements, with the axial wave model, which corresponds to an actual beam moving with relativistic velocity. For thin beam pipes the induced wall current and the corresponding shielding properties of the pipe are important. In both models the wall current is obtained analytically. The characteristic frequencies for the onset of the wall current are calculated from equivalent lumped element circuits corresponding to the radial model. For more complex structures, like the SIS100 beam pipe, we use a numerical method, in which the impedance is obtained from the total power loss. The method is validated by the analytic expressions for circular beam pipes.
MODY - calculation of ordered structures by symmetry-adapted functions
Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława
2016-01-01
In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.
Relativistic neoclassical transport coefficients with momentum correction
International Nuclear Information System (INIS)
Marushchenko, I.; Azarenkov, N.A.
2016-01-01
The parallel momentum correction technique is generalized for relativistic approach. It is required for proper calculation of the parallel neoclassical flows and, in particular, for the bootstrap current at fusion temperatures. It is shown that the obtained system of linear algebraic equations for parallel fluxes can be solved directly without calculation of the distribution function if the relativistic mono-energetic transport coefficients are already known. The first relativistic correction terms for Braginskii matrix coefficients are calculated.
Biquaternions and relativistic kinematics
International Nuclear Information System (INIS)
Bogush, A.A.; Kurochkin, Yu.A.; Fedorov, F.I.
1979-01-01
The problems concerning the use of quaternion interpretation of the Lorentz group vector parametrization are considered for solving relativistic kinematics problems. A vector theory convenient for describing the characteristic features of the Lobachevsky space is suggested. The kinematics of elementary particle scattering is investigated on the basis of this theory. A synthesis of vector parametrization and of quaternion calculation has been shown to lead to natural formulation of the theory of vectors in the three-dimensional Lobachevsky space, realized on mass hyperboloids of relativistic particles
Conductivity of a relativistic plasma
Energy Technology Data Exchange (ETDEWEB)
Braams, B.J.; Karney, C.F.F.
1989-03-01
The collision operator for a relativistic plasma is reformulated in terms of an expansion in spherical harmonics. This formulation is used to calculate the electrical conductivity. 13 refs., 1 fig., 1 tab.
Conductivity of a relativistic plasma
International Nuclear Information System (INIS)
Braams, B.J.; Karney, C.F.F.
1989-03-01
The collision operator for a relativistic plasma is reformulated in terms of an expansion in spherical harmonics. This formulation is used to calculate the electrical conductivity. 13 refs., 1 fig., 1 tab
Electromagnetic interactions in relativistic infinite component wave equations
International Nuclear Information System (INIS)
Gerry, C.C.
1979-01-01
The electromagnetic interactions of a composite system described by relativistic infinite-component wave equations are considered. The noncompact group SO(4,2) is taken as the dynamical group of the systems, and its unitary irreducible representations, which are infinite dimensional, are used to find the energy spectra and to specify the states of the systems. First the interaction mechanism is examined in the nonrelativistic SO(4,2) formulation of the hydrogen atom as a heuristic guide. A way of making a minimal relativistic generalization of the minimal ineractions in the nonrelativistic equation for the hydrogen atom is proposed. In order to calculate the effects of the relativistic minimal interactions, a covariant perturbation theory suitable for infinite-component wave equations, which is an algebraic and relativistic version of the Rayleigh-Schroedinger perturbation theory, is developed. The electric and magnetic polarizabilities for the ground state of the hydrogen atom are calculated. The results have the correct nonrelativistic limits. Next, the relativistic cross section of photon absorption by the atom is evaluated. A relativistic expression for the cross section of light scattering corresponding to the seagull diagram is derived. The Born amplitude is combusted and the role of spacelike solutions is discussed. Finally, internal electromagnetic interactions that give rise to the fine structure splittings, the Lamb shifts and the hyperfine splittings are considered. The spin effects are introduced by extending the dynamical group
Ab-initio electronic band structure calculations for beryllium chalcogenides
International Nuclear Information System (INIS)
Kalpana, G.; Pari, G.; Yousuf, Mohammad
1997-01-01
The first principle tight-binding linear muffin-tin orbital method within the local density approximation (LDA) has been used to calculate the ground state properties, structural phase transition and pressure dependence of band gap of BeS, BeSe and BeTe. We have calculated the energy-volume relations for these compounds in the B3 and B8 phases. The calculated lattice parameters, bulk modulus and the pressure-volume relation were found to be in good agreement with the recent experimental results. The calculated B3→B8 structural transition pressure for BeS, BeSe and BeTe agree well with the recent experimental results. Our calculations show that these compounds are indirect band gap (Γ-X) semiconductors at ambient conditions. The calculated band gap values are found to be underestimated by 20-30% which is due to the usage of LDA. After the structural transition to the B8 phase, BeS continues to be indirect band gap semiconductors and ultimately above 100 GPa it metallises, BeSe and BeTe are metallic at the B3→B8 structural transition. (author)
International Nuclear Information System (INIS)
2016-01-01
These Proceedings are published as a recollection of contributions presented at the XI International Symposium on “Radiation from Relativistic Electrons in Periodic Structures” (RREPS-15), which was held in Saint Petersburg, September 6-11, 2015, Russian Federation. RREPS-15 was co-organized by Saint-Petersburg State University, National Research Tomsk Polytechnic University, and National Research Nuclear University (MEPhI). The main goal of the symposium was to bring together the scientists from around the world who work on designs of new radiation sources and their applications. There were 108 participants registered from 12 countries. The website of the symposium is available at http://rreps.tpu.ru/. (paper)
International Nuclear Information System (INIS)
Mal'tsev, A.A.; Mal'tsev, M.A.; Maslova, M.V.
2004-01-01
The monitor is intended for registration of spatial distribution of density of energy of pulsing radiation of thermal fields and bunches of relativistic electrons and protons in a wide spectral range 0,4 - 4 μm. In a measuring system of a monitor effective means of active and passive increase of the relation of a useful signal to noise, in view of particular conditions and requirements are used. The measuring channel can confidently allocate a useful signal on a background of handicaps, the size of which can make about 20 kE in a pulse [1]. The accuracy of measurement of amplitude of a signal of radiation makes 0,2% of maximum significances of a registrar scale. (author)
Relativistic quantum mechanics
International Nuclear Information System (INIS)
Ollitrault, J.Y.
1998-12-01
These notes form an introduction to relativistic quantum mechanics. The mathematical formalism has been reduced to the minimum in order to enable the reader to calculate elementary physical processes. The second quantification and the field theory are the logical followings of this course. The reader is expected to know analytical mechanics (Lagrangian and Hamiltonian), non-relativistic quantum mechanics and some basis of restricted relativity. The purpose of the first 3 chapters is to define the quantum mechanics framework for already known notions about rotation transformations, wave propagation and restricted theory of relativity. The next 3 chapters are devoted to the application of relativistic quantum mechanics to a particle with 0,1/5 and 1 spin value. The last chapter deals with the processes involving several particles, these processes require field theory framework to be thoroughly described. (A.C.)
Electronic structure calculations on nitride semiconductors and their alloys
International Nuclear Information System (INIS)
Dugdale, D.
2000-09-01
Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)
Dissociative recombination of interstellar ions: electronic structure calculations for HCO+
International Nuclear Information System (INIS)
Kraemer, W.P.; Hazi, A.U.
1985-01-01
The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs
Atomic structure calculations of Mo XV-XL
International Nuclear Information System (INIS)
Kubo, Hirotaka; Sugie, Tatsuo; Shiho, Makoto; Suzuki, Yasuo; Ishii, Keishi; Maeda, Hikosuke.
1986-06-01
Energy levels and oscillator strengths were calculated for Mo XV - Mo XL. The computer program for atomic structure calculation, developed by Dr. Robert D. Cowan, Los Alamos National Laboratory, was used in the present work. The scaled energy parameters were empirically determined from the observed spectral data. We present wavelengths and transition probabilities of Mo XV-XL. Energy levels and spectral patterns are presented in figures that are useful for the identification of spectral lines. (author)
Calculation of coupling factor for the heterogeneous accelerating structure
International Nuclear Information System (INIS)
Bian Xiaohao; Chen Huaibi; Zheng Shuxin
2006-01-01
The converging part of electron accelerator is designed to converge the phase of injecting electrons, improving the beam quality of the accelerator. It is very crucial to calculate the coupling factor between cavities and to design the geometry structure of the coupling irises. By the E module of code MAFIA, the authors calculate the frequency of every single resonant cavity and the two eigenfrequencies of two-cavitiy line. Then we get the coupling factor between the two cavities. This method can be used to design the geometry structure of the coupling isises between every two cavities. Compared to experiment, the results of the method is very accurate. (authors)
Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX
Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A. K.; Mohan, Man
2015-08-01
We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac-Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications.
Dynamic calculation of structures in seismic zones. 2. ed.
International Nuclear Information System (INIS)
Capra, Alain; Davidovici, Victor
1982-01-01
The aims of this book are both didactic and practical. It is therefore addressed to both experienced engineers and students. Some general information about earthquakes and their occurrence is first given. The problem of a simple oscillator is presented. In this way, the reader is provided with an insight into undestanding the dynamic phenomena taking place and is introduced to the concept of response spectra and to an intuitive comprehension of the behavior of structures during earthquakes. The next chapter is devoted to the cases most frequently encountered with multiple oscillator structures. Theoretical studies are based on the usual modal decomposition method. The various practical methods of calculation employed are then examined, emphasis being given to the various different stages involved and to which of them is the best suited for a particular type of structure. Advise is given on how to select the model whose behavior best describes the real structure, both manual and computer methods of calculation being envisaged [fr
Luciano, Rezzolla
2013-01-01
Relativistic hydrodynamics is a very successful theoretical framework to describe the dynamics of matter from scales as small as those of colliding elementary particles, up to the largest scales in the universe. This book provides an up-to-date, lively, and approachable introduction to the mathematical formalism, numerical techniques, and applications of relativistic hydrodynamics. The topic is typically covered either by very formal or by very phenomenological books, but is instead presented here in a form that will be appreciated both by students and researchers in the field. The topics covered in the book are the results of work carried out over the last 40 years, which can be found in rather technical research articles with dissimilar notations and styles. The book is not just a collection of scattered information, but a well-organized description of relativistic hydrodynamics, from the basic principles of statistical kinetic theory, down to the technical aspects of numerical methods devised for the solut...
Calculation of surface acoustic waves in a multilayered piezoelectric structure
International Nuclear Information System (INIS)
Zhang Zuwei; Wen Zhiyu; Hu Jing
2013-01-01
The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)
Relativistic impulse dynamics.
Swanson, Stanley M
2011-08-01
Classical electrodynamics has some annoying rough edges. The self-energy of charges is infinite without a cutoff. The calculation of relativistic trajectories is difficult because of retardation and an average radiation reaction term. By reconceptuallizing electrodynamics in terms of exchanges of impulses rather than describing it by forces and potentials, we eliminate these problems. A fully relativistic theory using photonlike null impulses is developed. Numerical calculations for a two-body, one-impulse-in-transit model are discussed. A simple relationship between center-of-mass scattering angle and angular momentum was found. It reproduces the Rutherford cross section at low velocities and agrees with the leading term of relativistic distinguishable-particle quantum cross sections (Møller, Mott) when the distance of closest approach is larger than the Compton wavelength of the particle. Magnetism emerges as a consequence of viewing retarded and advanced interactions from the vantage point of an instantaneous radius vector. Radiation reaction becomes the local conservation of energy-momentum between the radiating particle and the emitted impulse. A net action is defined that could be used in developing quantum dynamics without potentials. A reinterpretation of Newton's laws extends them to relativistic motion.
First principles calculations of structural, electronic and thermal ...
Indian Academy of Sciences (India)
Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...
First-principle calculations of the structural, electronic ...
Indian Academy of Sciences (India)
First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ... functional theory (DFT) combined with the quasi-harmonic .... is consistent with Vegard's law which assumes that the lat- tice constant varies .... reflects a charge-transfer effect which is due to the different.
Inverse boundary element calculations based on structural modes
DEFF Research Database (Denmark)
Juhl, Peter Møller
2007-01-01
The inverse problem of calculating the flexural velocity of a radiating structure of a general shape from measurements in the field is often solved by combining a Boundary Element Method with the Singular Value Decomposition and a regularization technique. In their standard form these methods sol...
Calculation of forces arising from impacting projectiles upon yielding structures
International Nuclear Information System (INIS)
Drittler, K.; Gruner, P.; Krivy, J.
1977-01-01
Calculations concerning the impact of airplanes upon nuclear power plant buildings usually imply that the building [QUOTE]acts' as a rigid target. This assumption is justified for considerations concerning the structural integrity of the building being hit. However, for investigating induced vibrations of components within the structure, this approach might-in general-be too conservative. It is expected, that yielding of the structure during impact reduces the peak values of the loads and changes the temporal behaviour of the load function which is obtained for a rigid target. To calculate the changes of the load function which are due to deformations of the structure, Riera's method is extended for the case of a yielding target. The calculations are performed with a one-dimensional model for the projectile. The presented model calculations seem to verify that the motion of the target does not have much influence on the impact force for projectiles similar to the model projectile, provided the displacement of the yielding target is small in comparison with the path covered by the free-flying projectile during a time which is equivalent to the total time of impact. (Auth.)
Design guide for calculating fluid damping for circular cylindrical structures
International Nuclear Information System (INIS)
Chen, S.S.
1983-06-01
Fluid damping plays an important role for structures submerged in fluid, subjected to flow, or conveying fluid. This design guide presents a summary of calculational procedures and design data for fluid damping for circular cylinders vibrating in quiescent fluid, crossflow, and parallel flow
A sub-structure method for multidimensional integral transport calculations
International Nuclear Information System (INIS)
Kavenoky, A.; Stankovski, Z.
1983-03-01
A new method has been developed for fine structure burn-up calculations of very heterogeneous large size media. It is a generalization of the well-known surface-source method, allowing coupling actual two-dimensional heterogeneous assemblies, called sub-structures. The method has been applied to a rectangular medium, divided into sub-structures, containing rectangular and/or cylindrical fuel, moderator and structure elements. The sub-structures are divided into homogeneous zones. A zone-wise flux expansion is used to formulate a direct collision probability problem within it (linear or flat flux expansion in the rectangular zones, flat flux in the others). The coupling of the sub-structures is performed by making extra assumptions on the currents entering and leaving the interfaces. The accuracies and computing times achieved are illustrated by numerical results on two benchmark problems
Calculation of forces arising from impacting projectiles upon yielding structures
International Nuclear Information System (INIS)
Drittler, K.; Gruner, P.; Krivy, J.
1977-01-01
Calculations concerning the impact of airplanes upon nuclear power plant buildings usually imply that the building 'acts' as a rigid target. This assumption is justified for considerations concerning the structural integrity of the building being hit. However, for investigating induced vibrations of components within the structure, this approach might -in general- be too conservative. It is expected, that yielding of the structure during impact reduces the peak values of the loads and changes the temporal behavior of the load function which is obtained for a rigid target. To calculate the changes of the load function which are due to deformations of the structure, Riera's method is extended for the case of a yielding target. In view of the applications of the calculations to the impact of airplanes upon buildings which are constructed to withstand loads of this kind without serious damage and without large deformations, it is possible to simplify the calculations to some extent. That is, the investigations need not take into account in detail the behavior of the target during impact. The calculations are performed with a one-dimensional model for the projectile. The direction of impact is perpendicular to the target surface; direction of impact and projectile axis coincide. The calculations were performed for several initial velocities of the projectiles simulating a fast flying military airplane. Variations of the peak values of the load functions as compared to corresponding values for a rigid target do not exceed about 10%. The overall temporal behavior of the load curves turns out to be not very sensitive to the yielding of the target, though, in some cases displacements in time of the peak positions within a single load curve do arise
Atomic structure calculations and identification of EUV and SXR spectral lines in Sr XXX
International Nuclear Information System (INIS)
Goyal, Arun; Khatri, Indu; Aggarwal, Sunny; Singh, A.K.; Mohan, Man
2015-01-01
We report an extensive theoretical study of atomic data for Sr XXX in a wide range with L-shell electron excitations to the M-shell. We have calculated energy levels, wave-function compositions and lifetimes for lowest 113 fine structure levels and wavelengths of an extreme Ultraviolet (EUV) and soft X-ray (SXR) transitions. We have employed multi-configuration Dirac Fock method (MCDF) approach within the framework of Dirac–Coulomb Hamiltonian including quantum electrodynamics (QED) and Breit corrections. We have also presented the radiative data for electric and magnetic dipole (E1, M1) and quadrupole (E2, M2) transitions from the ground state. We have made comparisons with available energy levels compiled by NIST and achieve good agreement. But due to inadequate data in the literature, analogous relativistic distorted wave calculations have also been performed using flexible atomic code (FAC) to assess the reliability and accuracy of our results. Additionally, we have provided new atomic data for Sr XXX which is not published elsewhere in the literature and we believe that our results may be beneficial in fusion plasma research and astrophysical investigations and applications. - Highlights: • 113 Lowest levels for Sr XXX are calculated. • Extreme Ultraviolet (EUV) and soft-X ray (SXR) spectral lines are identified. • Wavelengths of EUV and SXR spectral lines are reported. • E1, E2, M1 and M2 transition rates, oscillator strengths and lines strengths for lowest 113 levels are presented. • Lifetimes for lowest 113 fine structure levels are provided
International Nuclear Information System (INIS)
Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.
1997-01-01
Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society
Chiral nucleon-nucleon forces in nuclear structure calculations
Directory of Open Access Journals (Sweden)
Coraggio L.
2016-01-01
Full Text Available Realistic nuclear potentials, derived within chiral perturbation theory, are a major breakthrough in modern nuclear structure theory, since they provide a direct link between nuclear physics and its underlying theory, namely the QCD. As a matter of fact, chiral potentials are tailored on the low-energy regime of nuclear structure physics, and chiral perturbation theory provides on the same footing two-nucleon forces as well as many-body ones. This feature fits well with modern advances in ab-initio methods and realistic shell-model. Here, we will review recent nuclear structure calculations, based on realistic chiral potentials, for both finite nuclei and infinite nuclear matter.
Effects of NMR spectral resolution on protein structure calculation.
Directory of Open Access Journals (Sweden)
Suhas Tikole
Full Text Available Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods.
Energy Technology Data Exchange (ETDEWEB)
Troxel, M. A.; Ishak, Mustapha; Peel, Austin, E-mail: troxel@utdallas.edu, E-mail: mishak@utdallas.edu, E-mail: austin.peel@utdallas.edu [Department of Physics, The University of Texas at Dallas, Richardson, TX 75080 (United States)
2014-03-01
The study of relativistic, higher order, and nonlinear effects has become necessary in recent years in the pursuit of precision cosmology. We develop and apply here a framework to study gravitational lensing in exact models in general relativity that are not restricted to homogeneity and isotropy, and where full nonlinearity and relativistic effects are thus naturally included. We apply the framework to a specific, anisotropic galaxy cluster model which is based on a modified NFW halo density profile and described by the Szekeres metric. We examine the effects of increasing levels of anisotropy in the galaxy cluster on lensing observables like the convergence and shear for various lensing geometries, finding a strong nonlinear response in both the convergence and shear for rays passing through anisotropic regions of the cluster. Deviation from the expected values in a spherically symmetric structure are asymmetric with respect to path direction and thus will persist as a statistical effect when averaged over some ensemble of such clusters. The resulting relative difference in various geometries can be as large as approximately 2%, 8%, and 24% in the measure of convergence (1−κ) for levels of anisotropy of 5%, 10%, and 15%, respectively, as a fraction of total cluster mass. For the total magnitude of shear, the relative difference can grow near the center of the structure to be as large as 15%, 32%, and 44% for the same levels of anisotropy, averaged over the two extreme geometries. The convergence is impacted most strongly for rays which pass in directions along the axis of maximum dipole anisotropy in the structure, while the shear is most strongly impacted for rays which pass in directions orthogonal to this axis, as expected. The rich features found in the lensing signal due to anisotropic substructure are nearly entirely lost when one treats the cluster in the traditional FLRW lensing framework. These effects due to anisotropic structures are thus likely to
Evaluation of calculational and material models for concrete containment structures
International Nuclear Information System (INIS)
Dunham, R.S.; Rashid, Y.R.; Yuan, K.A.
1984-01-01
A computer code utilizing an appropriate finite element, material and constitutive model has been under development as a part of a comprehensive effort by the Electric Power Research Institute (EPRI) to develop and validate a realistic methodology for the ultimate load analysis of concrete containment structures. A preliminary evaluation of the reinforced and prestressed concrete modeling capabilities recently implemented in the ABAQUS-EPGEN code has been completed. This effort focuses on using a state-of-the-art calculational model to predict the behavior of large-scale reinforced concrete slabs tested under uniaxial and biaxial tension to simulate the wall of a typical concrete containment structure under internal pressure. This paper gives comparisons between calculations and experimental measurements for a uniaxially-loaded specimen. The calculated strains compare well with the measured strains in the reinforcing steel; however, the calculations gave diffused cracking patterns that do not agree with the discrete cracking observed in the experiments. Recommendations for improvement of the calculational models are given. (orig.)
Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study
International Nuclear Information System (INIS)
Abe, Minori; Mori, Sayaka; Nakajima, Takahito; Hirao, Kimihiko
2005-01-01
Relativistic four-component calculations at several correlated levels have been performed for diatomic PtCu, PtAg, and PtAu molecules. The ground state spectroscopic constants of PtCu were calculated using the four-component MP2 method, and show good agreement with experiment. We also performed calculations on the experimentally unknown species, PtAg and PtAu, and the mono-cationic systems, PtCu + , PtAg + , and PtAu + . The low-lying excited states of these diatomic molecules were also investigated using the four-component multi-reference CI method
Price, R H
1993-01-01
Work reported in the workshop on relativistic astrophysics spanned a wide varicy of topics. Two speciﬁc areas seemed of particular interest. Much attention was focussed on gravitational wave sources, especially on the waveforms they produce, and progress was reported in theoretical and observational aspects of accretion disks.
Sahoo, Raghunath
2016-01-01
This lecture note covers Relativistic Kinematics, which is very useful for the beginners in the field of high-energy physics. A very practical approach has been taken, which answers "why and how" of the kinematics useful for students working in the related areas.
International Nuclear Information System (INIS)
Font, J. A.
2015-01-01
The relativistic astrophysics is the field of astrophysics employing the theory of relativity Einstein as physical-mathematical model is to study the universe. This discipline analyzes astronomical contexts in which the laws of classical mechanics of Newton's law of gravitation are not valid. (Author)
Molecular structures from density functional calculations with simulated annealing
International Nuclear Information System (INIS)
Jones, R.O.
1991-01-01
The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)
International Nuclear Information System (INIS)
Azadegan, B.; Wagner, W.
2015-01-01
We present a Mathematica package for simulation of spectral-angular distributions and energy spectra of planar channeling radiation of relativistic electrons and positrons channeled along major crystallographic planes of a diamond-structure or tungsten single crystal. The program is based on the classical theory of channeling radiation which has been successfully applied to study planar channeling of light charged particles at energies higher than 100 MeV. Continuous potentials for different planes of diamond, Si, Ge and W single crystals are calculated using the Doyle–Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the classical one-dimensional equation of motion. The code is designed to calculate the trajectories, velocities and accelerations of electrons (positrons) channeled by the planar continuous potential. In the framework of classical electrodynamics, these data allow realistic simulations of spectral-angular distributions and energy spectra of planar channeling radiation. Since the generated output is quantitative, the results of calculation may be useful, e.g., for setup configuration and crystal alignment in channeling experiments, for the study of the dependence of channeling radiation on the input parameters of particle beams with respect to the crystal orientation, but also for the simulation of positron production by means of pair creation what is mandatory for the design of efficient positron sources necessary in high-energy and collider physics. Although the classical theory of channeling is well established for long time, there is no adequate library program for simulation of channeling radiation up to now, which is commonly available, sufficiently simple and effective to employ and, therefore, of benefit as for special investigations as for a quick overview of basic features of this type of radiation
Wavelets in self-consistent electronic structure calculations
International Nuclear Information System (INIS)
Wei, S.; Chou, M.Y.
1996-01-01
We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society
Microscopic calculations of nuclear structure and nuclear correlations
International Nuclear Information System (INIS)
Wiringa, R.B.
1992-01-01
A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods
Relativistic description of atomic nuclei
International Nuclear Information System (INIS)
Krutov, V.A.
1985-01-01
Papers on the relativistic description of nuclei are reviewed. The Brown and Rho ''small'' bag'' model is accepted for hardrons. Meson exchange potentials of the nucleon-nucleon interaction have been considered. Then the transition from a system of two interacting nucleons has been performed to the relativistic nucleus description as a multinucleon system on the basis of OBEP (one-boson exchange potential). The proboem of OPEP (one-pion-exchange potential) inclusion to a relativistic scheme is discussed. Simplicity of calculations and attractiveness of the Walecka model for specific computations and calculations was noted. The relativistic model of nucleons interacting through ''effective'' scalar and vector boson fields was used in the Walacka model for describing neutronaand nuclear mater matters
Development and application of advanced methods for electronic structure calculations
DEFF Research Database (Denmark)
Schmidt, Per Simmendefeldt
. For this reason, part of this thesis relates to developing and applying a new method for constructing so-called norm-conserving PAW setups, that are applicable to GW calculations by using a genetic algorithm. The effect of applying the new setups significantly affects the absolute band positions, both for bulk......This thesis relates to improvements and applications of beyond-DFT methods for electronic structure calculations that are applied in computational material science. The improvements are of both technical and principal character. The well-known GW approximation is optimized for accurate calculations...... of electronic excitations in two-dimensional materials by exploiting exact limits of the screened Coulomb potential. This approach reduces the computational time by an order of magnitude, enabling large scale applications. The GW method is further improved by including so-called vertex corrections. This turns...
Calculation of atom displacement cross section for structure material
International Nuclear Information System (INIS)
Liu Ping; Xu Yiping
2015-01-01
The neutron radiation damage in material is an important consideration of the reactor design. The radiation damage of materials mainly comes from atom displacements of crystal structure materials. The reaction cross sections of charged particles, cross sections of displacements per atom (DPA) and KERMA are the basis of radiation damage calculation. In order to study the differences of DPA cross sections with different codes and different evaluated nuclear data libraries, the DPA cross sections for structure materials were calculated with UNF and NJOY codes, and the comparisons of results were given. The DPA cross sections from different evaluated nuclear data libraries were compared. And the comparison of DPA cross sections between NJOY and Monte Carlo codes was also done. The results show that the differences among these evaluated nuclear data libraries exist. (authors)
Energy Technology Data Exchange (ETDEWEB)
Le Bourdiec, S
2007-03-15
Artificial satellites operate in an hostile radiation environment, the Van Allen radiation belts, which partly condition their reliability and their lifespan. In order to protect them, it is necessary to characterize the dynamics of the energetic electrons trapped in these radiation belts. This dynamics is essentially determined by the interactions between the energetic electrons and the existing electromagnetic waves. This work consisted in designing a numerical scheme to solve the equations modelling these interactions: the relativistic Vlasov-Maxwell system of equations. Our choice was directed towards methods of direct integration. We propose three new spectral methods for the momentum discretization: a Galerkin method and two collocation methods. All of them are based on scaled Hermite functions. The scaling factor is chosen in order to obtain the proper velocity resolution. We present in this thesis the discretization of the one-dimensional Vlasov-Poisson system and the numerical results obtained. Then we study the possible extensions of the methods to the complete relativistic problem. In order to reduce the computing time, parallelization and optimization of the algorithms were carried out. Finally, we present 1Dx-3Dv (mono-dimensional for x and three-dimensional for velocity) computations of Weibel and whistler instabilities with one or two electrons species. (author)
Thick-Restart Lanczos Method for Electronic Structure Calculations
International Nuclear Information System (INIS)
Simon, Horst D.; Wang, L.-W.; Wu, Kesheng
1999-01-01
This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-self-consistent electronic structure calculations
Atomic structure calculations on the CRAY X-MP
International Nuclear Information System (INIS)
Fischer, C.F.
1989-01-01
Atomic structure calculations require both radial and angular integrations, where the latter are often based on Racah algebra. With relatively minor modifications, good performance is obtained on vector machines for radial integrations. Angular integrations, however, present the bottleneck. In this paper some recent improvements in the algorithms for angular integrations are described, as well as some multitasking experiments on the CRAY X-MP and CRAY 2. These show that the workload can easily be distributed evenly among available processors with dynamic scheduling
The Poisson equation at second order in relativistic cosmology
International Nuclear Information System (INIS)
Hidalgo, J.C.; Christopherson, Adam J.; Malik, Karim A.
2013-01-01
We calculate the relativistic constraint equation which relates the curvature perturbation to the matter density contrast at second order in cosmological perturbation theory. This relativistic ''second order Poisson equation'' is presented in a gauge where the hydrodynamical inhomogeneities coincide with their Newtonian counterparts exactly for a perfect fluid with constant equation of state. We use this constraint to introduce primordial non-Gaussianity in the density contrast in the framework of General Relativity. We then derive expressions that can be used as the initial conditions of N-body codes for structure formation which probe the observable signature of primordial non-Gaussianity in the statistics of the evolved matter density field
Muonium hyperfine structure : An analytical solution to perturbative calculations
International Nuclear Information System (INIS)
Wotzasek, C.J.; Gregorio, M.A.; Reinecke, S.
1982-01-01
The purely coulombian contribution to the terms of order E sub(F) (α 2 m sub(e)/m sub(μ))ln α - 1 of the hyperfine splitting of muonium is computed. Results agree with those of other authors. The goal of the work was twofold: first, to confirm that contribution; second, and perhaps more important, to check the analytic solution of the relativistic coulombian problem of the Bethe-Salpeter equation with instantaneous kernel. (Author) [pt
Hakim, Rémi
1994-01-01
Il existe à l'heure actuelle un certain nombre de théories relativistes de la gravitation compatibles avec l'expérience et l'observation. Toutefois, la relativité générale d'Einstein fut historiquement la première à fournir des résultats théoriques corrects en accord précis avec les faits.
International Nuclear Information System (INIS)
Marks, R.
1985-09-01
Theoretical analysis is presented of a relativisic klystron; i.e. a high-relativistic bunched electron beam which is sent through a succession of tuned cavities and has its energy replenished by periodic induction accelerator units. Parameters are given for a full-size device and for an experimental device using the FEL at the ETA; namely the ELF Facility. 6 refs., 2 figs
DEFF Research Database (Denmark)
Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.
2013-01-01
is almost quantitatively reproduced in the ZORA and ECP calculations. In addition, the effect of the exchange-correlation functional and one-electron basis set was studied by employing the two generalized gradient approximation (GGA) functionals, BLYP and PBE, as well as their hybrid version B3LYP and PBE0...
Photonic band structure calculations using nonlinear eigenvalue techniques
International Nuclear Information System (INIS)
Spence, Alastair; Poulton, Chris
2005-01-01
This paper considers the numerical computation of the photonic band structure of periodic materials such as photonic crystals. This calculation involves the solution of a Hermitian nonlinear eigenvalue problem. Numerical methods for nonlinear eigenvalue problems are usually based on Newton's method or are extensions of techniques for the standard eigenvalue problem. We present a new variation on existing methods which has its derivation in methods for bifurcation problems, where bordered matrices are used to compute critical points in singular systems. This new approach has several advantages over the current methods. First, in our numerical calculations the new variation is more robust than existing techniques, having a larger domain of convergence. Second, the linear systems remain Hermitian and are nonsingular as the method converges. Third, the approach provides an elegant and efficient way of both thinking about the problem and organising the computer solution so that only one linear system needs to be factorised at each stage in the solution process. Finally, first- and higher-order derivatives are calculated as a natural extension of the basic method, and this has advantages in the electromagnetic problem discussed here, where the band structure is plotted as a set of paths in the (ω,k) plane
Efficient evaluation of atom tunneling combined with electronic structure calculations.
Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes
2018-03-14
Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.
International Nuclear Information System (INIS)
Chen, Zaigao; Wang, Jianguo; Wang, Yue
2015-01-01
This letter optimizes synchronously 18 parameters of a relativistic backward wave oscillator with non-uniform slow wave structure (SWS) and a resonant reflector by using the parallel genetic algorithms and particle-in-cell simulation. The optimization results show that the generation efficiency of microwave from the electron beam has increased 32% compared to that of the original device. After optimization, the electromagnetic mode propagating in the resonant changes from the original TM 020 mode of reflector to higher-order TM 021 mode, which has a high reflection coefficient in a broader frequency range than that of the former. The modulation of current inside the optimized device is much deeper than that in the original one. The product of the electric field and current is defined. Observing this product, it is found that the interaction of the electron beam with the electromagnetic wave in the optimized device is much stronger than that in the original device, and at the rear part of SWS of the optimized device, the electron beam dominantly gives out the energy to the electromagnetic wave, leading to the higher generation efficiency of microwave than that of the original device
Relativistic many-body theory of atomic transitions: the relativistic equation-of-motion approach
International Nuclear Information System (INIS)
Huang, K.N.
1981-01-01
An equation-of-motion approach is used to develop the relativistic many-body theory of atomic transitions. The relativistic equations of motion for transition matrices are formulated using techniques of quantum field theory. To reduce the equation of motion to a tractable form which is appropriate for numerical calculations, a graphical method is employed to resolve the complication arising from the antisymmetrization and angular momentum coupling. The relativistic equation-of-motion method allows an ab initio treatment of correlation and relativistic effects in both closed- and open-shell many-body systems. A special case of the present formulation reduces to the relativistic random-phase approximation
Calculation of hadronic part of photon structure function in QCD
International Nuclear Information System (INIS)
Gorskij, A.S.; Ioffe, B.L.; Oganesyan, A.G.; Khodzhamiryan, A.Yu.
1989-01-01
The photon structure function in QCD in the intermediate region of the Bjorken variable 0.2 2 /2pq, where q 2 is the hard photon virtuality, p is the soft photon momentum) is calculated. It is shown that without introduction of fitting parameters the experimental data can be described in the range 3GeV 2 ≤Q 2 2 /Q 2 =-q 2 /not taking account for the leading logarithmic corrections. It is demonstrated that the corrections proportional to μ ν 2 > to the hard photon scattering amplitude on the longitudinal soft photon and to the Callan-Gross relation vanish. 16 refs.; 6 figs
Comparison of optimization methods for electronic-structure calculations
International Nuclear Information System (INIS)
Garner, J.; Das, S.G.; Min, B.I.; Woodward, C.; Benedek, R.
1989-01-01
The performance of several local-optimization methods for calculating electronic structure is compared. The fictitious first-order equation of motion proposed by Williams and Soler is integrated numerically by three procedures: simple finite-difference integration, approximate analytical integration (the Williams-Soler algorithm), and the Born perturbation series. These techniques are applied to a model problem for which exact solutions are known, the Mathieu equation. The Williams-Soler algorithm and the second Born approximation converge equally rapidly, but the former involves considerably less computational effort and gives a more accurate converged solution. Application of the method of conjugate gradients to the Mathieu equation is discussed
Self-consistent electronic-structure calculations for interface geometries
International Nuclear Information System (INIS)
Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.
1992-01-01
This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method
Design and structural calculation of nuclear power plant mechanical components
International Nuclear Information System (INIS)
Amaral, J.A.R. do
1986-01-01
The mechanical components of a nuclear power plant must show high quality and safety due to the presence of radioactivity. Besides the perfect functioning during the rigid operating conditions, some postulated loadings are foreseen, like earthquake and loss of coolant accidents, which must be also considered in the design. In this paper, it is intended to describe the design and structural calculations concept and development, the interactions with the piping and civil designs, as well as their influences in the licensing process with the authorities. (Author) [pt
Coupling structure calculations for ion cyclotron heating of Tore Supra
International Nuclear Information System (INIS)
Bannelier, P.
1986-12-01
Two structures are studied: antennas and waveguides. After some recalls on transmission lines with losses, the theory is applied to antennas with inner adaptation: the problem is to calculate the impedance necessary for complete adaptation of antenna to the power line and the generator. The Faraday screen role is detailed and studied: the per-unit length loss resistance due to ohmic losses in the screen which lower the plasma-coupled maximum power. Waveguide coupling theory is also presented. Coupling between wave guide and plasma is evaluated [fr
Relativistic studies in actinides
International Nuclear Information System (INIS)
Weinberger, P.; Gonis, A.
1987-01-01
In this review the theoretical background is given for a relativistic description for actinide systems. A short introduction is given of the density functional theory which forms the basis for a fully relativistic single-particle theory. A section on the Dirac Hamiltonian is followed by a brief summary on group theoretical concepts. Single site scattering is presented such that formal extensions to the case of the presence of an internal (external) magnetic field and/or anisotropic scattering are evident. Multiple scattering is discussed such that it can readily be applied also to the problem of dislocations. In connection with the problem of selfconsistency particular attention is drawn to the use of complex energies. Finally the various theoretical aspects discussed are illustrated through the results of numerical calculations. 101 refs.; 37 figs.; 5 tabs
First principle calculations of alkali hydride electronic structures
International Nuclear Information System (INIS)
Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N
2007-01-01
Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties
Priti, Gangwar, Reetesh Kumar; Srivastava, Rajesh
2018-04-01
A collisional radiative (C-R) model has been developed to diagnose the rf generated Ar-O2 (0%-5%) mixture plasma at low temperatures. Since in such plasmas the most dominant process is an electron impact excitation process, we considered several electron impact fine structure transitions in an argon atom from its ground as well as excited states. The cross-sections for these transitions have been obtained using the reliable fully relativistic distorted wave theory. Processes which account for the coupling of argon with the oxygen molecules have been further added to the model. We couple our model to the optical spectroscopic measurements reported by Jogi et al. [J. Phys. D: Appl. Phys. 47, 335206 (2014)]. The plasma parameters, viz. the electron density (ne) and the electron temperature (Te) as a function of O2 concentration have been obtained using thirteen intense emission lines out of 3p54p → 3p54s transitions observed in their spectroscopic measurements. It is found that as the content of O2 in Ar increases from 0%-5%, Te increases in the range 0.85-1.7 eV, while the electron density decreases from 2.76 × 1012-2.34 × 1011 cm-3. The Ar-3p54s (1si) fine-structure level populations at our extracted plasma parameters are found to be in very good agreement with those obtained from the measurements. Furthermore, we have estimated the individual contributions coming from the ground state, 1si manifolds and cascade contributions to the population of the radiating Ar-3p54p (2pi) states as a function of a trace amount of O2. Such information is very useful to understand the importance of various processes occurring in the plasma.
Relativistic Quantum Mechanics
International Nuclear Information System (INIS)
Antoine, J-P
2004-01-01
The aim of relativistic quantum mechanics is to describe the finer details of the structure of atoms and molecules, where relativistic effects become nonnegligible. It is a sort of intermediate realm, between the familiar nonrelativistic quantum mechanics and fully relativistic quantum field theory, and thus it lacks the simplicity and elegance of both. Yet it is a necessary tool, mostly for quantum chemists. Pilkuhn's book offers to this audience an up-to-date survey of these methods, which is quite welcome since most previous textbooks are at least ten years old. The point of view of the author is to start immediately in the relativistic domain, following the lead of Maxwell's equations rather than classical mechanics, and thus to treat the nonrelativistic version as an approximation. Thus Chapter 1 takes off from Maxwell's equations (in the noncovariant Coulomb gauge) and gradually derives the basic aspects of Quantum Mechanics in a rather pedestrian way (states and observables, Hilbert space, operators, quantum measurement, scattering,. Chapter 2 starts with the Lorentz transformations, then continues with the Pauli spin equation and the Dirac equation and some of their applications (notably the hydrogen atom). Chapter 3 is entitled 'Quantum fields and particles', but falls short of treating quantum field theory properly: only creation/annihilation operators are considered, for a particle in a box. The emphasis is on two-electron states (the Pauli principle, the Foldy--Wouthuysen elimination of small components of Dirac spinors, Breit projection operators. Chapter 4 is devoted to scattering theory and the description of relativistic bound states. Chapter 5, finally, covers hyperfine interactions and radiative corrections. As we said above, relativistic quantum mechanics is by nature limited in scope and rather inelegant and Pilkuhn's book is no exception. The notation is often heavy (mostly noncovariant) and the mathematical level rather low. The central topic
Electronic structure of SnS deduced from photoelectron spectra and band-structure calculations
Ettema, A.R.H.F.; Groot, R.A. de; Haas, C.; Turner, T.S.
1992-01-01
SnS is a layer compound with a phase transition from a high-temperature β phase to a low-temperature α phase with a lower symmetry. Ab initio band-structure calculations are presented for both phases. The calculations show that the charge distributions in the two phases are very similar. However,
Collision strengths from ground levels of Ti XIII using relativistic-Breit-Pauli approximation
International Nuclear Information System (INIS)
Mohan, M.; Hibbert, H.; Burke, P.G.; Keenan, F.
1998-09-01
The R-matrix method is used to calculate collision strengths from ground state to the first twenty-six fine structure levels of neon-like titanium by including the relativistic term coupling coefficients in the semi-Breit-Pauli approximation. Configuration interaction wave-functions are used to represent the first fifteen lowest LS-coupled target states in the R-matrix expansion. Results obtained are compared with other calculations. This is the first detailed calculation on this ion in which relativistic, exchange, channel couplings and short-range correlation effects are taken into account. (author)
Quantum chemical calculations in the structural analysis of phloretin
Gómez-Zavaglia, Andrea
2009-07-01
In this work, a conformational search on the molecule of phloretin [2',4',6'-Trihydroxy-3-(4-hydroxyphenyl)-propiophenone] has been performed. The molecule of phloretin has eight dihedral angles, four of them taking part in the carbon backbone and the other four, related with the orientation of the hydroxyl groups. A systematic search involving a random variation of the dihedral angles has been used to generate input structures for the quantum chemical calculations. Calculations at the DFT(B3LYP)/6-311++G(d,p) level of theory permitted the identification of 58 local minima belonging to the C 1 symmetry point group. The molecular structures of the conformers have been analyzed using hierarchical cluster analysis. This method allowed us to group conformers according to their similarities, and thus, to correlate the conformers' stability with structural parameters. The dendrogram obtained from the hierarchical cluster analysis depicted two main clusters. Cluster I included all the conformers with relative energies lower than 25 kJ mol -1 and cluster II, the remaining conformers. The possibility of forming intramolecular hydrogen bonds resulted the main factor contributing for the stability. Accordingly, all conformers depicting intramolecular H-bonds belong to cluster I. These conformations are clearly favored when the carbon backbone is as planar as possible. The values of the νC dbnd O and νOH vibrational modes were compared among all the conformers of phloretin. The redshifts associated with intramolecular H-bonds were correlated with the H-bonds distances and energies.
Observing microscopic structures of a relativistic object using a time-stretch strategy
Roussel, E.; Evain, C.; Le Parquier, M.; Szwaj, C.; Bielawski, S.; Manceron, L.; Brubach, J.-B.; Tordeux, M.-A.; Ricaud, J.-P.; Cassinari, L.; Labat, M.; Couprie, M.-E.; Roy, P.
2015-05-01
Emission of light by a single electron moving on a curved trajectory (synchrotron radiation) is one of the most well-known fundamental radiation phenomena. However experimental situations are more complex as they involve many electrons, each being exposed to the radiation of its neighbors. This interaction has dramatic consequences, one of the most spectacular being the spontaneous formation of spatial structures inside electrons bunches. This fundamental effect is actively studied as it represents one of the most fundamental limitations in electron accelerators, and at the same time a source of intense terahertz radiation (Coherent Synchrotron Radiation, or CSR). Here we demonstrate the possibility to directly observe the electron bunch microstructures with subpicosecond resolution, in a storage ring accelerator. The principle is to monitor the terahertz pulses emitted by the structures, using a strategy from photonics, time-stretch, consisting in slowing-down the phenomena before recording. This opens the way to unpreceeded possibilities for analyzing and mastering new generation high power coherent synchrotron sources.
Tests and calculation of the seismic behaviour of concrete structures
International Nuclear Information System (INIS)
Gauvain, J.; Hoffman, A.; Jeandidier, C.; Livolant, M.
1979-01-01
This paper deals with the frame type buildings, which are generally the most sensible to earthquakes. Its objectives are to describe the main phenomena governing the behaviour of such structures, when the earthquake level increases up to the structure collapse, to point out what type of calculation model shall be used to obtain good results and to give an estimation of the safety factors corresponding to the usual design practice. Extended experimental research on the behaviour of reinforced concrete beams and frames submitted to monotonic or cyclic loading has been done. These tests are very useful to build constitutive laws models, but as they do not reproduce the earthquake loads, they do not simulate directly what happens to the structure during an earthquake. For that reason, since 1966, dynamics tests were performed using vibration generators or shaking-tables. As an example of that type of test and of the corresponding results, we describe here with more details the tests made at the Saclay Center, on a shaking-table called VESUVE, on simple beams and frames
A ceramic radial insulation structure for a relativistic electron beam vacuum diode.
Xun, Tao; Yang, Hanwu; Zhang, Jiande; Liu, Zhenxiang; Wang, Yong; Zhao, Yansong
2008-06-01
For one kind of a high current diode composed of a small disk-type alumina ceramic insulator water/vacuum interface, the insulation structure was designed and experimentally investigated. According to the theories of vacuum flashover and the rules for radial insulators, a "cone-column" anode outline and the cathode shielding rings were adopted. The electrostatic field along the insulator surface was obtained by finite element analysis simulating. By adjusting the outline of the anode and reshaping the shielding rings, the electric fields were well distributed and the field around the cathode triple junction was effectively controlled. Area weighted statistical method was applied to estimate the surface breakdown field. In addition, the operating process of an accelerator based on a spiral pulse forming line (PFL) was simulated through the PSPICE software to get the waveform of charging and diode voltage. The high voltage test was carried out on a water dielectric spiral PFL accelerator with long pulse duration, and results show that the diode can work stably in 420 kV, 200 ns conditions. The experimental results agree with the theoretical and simulated results.
International Nuclear Information System (INIS)
Nagornyj, S.I.; Kasatkin, Yu.A.; Zolenko, V.A.
1992-01-01
A study is made of the effects of Lorentz invariance and nuclear current conservation in calculations of the AΦ-asymmetry of the cross sections for (e,e',p) reactions on few-body systems. The AΦ-value is shown to be very sensitive to different relativistic effects and to nuclear current conservation. In the quasi-elastic region (q 2 /2mν∼1, P mis /m p cm >50 0 the AΦ-asymmetry is determined by both the reaction mechanisms and the intranuclear dynamics. 12 refs.; 3 figs. (author)
Auxiliary basis expansions for large-scale electronic structure calculations.
Jung, Yousung; Sodt, Alex; Gill, Peter M W; Head-Gordon, Martin
2005-05-10
One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. Hence it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.
Gravitationally confined relativistic neutrinos
Vayenas, C. G.; Fokas, A. S.; Grigoriou, D.
2017-09-01
Combining special relativity, the equivalence principle, and Newton’s universal gravitational law with gravitational rather than rest masses, one finds that gravitational interactions between relativistic neutrinos with kinetic energies above 50 MeV are very strong and can lead to the formation of gravitationally confined composite structures with the mass and other properties of hadrons. One may model such structures by considering three neutrinos moving symmetrically on a circular orbit under the influence of their gravitational attraction, and by assuming quantization of their angular momentum, as in the Bohr model of the H atom. The model contains no adjustable parameters and its solution, using a neutrino rest mass of 0.05 eV/c2, leads to composite state radii close to 1 fm and composite state masses close to 1 GeV/c2. Similar models of relativistic rotating electron - neutrino pairs give a mass of 81 GeV/c2, close to that of W bosons. This novel mechanism of generating mass suggests that the Higgs mass generation mechanism can be modeled as a latent gravitational field which gets activated by relativistic neutrinos.
Zhang, Bing; Li, Kunyang
2018-02-01
The “Breakthrough Starshot” aims at sending near-speed-of-light cameras to nearby stellar systems in the future. Due to the relativistic effects, a transrelativistic camera naturally serves as a spectrograph, a lens, and a wide-field camera. We demonstrate this through a simulation of the optical-band image of the nearby galaxy M51 in the rest frame of the transrelativistic camera. We suggest that observing celestial objects using a transrelativistic camera may allow one to study the astronomical objects in a special way, and to perform unique tests on the principles of special relativity. We outline several examples that suggest transrelativistic cameras may make important contributions to astrophysics and suggest that the Breakthrough Starshot cameras may be launched in any direction to serve as a unique astronomical observatory.
Relativistic magnetohydrodynamics
Energy Technology Data Exchange (ETDEWEB)
Hernandez, Juan; Kovtun, Pavel [Department of Physics and Astronomy, University of Victoria,Victoria, BC, V8P 5C2 (Canada)
2017-05-02
We present the equations of relativistic hydrodynamics coupled to dynamical electromagnetic fields, including the effects of polarization, electric fields, and the derivative expansion. We enumerate the transport coefficients at leading order in derivatives, including electrical conductivities, viscosities, and thermodynamic coefficients. We find the constraints on transport coefficients due to the positivity of entropy production, and derive the corresponding Kubo formulas. For the neutral state in a magnetic field, small fluctuations include Alfvén waves, magnetosonic waves, and the dissipative modes. For the state with a non-zero dynamical charge density in a magnetic field, plasma oscillations gap out all propagating modes, except for Alfvén-like waves with a quadratic dispersion relation. We relate the transport coefficients in the “conventional” magnetohydrodynamics (formulated using Maxwell’s equations in matter) to those in the “dual” version of magnetohydrodynamics (formulated using the conserved magnetic flux).
QED Based Calculation of the Fine Structure Constant
Energy Technology Data Exchange (ETDEWEB)
Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2016-10-13
Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ^{2}. This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.
Energy Technology Data Exchange (ETDEWEB)
Kohn, S.; Weare, J.; Ong, E.; Baden, S.
1997-05-01
We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object- oriented adaptive mesh refinement framework.
International Nuclear Information System (INIS)
Araujo, Wilson Roberto Barbosa de
1995-01-01
In this dissertation, we present a model for the nucleon, which is composed by three relativistic quarks interacting through a contract force. The nucleon wave-function was obtained from the Faddeev equation in the null-plane. The covariance of the model under kinematical null-plane boots is discussed. The electric proton form-factor, calculated from the Faddeev wave-function, was in agreement with the data for low-momentum transfers and described qualitatively the asymptotic region for momentum transfers around 2 GeV. (author)
Relativistic nuclear collisions: theory
International Nuclear Information System (INIS)
Gyulassy, M.
1980-07-01
Some of the recent theoretical developments in relativistic (0.5 to 2.0-GeV/nucleon) nuclear collisions are reviewed. The statistical model, hydrodynamic model, classical equation of motion calculations, billiard ball dynamics, and intranuclear cascade models are discussed in detail. Inclusive proton and pion spectra are analyzed for a variety of reactions. Particular attention is focused on how the complex interplay of the basic reaction mechanism hinders attempts to deduce the nuclear matter equation of state from data. 102 references, 19 figures
NUMERICAL CALCULATIONS IN GEOMECHANICS APPLICABLE TO LINEAR STRUCTURES
Directory of Open Access Journals (Sweden)
Vlasov Aleksandr Nikolaevich
2012-10-01
Full Text Available The article covers the problem of applicability of finite-element and engineering methods to the development of a model of interaction between pipeline structures and the environment in the complex conditions with a view to the simulation and projection of exogenous geological processes, trustworthy assessment of their impacts on the pipeline, and the testing of varied calculation methodologies. Pipelining in the areas that have a severe continental climate and permafrost soils is accompanied by cryogenic and exogenous processes and developments. It may also involve the development of karst and/or thermokarst. The adverse effect of the natural environment is intensified by the anthropogenic impact produced onto the natural state of the area, causing destruction of forests and other vegetation, changing the ratio of soils in the course of the site planning, changing the conditions that impact the surface and underground waters, and causing the thawing of the bedding in the course of the energy carrier pumping, etc. The aforementioned consequences are not covered by effective regulatory documents. The latter constitute general and incomplete recommendations in this respect. The appropriate mathematical description of physical processes in complex heterogeneous environments is a separate task to be addressed. The failure to consider the above consequences has repeatedly caused both minor damages (denudation of the pipeline, insulation stripping and substantial accidents; the rectification of their consequences was utterly expensive. Pipelining produces a thermal impact on the environment; it may alter the mechanical properties of soils and de-frost the clay. The stress of the pipeline is one of the principal factors that determines its strength and safety. The pipeline stress exposure caused by loads and impacts (self-weight, internal pressure, etc. may be calculated in advance, and the accuracy of these calculations is sufficient for practical
Nonlinear dynamics of the relativistic standard map
International Nuclear Information System (INIS)
Nomura, Y.; Ichikawa, Y.H.; Horton, W.
1991-04-01
Heating and acceleration of charged particles by RF fields have been extensively investigated by the standard map. The question arises as to how the relativistic effects change the nonlinear dynamical behavior described by the classical standard map. The relativistic standard map is a two parameter (K, Β = ω/kc) family of dynamical systems reducing to the standard map when Β → 0. For Β ≠ 0 the relativistic mass increase suppresses the onset of stochasticity. It shown that the speed of light limits the rate of advance of the phase in the relativistic standard map and introduces KAM surfaces persisting in the high momentum region. An intricate structure of mixing in the higher order periodic orbits and chaotic orbits is analyzed using the symmetry properties of the relativistic standard map. The interchange of the stability of the periodic orbits in the relativistic standard map is also observed and is explained by the local linear stability of the orbits. 12 refs., 16 figs
Cucinotta, F. A.; Wilson, J. W.; Shavers, M. R.; Katz, R.
1996-01-01
It has long been suggested that inactivation severely effects the probability of mutation by heavy ions in mammalian cells. Heavy ions have observed cross sections of inactivation that approach and sometimes exceed the geometric size of the cell nucleus in mammalian cells. In the track structure model of Katz the inactivation cross section is found by summing an inactivation probability over all impact parameters from the ion to the sensitive sites within the cell nucleus. The inactivation probability is evaluated using the dose-response of the system to gamma-rays and the radial dose of the ions and may be equal to unity at small impact parameters for some ions. We show how the effects of inactivation may be taken into account in the evaluation of the mutation cross sections from heavy ions in the track structure model through correlation of sites for gene mutation and cell inactivation. The model is fit to available data for HPRT mutations in Chinese hamster cells and good agreement is found. The resulting calculations qualitatively show that mutation cross sections for heavy ions display minima at velocities where inactivation cross sections display maxima. Also, calculations show the high probability of mutation by relativistic heavy ions due to the radial extension of ions track from delta-rays in agreement with the microlesion concept. The effects of inactivation on mutations rates make it very unlikely that a single parameter such as LET or Z*2/beta(2) can be used to specify radiation quality for heavy ion bombardment.
Nuclear structure effects on calculated fast neutron reaction cross sections
International Nuclear Information System (INIS)
Avrigeanu, V.
1992-01-01
The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)
Methods in relativistic nuclear physics
International Nuclear Information System (INIS)
Danos, M.; Gillet, V.; Cauvin, M.
1984-01-01
This book is intended to provide the methods and tools for performing actual calculations for finite many-body systems of bound relativistic constituent particles. The aim is to cover thoroughly the methodological aspects of the relativistic many-body problem for bound states while avoiding the presentation of specific models. The many examples contained in the later part of the work are meant to give concrete illustrations of how to actually apply the methods which are given in the first part. The basic framework of the approach is the lagrangian field theory solved in the time-independent Schroedinger picture. (Auth.)
The relativistic feedback discharge model of terrestrial gamma ray flashes
Dwyer, Joseph R.
2012-02-01
As thunderclouds charge, the large-scale fields may approach the relativistic feedback threshold, above which the production of relativistic runaway electron avalanches becomes self-sustaining through the generation of backward propagating runaway positrons and backscattered X-rays. Positive intracloud (IC) lightning may force the large-scale electric fields inside thunderclouds above the relativistic feedback threshold, causing the number of runaway electrons, and the resulting X-ray and gamma ray emission, to grow exponentially, producing very large fluxes of energetic radiation. As the flux of runaway electrons increases, ionization eventually causes the electric field to discharge, bringing the field below the relativistic feedback threshold again and reducing the flux of runaway electrons. These processes are investigated with a new model that includes the production, propagation, diffusion, and avalanche multiplication of runaway electrons; the production and propagation of X-rays and gamma rays; and the production, propagation, and annihilation of runaway positrons. In this model, referred to as the relativistic feedback discharge model, the large-scale electric fields are calculated self-consistently from the charge motion of the drifting low-energy electrons and ions, produced from the ionization of air by the runaway electrons, including two- and three-body attachment and recombination. Simulation results show that when relativistic feedback is considered, bright gamma ray flashes are a natural consequence of upward +IC lightning propagating in large-scale thundercloud fields. Furthermore, these flashes have the same time structures, including both single and multiple pulses, intensities, angular distributions, current moments, and energy spectra as terrestrial gamma ray flashes, and produce large current moments that should be observable in radio waves.
Asymptotics of relativistic spin networks
International Nuclear Information System (INIS)
Barrett, John W; Steele, Christopher M
2003-01-01
The stationary phase technique is used to calculate asymptotic formulae for SO(4) relativistic spin networks. For the tetrahedral spin network this gives the square of the Ponzano-Regge asymptotic formula for the SU(2) 6j-symbol. For the 4-simplex (10j-symbol) the asymptotic formula is compared with numerical calculations of the spin network evaluation. Finally, we discuss the asymptotics of the SO(3, 1) 10j-symbol
International Nuclear Information System (INIS)
Volotka, A.V.
2006-01-01
Studies of the hyperfine splitting in hydrogen are strongly motivated by the level of accuracy achieved in recent atomic physics experiments, which yield finally model-independent informations about nuclear structure parameters with utmost precision. Considering the current status of the determination of corrections to the hyperfine splitting of the ground state in hydrogen, this thesis provides further improved calculations by taking into account the most recent value for the proton charge radius. Comparing theoretical and experimental data of the hyperfine splitting in hydrogen the proton-size contribution is extracted and a relativistic formula for this contribution is derived in terms of moments of the nuclear charge and magnetization distributions. An iterative scheme for the determination of the Zemach and magnetic radii of the proton is proposed. As a result, the Zemach and magnetic radii are determined and the values are compared with the corresponding ones deduced from data obtained in electron-proton scattering experiments. The extraction of the Zemach radius from a rescaled difference between the hyperfine splitting in hydrogen and in muonium is considered as well. Investigations of forbidden radiative transitions in few-electron ions within ab initio QED provide a most sensitive tool for probing the influence of relativistic electron-correlation and QED corrections to the transition rates. Accordingly, a major part of this thesis is devoted to detailed studies of radiative and interelectronic-interaction effects to the transition probabilities. The renormalized expressions for the corresponding corrections in one- and twoelectron ions as well as for ions with one electron over closed shells are derived employing the two-time Green's function method. Numerical results for the correlation corrections to magnetic transition rates in He-like ions are presented. For the first time also the frequency-dependent contribution is calculated, which has to be
Energy Technology Data Exchange (ETDEWEB)
Volotka, A.V.
2006-07-01
Studies of the hyperfine splitting in hydrogen are strongly motivated by the level of accuracy achieved in recent atomic physics experiments, which yield finally model-independent informations about nuclear structure parameters with utmost precision. Considering the current status of the determination of corrections to the hyperfine splitting of the ground state in hydrogen, this thesis provides further improved calculations by taking into account the most recent value for the proton charge radius. Comparing theoretical and experimental data of the hyperfine splitting in hydrogen the proton-size contribution is extracted and a relativistic formula for this contribution is derived in terms of moments of the nuclear charge and magnetization distributions. An iterative scheme for the determination of the Zemach and magnetic radii of the proton is proposed. As a result, the Zemach and magnetic radii are determined and the values are compared with the corresponding ones deduced from data obtained in electron-proton scattering experiments. The extraction of the Zemach radius from a rescaled difference between the hyperfine splitting in hydrogen and in muonium is considered as well. Investigations of forbidden radiative transitions in few-electron ions within ab initio QED provide a most sensitive tool for probing the influence of relativistic electron-correlation and QED corrections to the transition rates. Accordingly, a major part of this thesis is devoted to detailed studies of radiative and interelectronic-interaction effects to the transition probabilities. The renormalized expressions for the corresponding corrections in one- and twoelectron ions as well as for ions with one electron over closed shells are derived employing the two-time Green's function method. Numerical results for the correlation corrections to magnetic transition rates in He-like ions are presented. For the first time also the frequency-dependent contribution is calculated, which has to be
Random phase approximation in relativistic approach
International Nuclear Information System (INIS)
Ma Zhongyu; Yang Ding; Tian Yuan; Cao Ligang
2009-01-01
Some special issues of the random phase approximation(RPA) in the relativistic approach are reviewed. A full consistency and proper treatment of coupling to the continuum are responsible for the successful application of the RPA in the description of dynamical properties of finite nuclei. The fully consistent relativistic RPA(RRPA) requires that the relativistic mean filed (RMF) wave function of the nucleus and the RRPA correlations are calculated in a same effective Lagrangian and the consistent treatment of the Dirac sea of negative energy states. The proper treatment of the single particle continuum with scattering asymptotic conditions in the RMF and RRPA is discussed. The full continuum spectrum can be described by the single particle Green's function and the relativistic continuum RPA is established. A separable form of the paring force is introduced in the relativistic quasi-particle RPA. (authors)
The relativistic virial theorem
International Nuclear Information System (INIS)
Lucha, W.; Schoeberl, F.F.
1989-11-01
The relativistic generalization of the quantum-mechanical virial theorem is derived and used to clarify the connection between the nonrelativistic and (semi-)relativistic treatment of bound states. 12 refs. (Authors)
Scattering in relativistic particle mechanics
International Nuclear Information System (INIS)
De Bievre, S.
1986-01-01
The problem of direct interaction in relativistic particle mechanics has been extensively studied and a variety of models has been proposed avoiding the conclusions of the so-called no-interaction theorems. In this thesis the authors studied scattering in the relativistic two-body problem. He uses the results to analyze gauge invariance in Hamiltonian constraint models and the uniqueness of the symplectic structure in manifestly covariant relativistic particle mechanics. A general geometric framework that underlies approaches to relativistic particle mechanics is presented and the kinematic properties of the scattering transformation, i.e., those properties that arise solely from the invariance of the theory under the Poincare group are studied. The second part of the analysis of the relativistic two-body scattering problem is devoted to the dynamical properties of the scattering process. Using general geometric arguments, gauge invariance of the scattering transformation in the Todorov-Komar Hamiltonian constraint model is proved. Finally, quantization of the models is discussed
Relativistic stars with purely toroidal magnetic fields
International Nuclear Information System (INIS)
Kiuchi, Kenta; Yoshida, Shijun
2008-01-01
We investigate the effects of the purely toroidal magnetic field on the equilibrium structures of the relativistic stars. The basic equations for obtaining equilibrium solutions of relativistic rotating stars containing purely toroidal magnetic fields are derived for the first time. To solve these basic equations numerically, we extend the Cook-Shapiro-Teukolsky scheme for calculating relativistic rotating stars containing no magnetic field to incorporate the effects of the purely toroidal magnetic fields. By using the numerical scheme, we then calculate a large number of the equilibrium configurations for a particular distribution of the magnetic field in order to explore the equilibrium properties. We also construct the equilibrium sequences of the constant baryon mass and/or the constant magnetic flux, which model the evolution of an isolated neutron star as it loses angular momentum via the gravitational waves. Important properties of the equilibrium configurations of the magnetized stars obtained in this study are summarized as follows: (1) For the nonrotating stars, the matter distribution of the stars is prolately distorted due to the toroidal magnetic fields. (2) For the rapidly rotating stars, the shape of the stellar surface becomes oblate because of the centrifugal force. But, the matter distribution deep inside the star is sufficiently prolate for the mean matter distribution of the star to be prolate. (3) The stronger toroidal magnetic fields lead to the mass shedding of the stars at the lower angular velocity. (4) For some equilibrium sequences of the constant baryon mass and magnetic flux, the stars can spin up as they lose angular momentum.
Bhatt, Samir; Mund, H. S.; Kumar, Kishor; Bapna, Komal; Dashora, Alpa; Itou, M.; Sakurai, Y.; Ahuja, B. L.
2018-05-01
Spin momentum densities of ferromagnetic ZrFe2 and Zr0.8Sc0.2Fe2 have been measured using magnetic Compton scattering with 182.65 keV circularly polarized synchrotron radiations. Site specific spin moments, which are responsible for the formation of total spin moment, have been deduced from Compton line shapes. At room temperature, the computed spin moment of ZrFe2 is found to be slightly higher than that of Sc doped ZrFe2 which is in consensus with the magnetization data. To compare the experimental data, we have also computed magnetic Compton profiles (MCPs), total and partial spin projected density of states (DOS) and the site specific spin moments using spin-polarized relativistic Korringa-Kohn-Rostoker method. It is observed that the spin moment at Fe site is aligned antiparallel to that of Zr site in both ZrFe2 and Zr0.8Sc0.2Fe2. The MCP results when compared with vibrating sample magnetometer based magnetization data, show a very small contribution of orbital moment in the formation of total magnetic moments in both the compounds. The DOS of ferromagnetic ground state of ZrFe2 and Zr0.8Sc0.2Fe2 are interpreted on the basis of a covalent magnetic model beyond the Stoner rigid band model. It appears that on alloying between a magnetic and a non-magnetic partner (with low valence), a polarization develops on the non-magnetic atom which is anti-parallel to that of the magnetic atom.
International Nuclear Information System (INIS)
Montalvao, Rinaldo W.; De Simone, Alfonso; Vendruscolo, Michele
2012-01-01
Residual dipolar couplings (RDCs) have the potential of providing detailed information about the conformational fluctuations of proteins. It is very challenging, however, to extract such information because of the complex relationship between RDCs and protein structures. A promising approach to decode this relationship involves structure-based calculations of the alignment tensors of protein conformations. By implementing this strategy to generate structural restraints in molecular dynamics simulations we show that it is possible to extract effectively the information provided by RDCs about the conformational fluctuations in the native states of proteins. The approach that we present can be used in a wide range of alignment media, including Pf1, charged bicelles and gels. The accuracy of the method is demonstrated by the analysis of the Q factors for RDCs not used as restraints in the calculations, which are significantly lower than those corresponding to existing high-resolution structures and structural ensembles, hence showing that we capture effectively the contributions to RDCs from conformational fluctuations.
Total Longitudinal Moment Calculation and Reliability Analysis of Yacht Structures
Zhi, Wenzheng; Lin, Shaofen
In order to check the reliability of the yacht in FRP (Fiber Reinforce Plastic) materials, in this paper, the vertical force and the calculation method of the overall longitudinal bending moment on yacht was analyzed. Specially, this paper focuses on the impact of speed on the still water bending moment on yacht. Then considering the mechanical properties of the cap type stiffeners in composite materials, the ultimate bearing capacity of the yacht has been worked out, finally the reliability of the yacht was calculated with using response surface methodology. The result can be used in yacht design and yacht driving.
Particle Acceleration, Magnetic Field Generation and Emission from Relativistic Jets
Nishikawa, K.-I.; Hardee, P.; Hededal, C.; Mizuno, Yosuke; Fishman, G. Jerry; Hartmann, D. H.
2006-01-01
Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., active galactic nuclei (AGNs), gamma-ray bursts (GRBs), supernova remnants, and Galactic microquasar systems usually have power-law emission spectra. Fermi acceleration is the mechanism usually assumed for the acceleration of particles in astrophysical environments. Recent PIC simulations using injected relativistic electron-ion (electro-positron) jets show that particle acceleration occurs within the downstream jet, rather than by the scattering of particles back and forth across the shock as in Fermi acceleration. Shock acceleration' is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electron's transverse deflection behind the jet head. The "jitter" radiation from deflected electrons has different spectral properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants. We will review recent PIC simulations of relativistic jets and try to make a connection with observations.
Relativistic heavy ion physics
International Nuclear Information System (INIS)
Hill, J.C.; Wohn, F.K.
1992-01-01
In 1992 a proposal by the Iowa State University experimental nuclear physics group entitled ''Relativistic Heavy Ion Physics'' was funded by the US Department of Energy, Office of Energy Research, for a three-year period beginning November 15, 1991. This is a progress report for the first six months of that period but, in order to give a wider perspective, we report here on progress made since the beginning of calendar year 1991. In the first section, entitled ''Purpose and Trends,'' we give some background on the recent trends in our research program and its evolution from an emphasis on nuclear structure physics to its present emphasis on relativistic heavy ion and RHIC physics. The next section, entitled, ''Physics Research Programs,'' is divided into three parts. First, we discuss our participation in the program to develop a large detector named PHENIX for the RHIC accelerator. Second, we outline progress made in the study of electromagnetic dissociation (ED). A highlight of this endeavor is experiments carried out with the 197 Au beam from the AGS accelerator in April 1991. Third, we discuss progress in completion of our nuclear structure studies. In the final section a list of publications, invited talks and contributed talks starting in 1991 is given
Numerical calculations of effective elastic properties of two cellular structures
International Nuclear Information System (INIS)
Tuncer, Enis
2005-01-01
Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films
Calculation of hybrid joints used in modern aerospace structures
Directory of Open Access Journals (Sweden)
Marcel STERE
2011-12-01
Full Text Available The state – of - the art of aeronautical structures show that parts are manufactured and subsequently assembled with the use of fasteners and/ or bonding. Adhesive bonding is a key technology to low weight, high fatigue resistance, robustness and an attractive design for cost structures.The paper results resolve significant problems for two groups of end-users:1 for the aerospace design office: a robust procedure for the design of the hybrid joint structural components;2 for the aeronautical repair centres: a useful procedure for structural design and analysis with significant cost savings.
Spectral-Product Methods for Electronic Structure Calculations (Preprint)
National Research Council Canada - National Science Library
Langhoff, P. W; Mills, J. E; Boatz, J. A
2006-01-01
.... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...
Spectral-Product Methods for Electronic Structure Calculations (Postprint)
National Research Council Canada - National Science Library
Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A
2007-01-01
.... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...
Relativistic Outflows from ADAFs
Becker, Peter; Subramanian, Prasad; Kazanas, Demosthenes
2001-04-01
Advection-dominated accretion flows (ADAFs) have a positive Bernoulli parameter, and are therefore gravitationally bound. The Newtonian ADAF model has been generalized recently to obtain the ADIOS model that includes outflows of energy and angular momentum, thereby allowing accretion to proceed self-consistently. However, the utilization of a Newtonian gravitational potential limits the ability of this model to describe the inner region of the disk, where any relativistic outflows are likely to originate. In this paper we modify the ADIOS scenario to incorporate a seudo - Newtonian potential, which approximates the effects of general relativity. The analysis yields a unique, self - similar solution for the structure of the coupled disk/wind system. Interesting features of the new solution include the relativistic character of the outflow in the vicinity of the radius of marginal stability, which represents the inner edge of the quasi-Keplerian disk in our model. Our self - similar model may therefore help to explain the origin of relativistic jets in active galaxies. At large distances the radial dependence of the accretion rate approachs the unique form dot M ∝ r^1/2, with an associated density variation given by ρ ∝ r-1. This density variation agrees with that implied by the dependence of the X-ray hard time lags on the Fourier frequency for a number of accreting galactic black hole candidates. While intriguing, the results of our self-similar model need to be confirmed in the future by incorporating a detailed physical description of the energization mechanism that drives the outflow, which is likely to be powered by the shear of the underlying accretion disk.
A unified treatment of the non-relativistic and relativistic hydrogen atom: Pt. 2
International Nuclear Information System (INIS)
Swainson, R.A.; Drake, G.W.F.
1991-01-01
This is the second in a series of three papers in which it is shown how the radial part of non-relativistic and relativistic hydrogenic bound-state calculations involving the Green functions can be presented in a unified manner. In this paper the non-relativistic Green function is examined in detail; new functional forms are presented and a clear mathematical progression is show to link these and most other known forms. A linear transformation of the four radial parts of the relativistic Green function is given which allows for the presentation of this function as a simple generalization of the non-relativistic Green function. Thus, many properties of the non-relativistic Green function are shown to have simple relativistic generalizations. In particular, new recursion relations of the radial parts of both the non-relativistic and relativistic Green functions are presented, along with new expressions for the double Laplace transforms and recursion relations between the radial matrix elements. (author)
Electromagnetic processes in relativistic heavy ion collisions
International Nuclear Information System (INIS)
Bertulani, C.A.; Universidade Federal do Rio de Janeiro; Baur, G.
1987-10-01
A study of the processes generated by the electromagnetic interaction in relativistic nuclear, and atomic collisions is presented. There is nowadays a vivid interest in this field due to the construction of relativistic heavy ion accelerators. Certainly, the most important purpose of these relativistic heavy ion machines is the study of nuclear matter under extreme conditions. In central nucleus-nucleus collisions one hopes to observe new forms of nuclear matter, like the quark-gluon plasma. On the other hand, very strong electromagnetic fields for a very short time are present in distant collisions with no nuclear contact. Such fields can also lead to interesting effects, which are discussed here. There has been many interesting theoretical and experimental developments on this subject, and new areas of research were opened. Of special interest is, e.g., the case of nuclear fragmentation. This is accomplished through the excitation of giant resonances or by direct breakt-up of the nuclei by means of their electromagnetic interaction. It is shown that this process can be used to study nuclear structure properties which are not accessible by means of the traditional electromagnetic excitation at nonrelativistic energies. The creation of particles is also of interest due the large cross sections, specially in the case of electron-positron pair creation. Although to explain the many processes originated in this way one can develop very elaborate and complicated calculations, the results can be understood in very simple terms because of our almost complete comprehension of the electromagntic interaction. For those processes where the electromagntic interaction plays the dominant role this is clearly a very useful tool for the investigation of the structures created by the strong interaction in the nuclei or hadrons. (orig.)
Holographic Aspects of a Relativistic Nonconformal Theory
Directory of Open Access Journals (Sweden)
Chanyong Park
2013-01-01
Full Text Available We study a general D-dimensional Schwarzschild-type black brane solution of the Einstein-dilaton theory and derive, by using the holographic renormalization, its thermodynamics consistent with the geometric results. Using the membrane paradigm, we calculate the several hydrodynamic transport coefficients and compare them with the results obtained by the Kubo formula, which shows the self-consistency of the gauge/gravity duality in the relativistic nonconformal theory. In order to understand more about the relativistic non-conformal theory, we further investigate the binding energy, drag force, and holographic entanglement entropy of the relativistic non-conformal theory.
Directory of Open Access Journals (Sweden)
Richard Anantua
2018-03-01
Full Text Available This work summarizes a program intended to unify three burgeoning branches of the high-energy astrophysics of relativistic jets: general relativistic magnetohydrodynamic (GRMHD simulations of ever-increasing dynamical range, the microphysical theory of particle acceleration under relativistic conditions, and multiwavelength observations resolving ever-decreasing spatiotemporal scales. The process, which involves converting simulation output into time series of images and polarization maps that can be directly compared to observations, is performed by (1 self-consistently prescribing models for emission, absorption, and particle acceleration and (2 performing time-dependent polarized radiative transfer. M87 serves as an exemplary prototype for this investigation due to its prominent and well-studied jet and the imminent prospect of learning much more from Event Horizon Telescope (EHT observations this year. Synthetic observations can be directly compared with real observations for observational signatures such as jet instabilities, collimation, relativistic beaming, and polarization. The simplest models described adopt the standard equipartition hypothesis; other models calculate emission by relating it to current density or shear. These models are intended for application to the radio jet instead of the higher frequency emission, the disk and the wind, which will be subjects of future investigations.
Calculation technique of free and impurity ion electronic structures
International Nuclear Information System (INIS)
Kulagin, N.A.; Sviridov, D.T.
1986-01-01
The monograph deals with calculation technique of free and impurity ion spectra with completed nl N -shell. The principles of the theory of irreducible tensor operators, genealogical coefficients, calculation technique of angular and radial parts of matrix elements operators are stated. The correlation accounting methods in free ions are considered in detail. The principles of the theory of crystal field and ligand field, the method of self-consistent field for impurity ions are reported. The technique efficiency based on example of lanthanum and actinium group ions is shown. Experimental data by nf N -ion spectra are given. The tables of angular coefficients, energy values of X-ray lines of rare earth ions and genealogical coefficients are given in the appendix
Nuclear structure calculations in the dynamic-interaction propagator approach
International Nuclear Information System (INIS)
Engelbrecht, C.A.; Hahne, F.J.W.; Heiss, W.D.
1978-01-01
The dynamic-interaction propagator approach provides a natural method for the handling of energy-dependent effective two-body interactions induced by collective excitations of a many-body system. In this work this technique is applied to the calculation of energy spectra and two-particle strengths in mass-18 nuclei. The energy dependence is induced by the dynamic exchange of the lowest 3 - octupole phonon in O 16 , which is described within a normal static particle-hole RPA. This leads to poles in the two-body self-energy, which can be calculated if other fermion lines are restricted to particle states. The two-body interaction parameters are chosen to provide the correct phonon energy and reasonable negative-parity mass-17 and positive-parity mass-18 spectra. The fermion lines must be dressed consistently with the same exchange phonon to avoid redundant solutions or ghosts. The negative-parity states are then calculated in a parameter-free way which gives good agreement with the observed spectra [af
Towards a lattice calculation of the nucleon structure functions
International Nuclear Information System (INIS)
Goeckeler, M.; Ilgenfritz, M.; Perlt, H.; Rakow, P.; Schierholz, G.; Forschungszentrum Juelich GmbH; Schiller, A.
1994-12-01
We have initiated a programme to compute the lower moments of the unpolarised and polarised deep inelastic structure functions of the nucleon in the quenched approxiation. We review our progress to date. (orig.)
Calculation for Hull Strength Construction in Offshore Structures
African Journals Online (AJOL)
PROF. O. E. OSUAGWU
2013-09-01
Sep 1, 2013 ... of hull plating, reinforcing stiffeners, girders, and other structures. This paper therefore used the .... From these equations we derive that. Safety of. Factor. Stress ..... machineries, systems etc. of the ships or barge under design.
Fermi liquid description of relativistic high density matter
Pal, K.; Dutt-Mazumder, A. K.
2011-06-01
We calculate pionic contribution to the relativistic Fermi Liquid parameters (RFLPs) using Chiral Effective Lagrangian. The RFLPs so determined are then used to calculate chemical potential, exchange energy due to πN interaction. We also compare the results of exchange energy from two loop ring diagrams involving σ, ω and π meson with what one obtains from the relativistic Fermi Liquid theory (RFLT).
Relativistic plasma dispersion functions
International Nuclear Information System (INIS)
Robinson, P.A.
1986-01-01
The known properties of plasma dispersion functions (PDF's) for waves in weakly relativistic, magnetized, thermal plasmas are reviewed and a large number of new results are presented. The PDF's required for the description of waves with small wave number perpendicular to the magnetic field (Dnestrovskii and Shkarofsky functions) are considered in detail; these functions also arise in certain quantum electrodynamical calculations involving strongly magnetized plasmas. Series, asymptotic series, recursion relations, integral forms, derivatives, differential equations, and approximations for these functions are discussed as are their analytic properties and connections with standard transcendental functions. In addition a more general class of PDF's relevant to waves of arbitrary perpendicular wave number is introduced and a range of properties of these functions are derived
International Nuclear Information System (INIS)
Vilkas, Marius J; Ishikawa, Yasuyuki; Traebert, Elmar
2006-01-01
Many-body perturbation theory (MBPT) has been employed to calculate with high wavelength accuracy the extreme ultraviolet (EUV) spectra of F-like to P-like Xe ions. We discuss the reliability of the new calculations using the example of EUV beam-foil spectra of Xe, in which n = 3, Δn = 0 transitions of Na-, Mg-, Al- and Si-like ions have been found to dominate. A further comparison is made with spectra from an electron beam ion trap, that is, from a device with a very different (low density) excitation balance
International Nuclear Information System (INIS)
M. Gross
2004-01-01
The purpose of this scientific analysis is to define the sampled values of stochastic (random) input parameters for (1) rockfall calculations in the lithophysal and nonlithophysal zones under vibratory ground motions, and (2) structural response calculations for the drip shield and waste package under vibratory ground motions. This analysis supplies: (1) Sampled values of ground motion time history and synthetic fracture pattern for analysis of rockfall in emplacement drifts in nonlithophysal rock (Section 6.3 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (2) Sampled values of ground motion time history and rock mechanical properties category for analysis of rockfall in emplacement drifts in lithophysal rock (Section 6.4 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (3) Sampled values of ground motion time history and metal to metal and metal to rock friction coefficient for analysis of waste package and drip shield damage to vibratory motion in ''Structural Calculations of Waste Package Exposed to Vibratory Ground Motion'' (BSC 2004 [DIRS 167083]) and in ''Structural Calculations of Drip Shield Exposed to Vibratory Ground Motion'' (BSC 2003 [DIRS 163425]). The sampled values are indices representing the number of ground motion time histories, number of fracture patterns and rock mass properties categories. These indices are translated into actual values within the respective analysis and model reports or calculations. This report identifies the uncertain parameters and documents the sampled values for these parameters. The sampled values are determined by GoldSim V6.04.007 [DIRS 151202] calculations using appropriate distribution types and parameter ranges. No software development or model development was required for these calculations. The calculation of the sampled values allows parameter uncertainty to be incorporated into the rockfall and structural response calculations that support development of the seismic scenario for the
International Nuclear Information System (INIS)
Wells, J.C.; Oberacker, V.E.; Umar, A.S.
1993-01-01
We describe the numerical methods used to solve the time-dependent Dirac equation on a three-dimensional Cartesian lattice. Efficient algorithms are required for computationally intensive studies of nonperturbative relativistic quantum dynamics. Discretization is achieved through the lattice basis-spline collocation method, in which quantum-state vectors and coordinate-space operators are expressed in terms of basis-spline functions on a spatial lattice. All numerical procedures reduce to a series of matrix-vector operations which we perform on the Intel iPSC/860 hypercube, making full use of parallelism. We discuss our solutions to the problems of limited node memory and node-to-node communication overhead inherent in using distributed-memory, multiple-instruction, multiple-data stream parallel computers
Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations
International Nuclear Information System (INIS)
Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang
2010-01-01
Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Relativistic shocks and particle acceleration
International Nuclear Information System (INIS)
Heavens, A.F.
1988-01-01
In this paper, we investigate the fluid dynamics of relativistic shock waves, and use the results to calculate the spectral index of particles accelerated by the Fermi process in such shocks. We have calculated the distributions of Fermi-accelerated particles at shocks propagating into cold proton-electron plasma and also cold electron-positron plasma. We have considered two different power spectra for the scattering waves, and find, in contrast to the non-relativistic case, that the spectral index of the accelerated particles depends on the wave power spectrum. On the assumption of thermal equilibrium both upstream and downstream, we present some useful fits for the compression ratio of shocks propagating at arbitrary speeds into gas of any temperature. (author)
Relativistic heavy ion physics
International Nuclear Information System (INIS)
Hill, J.C.; Wohn, F.K.
1993-01-01
This is a progress report for the period May 1992 through April 1993. The first section, entitled ''Purpose and Trends, gives background on the recent trends in the research program and its evolution from an emphasis on nuclear structure physics to its present emphasis on relativistic heavy ion and RHIC physics. The next section, entitled ''Physics Research Progress'', is divided into four parts: participation in the program to develop a large detector named PHENIX for the RHIC accelerator; joining E864 at the AGS accelerator and the role in that experiment; progress made in the study of electromagnetic dissociation highlight of this endeavor is an experiment carried out with the 197 Au beam from the AGS accelerator in April 1992; progress in completion of the nuclear structure studies. In the final section a list of publications, invited talks, and contributed talks is given
Microscopic nuclear structure calculations with modern meson-exchange potentials
International Nuclear Information System (INIS)
Hjort-Jensen, M.; Osnes, E.; Muether, H.; Schmid, K.W.; Kuo, T.T.S.
1990-07-01
The report presents the results of microscopic nuclear shell-model calculations using three different nucleon-nucleon potentials. These are the phenomenological Reid-Soft-Core potential and the meson-exchange potentials of the Paris and the Bonn groups. It is found that the Bonn potential yields sd-shell matrix elements which are more attractive than those obtained with the Reid or the Paris potentials. The harmonic-oscillator matrix elements of the Bonn potential are also in better agreement with the empirically derived matrix elements of Wildenthal. The implications are discussed. 27 refs., 4 figs., 1 tab
Molecular-Field Calculation of the Magnetic Structure in Erbium
DEFF Research Database (Denmark)
Jensen, J.
1976-01-01
A molecular-field calculation of the magnetic configurations in Er is found to reproduce the neutron diffraction results of the three different magnetic phases and to give a reasonable fit to the magnetization data at 4.2K. The two-ion coupling is considered to be described by the inter......-planar coupling parameters deduced from the dispersion of the spin waves in the low temperature conical phases. The four (effective) crystal-field parameters are determined by the fit to the experimental data. Projecting the magnetic moments present in the intermediate phase of Er (18-52.4K) to a common origin...
Structure-dynamic model verification calculation of PWR 5 tests
International Nuclear Information System (INIS)
Engel, R.
1980-02-01
Within reactor safety research project RS 16 B of the German Federal Ministry of Research and Technology (BMFT), blowdown experiments are conducted at Battelle Institut e.V. Frankfurt/Main using a model reactor pressure vessel with a height of 11,2 m and internals corresponding to those in a PWR. In the present report the dynamic loading on the pressure vessel internals (upper perforated plate and barrel suspension) during the DWR 5 experiment are calculated by means of a vertical and horizontal dynamic model using the CESHOCK code. The equations of motion are resolved by direct integration. (orig./RW) [de
Quasiparticle GW calculations within the GPAW electronic structure code
DEFF Research Database (Denmark)
Hüser, Falco
The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...... properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...
Methodology for Structural Calculation of Gear Teeth with Unconventional Profile
Directory of Open Access Journals (Sweden)
Radicella Andrea Chiaramonte
2016-01-01
Full Text Available After having made reference to the structural analysis used in the study of gear wheel teeth, we then move on to the state of the art on the topic. We proceed to identify the boundary conditions used in the structural analysis of unconventional teeth with sides having a profile of an involute of a circle but with different pressure angles in each of the two sides. A procedure for the discretization of traditional teeth and of innovative teeth is presented and compared with the discretization obtained using current software.
Hill, J. Grant; Peterson, Kirk A.
2017-12-01
New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.
Hill, J Grant; Peterson, Kirk A
2017-12-28
New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.
Ab initio calculations and modelling of atomic cluster structure
DEFF Research Database (Denmark)
Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.
2004-01-01
The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...
Basic concepts of Density Functional Theory: Electronic structure calculation
International Nuclear Information System (INIS)
Sharma, B. Indrajit
2016-01-01
We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)
First principles calculations of structural, electronic and thermal ...
Indian Academy of Sciences (India)
Administrator
2013-07-28
Jul 28, 2013 ... The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using .... results for all the systems are presented in table 1, along ... as interatomic bonding, equations of state and phonon spectra.
Theory of a relativistic peniotron
International Nuclear Information System (INIS)
Zhurakhovskii, V.A.
1986-01-01
A normalized mathematical model for describing the motion of electrons in a relativistic peniotron with smoothly varying magnetostatic field, which provides a state of exact gyroresonance along the entire length of the device, is constructed. The results of computer calculations of the energetics of this device are presented and an example of an effective choice of its parameterse corresponding to high electronic efficiency of a one-velocity flow are presented
Energy Technology Data Exchange (ETDEWEB)
Zhao, X. J.; Xue, X. L.; Jia, Yu [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Guo, Z. X. [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); Department of Chemistry and London Centre for Nanotechnology, University College London, London WC1H (United Kingdom); Li, S. F., E-mail: sflizzu@zzu.edu.cn [International Laboratory for Quantum Functional Materials of Henan and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001 (China); ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Zhenyu, E-mail: zhangzy@ustc.edu.cn [ICQD, Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Gao, Y. F., E-mail: ygao7@utk.edu [Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States); Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
2015-11-07
Nanoclusters usually display exotic physical and chemical properties due to their intriguing geometric structures in contrast to their bulk counterparts. By means of first-principles calculations within density functional theory, we find that heavy noble metal Pt{sub N} nanoclusters around the size N = 55 begin to prefer an open configuration, rather than previously reported close-packed icosahedron or core-shell structures. Particularly, for Pt{sub N}, the widely supposed icosahedronal magic cluster is changed to a three-atomic-layered structure with D{sub 6h} symmetry, which can be well addressed by our recently established generalized Wulff construction principle (GWCP). However, the magic number of Pt{sub N} clusters around 55 is shifted to a new odd number of 57. The high symmetric three-layered Pt{sub 57} motif is mainly stabilized by the enhanced covalent bonding contributed by both spin-orbital coupling effect and the open d orbital (5d{sup 9}6s{sup 1}) of Pt, which result in a delicate balance between the enhanced Pt–Pt covalent bonding of the interlayers and negligible d dangling bonds on the cluster edges. These findings about Pt{sub N} clusters are also applicable to Ir{sub N} clusters, but qualitatively different from their earlier neighboring element Os and their later neighboring element Au. The magic numbers for Os and Au are even, being 56 and 58, respectively. The findings of the new odd magic number 57 are the important supplementary of the recently established GWCP.
Finite elements for the thermomechanical calculation of massive structures
International Nuclear Information System (INIS)
Argyris, J.H.; Szimmat, J.; Willam, K.J.
1978-01-01
The paper examines the fine element analysis of thermal stress and deformation problems in massive structures. To this end compatible idealizations are utilized for heat conduction and static analysis in order to minimize the data transfer. For transient behaviour due to unsteady heat flow and/or inelastics material processes the two computational parts are interwoven in form of an integrated software package for finite element analysis of thermomechanical problems in space and time. (orig.) [de
Relativistic many-body theory of atomic transitions. The relativistic equation-of-motion approach
International Nuclear Information System (INIS)
Huang, K.
1982-01-01
An equation-of-motion approach is used to develop the relativistic many-body theory of atomic transitions. The relativistic equations of motion for transition matrices are formulated with the use of techniques of quantum-field theory. To reduce the equations of motion to a tractable form which is appropriate for numerical calculations, a graphical method to resolve the complication arising from the antisymmetrization and angular-momentum coupling is employed. The relativistic equation-of-motion method allows an ab initio treatment of correlation and relativistic effects in both closed- and open-shell many-body systems. A special case of the present formulation reduces to the relativistic random-phase approximation
Principal components analysis of protein structure ensembles calculated using NMR data
International Nuclear Information System (INIS)
Howe, Peter W.A.
2001-01-01
One important problem when calculating structures of biomolecules from NMR data is distinguishing converged structures from outlier structures. This paper describes how Principal Components Analysis (PCA) has the potential to classify calculated structures automatically, according to correlated structural variation across the population. PCA analysis has the additional advantage that it highlights regions of proteins which are varying across the population. To apply PCA, protein structures have to be reduced in complexity and this paper describes two different representations of protein structures which achieve this. The calculated structures of a 28 amino acid peptide are used to demonstrate the methods. The two different representations of protein structure are shown to give equivalent results, and correct results are obtained even though the ensemble of structures used as an example contains two different protein conformations. The PCA analysis also correctly identifies the structural differences between the two conformations
Grid-based electronic structure calculations: The tensor decomposition approach
Energy Technology Data Exchange (ETDEWEB)
Rakhuba, M.V., E-mail: rakhuba.m@gmail.com [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Oseledets, I.V., E-mail: i.oseledets@skoltech.ru [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Institute of Numerical Mathematics, Russian Academy of Sciences, Gubkina St. 8, 119333 Moscow (Russian Federation)
2016-05-01
We present a fully grid-based approach for solving Hartree–Fock and all-electron Kohn–Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192{sup 3} and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.
Atomic structure calculations for F-like tungsten
Sunny, Aggarwal
2014-09-01
Energy levels, wavefunction compositions and lifetimes have been computed for all levels of 1s22s22p5, 1s22s2p6, 1s22s22p43s, 1s22s22p43p, and 1s22s22p43d configurations in highly charged F-like tungsten ion. The multiconfigurational Dirac—Fock method (MCDF) is adopted to generate the wavefunctions. We have also presented the transition wavelengths, oscillator strengths, transition probabilities, and line strengths for the electric dipole (E1) and magnetic quadrupole (M2) transition from the 1s22s22p5 ground configuration. We have performed parallel calculations with the flexible atomic code (FAC) for comparing the atomic data. The reliability of present data is assessed by comparison with other theoretical and experimental data available in the literature. Good agreement is found between our results and those obtained using different approaches confirm the quality of our results. Additionally, we have predicted some new atomic data for F-like W that were not available so far and may be important for plasma diagnostic analysis in fusion plasma.
Plane-wave electronic structure calculations on a parallel supercomputer
International Nuclear Information System (INIS)
Nelson, J.S.; Plimpton, S.J.; Sears, M.P.
1993-01-01
The development of iterative solutions of Schrodinger's equation in a plane-wave (pw) basis over the last several years has coincided with great advances in the computational power available for performing the calculations. These dual developments have enabled many new and interesting condensed matter phenomena to be studied from a first-principles approach. The authors present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schrodinger's equation, using plane-wave basis functions and ab initio separable pseudopotentials. By distributing the plane-waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large Fast Fourier Transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schrodinger's equation for different sized Si unit cells of up to 512 atoms
Whispering gallery effect in relativistic optics
Abe, Y.; Law, K. F. F.; Korneev, Ph.; Fujioka, S.; Kojima, S.; Lee, S.-H.; Sakata, S.; Matsuo, K.; Oshima, A.; Morace, A.; Arikawa, Y.; Yogo, A.; Nakai, M.; Norimatsu, T.; d'Humières, E.; Santos, J. J.; Kondo, K.; Sunahara, A.; Gus'kov, S.; Tikhonchuk, V.
2018-03-01
relativistic laser pulse, confined in a cylindrical-like target, under specific conditions may perform multiple scattering along the internal target surface. This results in the confinement of the laser light, leading to a very efficient interaction. The demonstrated propagation of the laser pulse along the curved surface is just yet another example of the "whispering gallery" effect, although nonideal due to laser-plasma coupling. In the relativistic domain its important feature is a gradual intensity decrease, leading to changes in the interaction conditions. The proccess may pronounce itself in plenty of physical phenomena, including very efficient electron acceleration and generation of relativistic magnetized plasma structures.
Herdrich, M. O.; Weber, G.; Gumberidze, A.; Wu, Z. W.; Stöhlker, Th.
2017-10-01
In experiments with highly charged, fast heavy ions the Radiative Recombination (RR) and Radiative Electron Capture (REC) processes have significant cross sections in an energy range of up to a few GeV / u . They are some of the most important charge changing processes in collisions of heavy ions with atoms and electrons, leading to the emission of a photon along with the formation of the ground and excited atomic states. Hence, for the understanding and planning of experiments, in particular for X-ray spectroscopy studies, at accelerator ring facilities, such as FAIR, it is crucial to have a good knowledge of these cross sections and the associated radiation characteristics. In the frame of this work a fast calculator, named RECAL, for the RR and REC process is presented and its capabilities are demonstrated with the analysis of a recently conducted experiment at the Experimental Storage Ring (ESR) at the GSI Helmholtz Center for Heavy Ion Research in Darmstadt, Germany. A method is presented to determine unknown X-ray emission cross sections via normalization of the recorded spectra to REC cross sections calculated by RECAL.
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
Relativistic quantum similarities in atoms in position and momentum spaces
International Nuclear Information System (INIS)
Maldonado, P.; Sarsa, A.; Buendia, E.; Galvez, F.J.
2011-01-01
A study of different quantum similarity measures and their corresponding quantum similarity indices is carried out for the atoms from H to Lr (Z=1-103). Relativistic effects in both position and momentum spaces have been studied by comparing the relativistic values to the non-relativistic ones. We have used the atomic electron density in both position and momentum spaces obtained within relativistic and non-relativistic numerical-parameterized optimized effective potential approximations. -- Highlights: → Quantum similarity measures and indices in electronic structure of atoms. → Position and momentum electronic densities. → Similarity of relativistic and non-relativistic densities. → Similarity of core and valence regions of different atoms. → Dependence with Z along the Periodic Table.
Leading order relativistic chiral nucleon-nucleon interaction
Ren, Xiu-Lei; Li, Kai-Wen; Geng, Li-Sheng; Long, Bingwei; Ring, Peter; Meng, Jie
2018-01-01
Motivated by the successes of relativistic theories in studies of atomic/molecular and nuclear systems and the need for a relativistic chiral force in relativistic nuclear structure studies, we explore a new relativistic scheme to construct the nucleon-nucleon interaction in the framework of covariant chiral effective field theory. The chiral interaction is formulated up to leading order with covariant power counting and a Lorentz invariant chiral Lagrangian. We find that the relativistic scheme induces all six spin operators needed to describe the nuclear force. A detailed investigation of the partial wave potentials shows a better description of the {}1S0 and {}3P0 phase shifts than the leading order Weinberg approach, and similar to that of the next-to-leading order Weinberg approach. For the other partial waves with angular momenta J≥slant 1, the relativistic results are almost the same as their leading order non-relativistic counterparts. )
Rotating relativistic neutron stars
Energy Technology Data Exchange (ETDEWEB)
Weber, F.; Glendenning, N.K.
1991-07-21
Models of rotating neutron stars are constructed in the framework of Einstein's theory of general relativity. For this purpose a refined version of Hartle's method is applied. The properties of these objects, e.g. gravitational mass, equatorial and polar radius, eccentricity, red- and blueshift, quadrupole moment, are investigated for Kepler frequencies of 4000 s{sup {minus}1} {le} {Omega}{sub K} {le} 9000 s{sup {minus}1}. Therefore a self-consistency problem inherent in the determination of {Omega}{sub K} must be solved. The investigation is based on neutron star matter equations of state derived from the relativistic Martin-Schwinger hierarch of coupled Green's functions. By means of introducing the Hartree, Hartree-Fock, and ladder ({Lambda}) approximations, models of the equation of state derived. A special feature of the latter approximation scheme is the inclusion of dynamical two-particle correlations. These have been calculated from the relativistic T-matrix applying both the HEA and Bonn meson-exchange potentials of the nucleon-nucleon force. The nuclear forces of the former two treatments are those of the standard scalar-vector-isovector model of quantum hadron dynamics, with parameters adjusted to the nuclear matter data. An important aspect of this work consists in testing the compatibility of different competing models of the nuclear equation of state with data on pulsar periods. By this the fundamental problem of nuclear physics concerning the behavior of the equation of state at supernuclear densities can be treated.
Relativistic effects in iron-, ruthenium-, and osmium porphyrins
International Nuclear Information System (INIS)
Liao Mengsheng; Scheiner, Steve
2002-01-01
Nonrelativistic and relativistic DFT calculations are performed on four-coordinate metal porphyrins MP and their six-coordinate adducts MP(py) 2 and MP(py)(CO) (py=pyridine) with M=Fe, Ru, and Os. The electronic structures of the MPs are investigated by considering all possible low-lying states with different configurations of nd-electrons. FeP and OsP have a 3 A 2g ground state, while this state is nearly degenerate with 3 E g for RuP. Without relativistic corrections, the ground states of both RuP and OsP would be 3 E g . For the six-coordinate adducts with py and CO, the strong-field axial ligands raise the energy of the M d z 2 -orbital, thereby making the M II ion diamagnetic. The calculated redox properties of MP(py) 2 and MP(py)(CO) are in agreement with experiment. The difference between RuP(py)(CO) and OsP(py)(CO), in terms of site of oxidation, is due to relativistic effects
International Nuclear Information System (INIS)
Gavrilin, I.V.; Ershov, G.S.
1979-01-01
A method was developed for calculating the dynamic viscosity coefficient of liquid metals based on the assumption of the microinhomogeneity of their structure. The functions eta=f(T) were calculated accordingly using computers both for the refractory (Fe, Ni, Co, Cu) and the readily melting (Al, An, Cd) metals. The experimental and the calculated values eta=f(T) agreed satisfactorily
International Nuclear Information System (INIS)
Mittelstaedt, P.
1983-01-01
on the basis of the well-known quantum logic and quantum probability a formal language of relativistic quantum physics is developed. This language incorporates quantum logical as well as relativistic restrictions. It is shown that relativity imposes serious restrictions on the validity regions of propositions in space-time. By an additional postulate this relativistic quantum logic can be made consistent. The results of this paper are derived exclusively within the formal quantum language; they are, however, in accordance with well-known facts of relativistic quantum physics in Hilbert space. (author)
Accelerating VASP electronic structure calculations using graphic processing units
Hacene, Mohamed
2012-08-20
We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.
Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes
Energy Technology Data Exchange (ETDEWEB)
Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)
2014-09-28
We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).
Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes
International Nuclear Information System (INIS)
Draayer, Jerry P.
2014-01-01
We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).
Accelerating VASP electronic structure calculations using graphic processing units
Hacene, Mohamed; Anciaux-Sedrakian, Ani; Rozanska, Xavier; Klahr, Diego; Guignon, Thomas; Fleurat-Lessard, Paul
2012-01-01
We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.
The role of ab initio electronic structure calculations in studies of the strength of materials
International Nuclear Information System (INIS)
Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.
2004-01-01
In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed
Superheavy nuclei: a relativistic mean field outlook
International Nuclear Information System (INIS)
Afanasjev, A.V.
2006-01-01
The analysis of quasi-particle spectra in the heaviest A∼250 nuclei with spectroscopic data provides an additional constraint for the choice of effective interaction for the description of superheavy nuclei. It strongly suggests that only the parametrizations which predict Z = 120 and N = 172 as shell closures are reliable for superheavy nuclei within the relativistic mean field theory. The influence of the central depression in the density distribution of spherical superheavy nuclei on the shell structure is studied. A large central depression produces large shell gaps at Z = 120 and N = 172. The shell gaps at Z = 126 and N = 184 are favoured by a flat density distribution in the central part of the nucleus. It is shown that approximate particle number projection (PNP) by means of the Lipkin-Nogami (LN) method removes pairing collapse seen at these gaps in the calculations without PNP
Nonlinear dynamics in the relativistic field equation
International Nuclear Information System (INIS)
Tanaka, Yosuke; Mizuno, Yuji; Kado, Tatsuhiko; Zhao, Hua-An
2007-01-01
We have investigated relativistic equations and chaotic behaviors of the gravitational field with the use of general relativity and nonlinear dynamics. The space component of the Friedmann equation shows chaotic behaviors in case of the inflation (h=G-bar /G>0) and open (ζ=-1) universe. In other cases (h= 0 andx-bar 0 ) and the parameters (a, b, c and d); (2) the self-similarity of solutions in the x-x-bar plane and the x-ρ plane. We carried out the numerical calculations with the use of the microsoft EXCEL. The self-similarity and the hierarchy structure of the universe have been also discussed on the basis of E-infinity theory
Status and prospects for the calculation of hadron structure from lattice QCD
International Nuclear Information System (INIS)
Renner, Dru B.
2010-02-01
Lattice QCD calculations of hadron structure are a valuable complement to many experimental programs as well as an indispensable tool to understand the dynamics of QCD. I present a focused review of a few representative topics chosen to illustrate both the challenges and advances of our community: the momentum fraction, axial charge and charge radius of the nucleon. I will discuss the current status of these calculations and speculate on the prospects for accurate calculations of hadron structure from lattice QCD. (orig.)
Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method
Doi, Shotaro; Akai, Hisazumi
2014-03-01
Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.
DEFF Research Database (Denmark)
Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo
2008-01-01
We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation...
International Nuclear Information System (INIS)
Dey, J.; Dey, M.; Mukhopadhyay, G.; Samanta, B.C.
1989-01-01
Mean field models of the nucleon and the delta are established with the two-quark vector Richardson potential along with various prescriptions for a running quark mass. This is taken to be a one-particle operator in the Dirac-Hartree Fock formalism. An effective density dependent one body potential U(ρ) for quarks at a given density ρ inside the nucleon is derived. It shows an interesting structure. Asymptotic freedom and confinement properties are built-in at high and low densities in U (ρ) and the model dependence is restricted to the intermediate desnsities. (author) [pt
Energy Technology Data Exchange (ETDEWEB)
Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)
2015-03-21
In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.
International Nuclear Information System (INIS)
Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.
2015-01-01
In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method
International Nuclear Information System (INIS)
Schoenfelder, C.; Kellner, A.
1985-01-01
An approximated representative part of a PWR-feed-water-line was modelled and used to calculate the displacements of the piping system and the loads on it, caused by pressure pulse due to pump failure and subsequent check valve closure. The computation was performed with the code SAPHYR which contains the fluid code ROLAST and the structure code SAPIENS, calculating simultaneously and interactively. The results were compared with an uncoupled calculation without fluid/structure interaction. It was shown that neglecting the fluid/structure interaction can lead to considerable overestimations - in some cases up to a factor of 3 - of the loads on the structures. (orig.)
Towards relativistic quantum geometry
Energy Technology Data Exchange (ETDEWEB)
Ridao, Luis Santiago [Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina); Bellini, Mauricio, E-mail: mbellini@mdp.edu.ar [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de Mar del Plata, Funes 3350, C.P. 7600, Mar del Plata (Argentina); Instituto de Investigaciones Físicas de Mar del Plata (IFIMAR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Mar del Plata (Argentina)
2015-12-17
We obtain a gauge-invariant relativistic quantum geometry by using a Weylian-like manifold with a geometric scalar field which provides a gauge-invariant relativistic quantum theory in which the algebra of the Weylian-like field depends on observers. An example for a Reissner–Nordström black-hole is studied.
Relativistic effects in a rotating coordinate system
International Nuclear Information System (INIS)
Chugreev, Y.V.
1989-01-01
The general approach to calculating various physical effects in a rotating, noninertial reference frame based on the tetrad formalism for observables is discussed. It is shown that the method based on the search for the ''true'' coordinate transformation from an inertial to the rotating frame is ill-founded. Most special relativistic effects in a rotating frame have been calculated without any nonrelativistic restrictions. It is shown how simple physical experiments can be used to determine whether a circle is at rest in the equatorial plane of a Kerr--Newman gravitational source in the relativistic theory of gravity or is rotating about an axis through its center
Propagation and absorption of electromagnetic waves in fully relativistic plasmas
International Nuclear Information System (INIS)
Batchelor, D.B.; Goldfinger, R.C.; Weitzner, H.
1983-01-01
Electron cyclotron heating calculations were made for plasmas with electron temperatures above 10 keV. It was assumed that n/sub parallel/ = 0 so that Doppler broadening is not present and relativistic effects are maximum. The plasma distribution function is assumed to be an isotropic relativistic Maxwellian
The relativistic invariant and the Galilean mass of bodies
International Nuclear Information System (INIS)
Kapuscik, E.
1992-02-01
We generalize the concept of the Galilean mass to the relativistic case. In the case of inequality of Galilean and inertial masses we calculate the relativistic invariant being constant along the trajectory of the moving body. It enables us to define an invariant measure of inertia of bodies. 4 refs. (author)
Draws on a relativistic pinch with a longitudinal magnetic field
International Nuclear Information System (INIS)
Trubnikov, B.A.
1991-01-01
The problems of draws on a relativistic pinch with longitudinal magnetic field are discussed. The absence of collisions promoting the energy exchange between different degrees of particle freedom is assumed. The calculations are conducted using the ideal relativistic anisotropic magnetic hydrodynamics equations. The spectrum of particles accelerated in the draws, is determined
International Nuclear Information System (INIS)
Kanyauskas, Yu.M.; Rudzikas, Z.B.
1976-01-01
Operators and their submatrix elements are studied in the framework of the electric multipole transitions of complex atoms with account of relativistic corrections of the order of the square of the fine structure constant. The analysis is performed by means of irreducible tensor operators and genealogical coefficients. It has been assumed that angular momenta of individual shells are coupled with each other according to ls, lk, jk and jj coupling. Formulas are given for the operator which causes the relativistic corrections for the single-electron multipole transition and for its submatrix element in the case of configurations with two unfilled shells. A possibility is discussed of using the formulas suggested for calculation. As follows from analysis, the relativistic correction operators even with the pure ls coupling allow intercombination transitions with ΔS equals +-1. The expressions obtained may turn out to be useful for performing calculations in the case of the intermediate type of coupling
Structural system reliability calculation using a probabilistic fault tree analysis method
Torng, T. Y.; Wu, Y.-T.; Millwater, H. R.
1992-01-01
The development of a new probabilistic fault tree analysis (PFTA) method for calculating structural system reliability is summarized. The proposed PFTA procedure includes: developing a fault tree to represent the complex structural system, constructing an approximation function for each bottom event, determining a dominant sampling sequence for all bottom events, and calculating the system reliability using an adaptive importance sampling method. PFTA is suitable for complicated structural problems that require computer-intensive computer calculations. A computer program has been developed to implement the PFTA.
Simulation of the structure and calculation of the thermal conductivity of napped composites
International Nuclear Information System (INIS)
Berezko, S.N.; Zarichnyak, Yu.P.; Korenev, P.A.
1995-01-01
We propose a model of the structure of a napped composite. Characteristic trends in the structure of the material are delineated, and the effective thermal conductivity of the model structure is calculated for these trends with allowance for conduction and radiation
Hybrid functional calculation of electronic and phonon structure of BaSnO3
International Nuclear Information System (INIS)
Kim, Bog G.; Jo, J.Y.; Cheong, S.W.
2013-01-01
Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.
Diffraction radiation from relativistic particles
Potylitsyn, Alexander Petrovich; Strikhanov, Mikhail Nikolaevich; Tishchenko, Alexey Alexandrovich
2010-01-01
This book deals with diffraction radiation, which implies the boundary problems of electromagnetic radiation theory. Diffraction radiation is generated when a charged particle moves in a vacuum near a target edge. Diffraction radiation of non-relativistic particles is widely used to design intense emitters in the cm wavelength range. Diffraction radiation from relativistic charged particles is important for noninvasive beam diagnostics and design of free electron lasers based on Smith-Purcell radiation which is diffraction radiation from periodic structures. Different analytical models of diffraction radiation and results of recent experimental studies are presented in this book. The book may also serve as guide to classical electrodynamics applications in beam physics and electrodynamics. It can be of great use for young researchers to develop skills and for experienced scientists to obtain new results.
Diffraction radiation from relativistic particles
International Nuclear Information System (INIS)
Potylitsyn, Alexander Petrovich; Ryazanov, Mikhail Ivanovich; Strikhanov, Mikhail Nikolaevich; Tishchenko, Alexey Alexandrovich
2010-01-01
This book deals with diffraction radiation, which implies the boundary problems of electromagnetic radiation theory. Diffraction radiation is generated when a charged particle moves in a vacuum near a target edge. Diffraction radiation of non-relativistic particles is widely used to design intense emitters in the cm wavelength range. Diffraction radiation from relativistic charged particles is important for noninvasive beam diagnostics and design of free electron lasers based on Smith-Purcell radiation which is diffraction radiation from periodic structures. Different analytical models of diffraction radiation and results of recent experimental studies are presented in this book. The book may also serve as guide to classical electrodynamics applications in beam physics and electrodynamics. It can be of great use for young researchers to develop skills and for experienced scientists to obtain new results. (orig.)
Relativistic theory of spontaneous emission
International Nuclear Information System (INIS)
Barut, A.O.; Salamin, Y.I.
1987-06-01
We derive a formula for the relativistic decay rates in atoms in a formulation of Quantum Electrodynamics based upon the electron's self energy. Relativistic Coulomb wavefunctions are used, the full spin calculation is carried out and the dipole approximation is not employed. The formula has the correct nonrelativistic limit and is used here for calculating the decay rates in Hydrogen and Muonium for the transitions 2P → 1S 1/2 and 2S 1/2 → 1S 1/2 . The results for Hydrogen are: Γ(2P → 1S 1/2 )=6.2649x10 8 s -1 and Γ(2S 1/2 → 1S 1/2 )=2.4946x10 -6 s -1 . Our result for the 2P → 1S 1/2 transition rate is in perfect agreement with the best nonrelativistic calculations as well as with the results obtained from the best known radiative decay lifetime measurements. As for the Hydrogen 2S 1/2 → 1S 1/2 decay rate, the result obtained here is also in good agreement with the best known magnetic dipole calculations. For Muonium we get: Γ(2P → 1S 1/2 )=6.2382x10 8 s -1 and Γ(2S 1/2 → 1S 1/2 )=2.3997x10 -6 s -1 . (author). 23 refs, 4 tabs
International Nuclear Information System (INIS)
Bohm, A.
1979-12-01
A collective model for hadrons is presented that has two aspects: the description of nonlocal objects and the construction of spectrum-generating groups in a relativistic theory. The experimental data for this model are the mass and spin spectrum of hadron towers; each tower is characterized by a system constant α. The mass formula derived is m 2 = lambda 2 (α 2 - 9/4) + lambda 2 s(s+1), where R = 1/lambda is the radius of micro-de Sitter spaces. The subject is treated under the following topics: relativistic spectrum-generating SO(3,2); nonlocal objects and SO(4,1); the SO(4,1) constraint relation for the relativistic spectrum-generating SO(3,2); and generalization of the remarkable representation and generalization of the de Sitter fiber bundle - the general relativistic rotator. 1 figure, 1 table
International Nuclear Information System (INIS)
Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.
1988-01-01
The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt
First principle calculation of structure and lattice dynamics of Lu2Si2O7
Directory of Open Access Journals (Sweden)
Nazipov D.V.
2017-01-01
Full Text Available Ab initio calculations of crystal structure and Raman spectra has been performed for single crystal of lutetium pyrosilicate Lu2Si2O7. The types of fundamental vibrations, their frequencies and intensities in the Raman spectrum has been obtained for two polarizations. Calculations were made in the framework of density functional theory (DFT with hybrid functionals. The isotopic substitution was calculated for all inequivalent ions in cell. The results in a good agreement with experimental data.
Semi-empirical calculations on the structure of the uronium ion
Harkema, Sybolt
1972-01-01
Semi-empirical calculations (CNDO/2) on the structure of the uronium ion are presented. Assuming a planar ion with fixed bond lengths, the bond angles involving the heavy atoms can be calculated with fair accuracy. Changes in bond length and angles, which occur upon protonation of the urea molecule,
The shell structure effects in neutron cross section calculation by a ...
African Journals Online (AJOL)
The role of the shell structure properties of the nucleus in the calculation of neutron-induced reaction cross-section data based on nuclear reaction theory has been investigated. In this investigation, measured, evaluated and calculated (n.p) reaction cross-section data on la spherical nucleus (i.e. 112Sn) and a deformed ...
Fully local orbital-free calculation of electronic structure using pseudopotentials
Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.
2003-01-01
An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the
International Nuclear Information System (INIS)
Akishina, T.P.; Ivanov, V.V.; Stepanenko, V.A.
2013-01-01
Among the key factors determining the processes of transcription and translation are the distributions of the electrostatic potentials of DNA, RNA and proteins. Calculations of electrostatic distributions and structure maps of biopolymers on computers are time consuming and require large computational resources. We developed the procedures for organization of massive calculations of electrostatic potentials and structure maps for biopolymers in a distributed computing environment (several thousands of cores).
Vereshchagin, Gregory V.; Aksenov, Alexey G.
2017-02-01
Preface; Acknowledgements; Acronyms and definitions; Introduction; Part I. Theoretical Foundations: 1. Basic concepts; 2. Kinetic equation; 3. Averaging; 4. Conservation laws and equilibrium; 5. Relativistic BBGKY hierarchy; 6. Basic parameters in gases and plasmas; Part II. Numerical Methods: 7. The basics of computational physics; 8. Direct integration of Boltzmann equations; 9. Multidimensional hydrodynamics; Part III. Applications: 10. Wave dispersion in relativistic plasma; 11. Thermalization in relativistic plasma; 12. Kinetics of particles in strong fields; 13. Compton scattering in astrophysics and cosmology; 14. Self-gravitating systems; 15. Neutrinos, gravitational collapse and supernovae; Appendices; Bibliography; Index.
STRUCTURAL CALCULATION OF AN EMPLACEMENT PALLET STATICALLY LOADED BY A WASTE PACKAGE
International Nuclear Information System (INIS)
S. Mastilovic
2000-01-01
The purpose of this calculation is to determine the structural response of the emplacement pallet (EP) subjected to static load from the mounted waste package (WP). The scope of this document is limited to reporting the calculation results in terms of stress intensity magnitudes. This calculation is associated with the waste emplacement systems design; calculations are performed by the Waste Package Design group. AP-3.12Q, Revision 0, ICN 0, Calculations, is used to perform the calculation and develop the document. The finite element solutions are performed by using the commercially available ANSYS Version (V) 5.4 finite element code. The results of these calculations are provided in terms of maximum stress intensity magnitudes
A compilation of structural property data for computer impact calculation (5/5)
International Nuclear Information System (INIS)
Ikushima, Takeshi
1988-10-01
The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 5 involve structural property data of wood. (author)
The calculation of dissipated work, elastoplastic cyclic stress and cyclic strain in a structure
International Nuclear Information System (INIS)
Wang Xucheng; Xie Yihuan.
1986-01-01
With the development of the reactor technique, there is being an increasing interest in the calculation of elastoplastic response of a structure to its complex loading. This paper introduces a constitutive relation of a material for discribing unloading property, and uses it in an analysis of a real structure under a cyclic loading. The results, which include cyclic stress, cyclic strain and dissipated work, are meaningful in the researches of the structure behavior under complex loading and of the structural safety
International Nuclear Information System (INIS)
Mizoguchi, Teruyasu
2011-01-01
In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)
International Nuclear Information System (INIS)
Chen Baoqiu; Ma Zhongyu
1992-01-01
Relativistic microscopic optical potential of nucleon-nucleus is derived from the relativistic Brueckner-Bethe-Goldstone (RBBG) equation. The complex effective mass of a nucleon is determined by a fit to 200 MeV p- 40 Ca scattering data. The relativistic microscopic optical potentials with this effective mass are obtained from RBBG for p- 16O , 40 Ca, 90 Zr and 208 Pb scattering in energy range from 160 to 800 MeV. The microscopic optical potential is used to study the proton- 40 Ca scattering problem at 200 MeV. The results, such as differential cross section, analyzing power and spin rotation function are compared with those calculated from phenomenological relativistic optical potential
Diameter structure modeling and the calculation of plantation volume of black poplar clones
Directory of Open Access Journals (Sweden)
Andrašev Siniša
2004-01-01
Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.
Project W-320, 241-C-106 sluicing: Civil/structural calculations. Volume 6
Energy Technology Data Exchange (ETDEWEB)
Bailey, J.W.
1998-07-24
This supporting document has been prepared to make the FDNW calculations for Project W-320 readily retrievable. The purpose of this calculation is to conservatively estimate the weight of equipment and structures being added over Tank 241-C-106 as a result of Project W-320 and combine these weights with the estimated weights of existing structures and equipment as calculated in Attachment 1. The combined weights will be compared to the allowable live load limit to provide a preliminary assessment of loading conditions above Tank 241-C-106.
Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo
2009-04-01
Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.
Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo
2009-04-21
Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.
Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules
Zheng, Haoping
2003-04-01
The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.
Polarizational bremsstrahlung in non-relativistic collisions
International Nuclear Information System (INIS)
Korol, A.V.; Solov'yov, A.V.
2006-01-01
We review the developments made during the last decade in the theory of polarization bremsstrahlung in the non-relativistic domain. A literature survey covering the latest history of the phenomenon is given. The main features which distinguish the polarization bremsstrahlung from other mechanisms of radiation are discussed and illustrated by the results of numerical calculations
Production of hypernuclei in relativistic ion beams
International Nuclear Information System (INIS)
Bando, H.; Sano, M.; Wakai, M.; Zofka, J.
1988-05-01
The hypernuclear formation in collisions of relativistic beams of 4 He, 7 Li, 12 C and 19 F with target of 12 C is calculated at energies used in the recent Dubna experiment. The hyperfragments optimal for observation are pointed out and the secondary (π + K + ) formation is evaluated and found to be nonnegligible. (author)
Shock waves in relativistic nuclear matter, I
International Nuclear Information System (INIS)
Gleeson, A.M.; Raha, S.
1979-02-01
The relativistic Rankine-Hugoniot relations are developed for a 3-dimensional plane shock and a 3-dimensional oblique shock. Using these discontinuity relations together with various equations of state for nuclear matter, the temperatures and the compressibilities attainable by shock compression for a wide range of laboratory kinetic energy of the projectile are calculated. 12 references
Heavy baryons in the relativistic quark model
International Nuclear Information System (INIS)
Ebert, D.; Faustov, R.N.; Galkin, V.O.; Martynenko, A.P.; Saleev, V.A.
1996-07-01
In the framework of the relativistic quasipotential quark model the mass spectrum of baryons with two heavy quarks is calculated. The quasipotentials for interactions of two quarks and of a quark with a scalar and axial vector diquark are evaluated. The bound state masses of baryons with J P =1/2 + , 3/2 + are computed. (orig.)
Relativistic transition probabilities for F-like ions with 10 Z 49
International Nuclear Information System (INIS)
Santos, J.P.; Madruga, C.; Parente, F.; Indelicato, P.
2005-01-01
In the present work we have calculated several relativistic transition probabilities for the F-like ions with 10 Z 49, in the framework of the Multi-Configuration Dirac-Fock method, for applications on laserphysics and astrophysics. The lines considered correspond to transitions between levels of 2p 4 3s, 2p 4 3p and 2p 4 3d configurations. The spectral fine structure is taken into consideration and the results for individual lines are given
Modeling nuclear weak-interaction processes with relativistic energy density functionals
International Nuclear Information System (INIS)
Paar, N.; Marketin, T.; Vale, D.; Vretenar, D.
2015-01-01
Relativistic energy density functionals have become a standard framework for nuclear structure studies of ground state properties and collective excitations over the entire nuclide chart. In this paper, we review recent developments in modeling nuclear weak-interaction processes: Charge-exchange excitations and the role of isoscalar proton–neutron pairing, charged-current neutrino–nucleus reactions relevant for supernova evolution and neutrino detectors and calculation of β-decay rates for r-process nucleosynthesis. (author)
Energy Technology Data Exchange (ETDEWEB)
Antippa, Adel F [Departement de Physique, Universite du Quebec a Trois-Rivieres, Trois-Rivieres, Quebec G9A 5H7 (Canada)
2009-05-15
We solve the problem of the relativistic rocket by making use of the relation between Lorentzian and Galilean velocities, as well as the laws of superposition of successive collinear Lorentz boosts in the limit of infinitesimal boosts. The solution is conceptually simple, and technically straightforward, and provides an example of a powerful method that can be applied to a wide range of special relativistic problems of linear acceleration.
Exact Relativistic `Antigravity' Propulsion
Felber, Franklin S.
2006-01-01
The Schwarzschild solution is used to find the exact relativistic motion of a payload in the gravitational field of a mass moving with constant velocity. At radial approach or recession speeds faster than 3-1/2 times the speed of light, even a small mass gravitationally repels a payload. At relativistic speeds, a suitable mass can quickly propel a heavy payload from rest nearly to the speed of light with negligible stresses on the payload.
International Nuclear Information System (INIS)
Strange, P.
2010-01-01
Quantum revivals are now a well-known phenomena within nonrelativistic quantum theory. In this Letter we display the effects of relativity on revivals and quantum carpets. It is generally believed that revivals do not occur within a relativistic regime. Here we show that while this is generally true, it is possible, in principle, to set up wave packets with specific mathematical properties that do exhibit exact revivals within a fully relativistic theory.
Relativistic viscoelastic fluid mechanics
International Nuclear Information System (INIS)
Fukuma, Masafumi; Sakatani, Yuho
2011-01-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Relativistic viscoelastic fluid mechanics.
Fukuma, Masafumi; Sakatani, Yuho
2011-08-01
A detailed study is carried out for the relativistic theory of viscoelasticity which was recently constructed on the basis of Onsager's linear nonequilibrium thermodynamics. After rederiving the theory using a local argument with the entropy current, we show that this theory universally reduces to the standard relativistic Navier-Stokes fluid mechanics in the long time limit. Since effects of elasticity are taken into account, the dynamics at short time scales is modified from that given by the Navier-Stokes equations, so that acausal problems intrinsic to relativistic Navier-Stokes fluids are significantly remedied. We in particular show that the wave equations for the propagation of disturbance around a hydrostatic equilibrium in Minkowski space-time become symmetric hyperbolic for some range of parameters, so that the model is free of acausality problems. This observation suggests that the relativistic viscoelastic model with such parameters can be regarded as a causal completion of relativistic Navier-Stokes fluid mechanics. By adjusting parameters to various values, this theory can treat a wide variety of materials including elastic materials, Maxwell materials, Kelvin-Voigt materials, and (a nonlinearly generalized version of) simplified Israel-Stewart fluids, and thus we expect the theory to be the most universal description of single-component relativistic continuum materials. We also show that the presence of strains and the corresponding change in temperature are naturally unified through the Tolman law in a generally covariant description of continuum mechanics.
Dissipative relativistic hydrodynamics
International Nuclear Information System (INIS)
Imshennik, V.S.; Morozov, Yu.I.
1989-01-01
Using the comoving reference frame in the general non-inertial case, the relativistic hydrodynamics equations are derived with an account for dissipative effects in the matter. From the entropy production equation, the exact from for the dissipative tensor components is obtained. As a result, the closed system of equations of dissipative relativistic hydrodynamics is obtained in the comoving reference frame as a relativistic generalization of the known Navier-Stokes equations for Lagrange coordinates. Equations of relativistic hydrodynamics with account for dissipative effects in the matter are derived using the assocoated reference system in general non-inertial case. True form of the dissipative tensor components is obtained from entropy production equation. Closed system of equations for dissipative relativistic hydrodynamics is obtained as a result in the assocoated reference system (ARS) - relativistic generalization of well-known Navier-Stokes equations for Lagrange coordinates. Equation system, obtained in this paper for ARS, may be effectively used in numerical models of explosive processes with 10 51 erg energy releases which are characteristic for flashes of supernovae, if white dwarf type compact target suggested as presupernova
International Nuclear Information System (INIS)
Bogdanovich, P.O.; Shadzhyuvene, S.D.; Boruta, I.I.; Rudzikas, Z.B.
1976-01-01
A method for calculating energy spectra of atoms and ions having complex electron configurations is developed which takes into account relativistic corrections of the order of magnitude of the square of the structure constant. The corrections included are caused by the dependence of the electron mass on velocity; by orbit-orbit interaction; by contact interaction and by spin-orbit interaction. The method described is realized in the form of universal algorithms and programs which are written in the Fortran 4 in the BESM-6 version. Examples are given of calculating the ground ls 2 2s 2 2p 6 configuration and two excited ls 2 2s 2 2p 3 3s and ls 2 2s2p 5 ones of the isoelectronic oxygen series, both with and without taking into account the relativistic corrections. The value of the nuclear charge varies from Z=8 to Z=80. The contribution of relativistic corrections increases with Z. The effect of relativistic corrections on the distance between the centers of gravity of ground and excited configurations increases with Z. The comparison of the results obtained with experimental data is made
Report of a consultants meeting on the review of Bubbler condenser structural integrity calculations
International Nuclear Information System (INIS)
Andrieu, R.; Balaz, P.; Kucera, V.; Kudriashov, A.N.; Orden, A.; Strupczewski, A.; Timoshenko, V.
1995-01-01
The participants of the meeting on peer review were the experts who have already made their own strength calculations for WWER 440/213 bubbler condenser structures or who had experience in strength calculations of similar structures. The list of participants is given in Appendix 1. The results have confirmed that the weak points indicated in previous calculations should be strengthened. Some suggestions were given concerning possible ways of strengthening the bubbler condenser structure. However, as the required work is extensive, and the conditions of its realization are difficult, it was recommended to conduct site specific reviews of the actual situation in bubbler condenser structure in each plant before any final recommendations can be formulated. The results of this peer review are presented. 10 refs, figs, tab
Is the relativistic approach really useful to nuclear reactions?
Miyazaki, K
2003-01-01
We have reconsidered the non-relativistic distorted-wave t-matrix approximation (NR-DWTA) for proton knockout (p,2p) reaction using modern high-quality phenomenological optical potentials and NN t-matrix. We have calculated 40Ca(p,2p) reactions at T_LAB=200MeV and compared the results with the relativistic distorted-wave impulse approximation (RDWIA) calculations. It is found that the NR-DWTA is superior to the RDWIA in consistent description of the cross section and the analyzing power. An immediate relativistic extension of the DWIA to the nuclear reaction has a problem.
Rayleigh-Brillouin spectrum in special relativistic hydrodynamics
International Nuclear Information System (INIS)
Garcia-Perciante, A. L.; Garcia-Colin, L. S.; Sandoval-Villalbazo, A.
2009-01-01
In this paper we calculate the Rayleigh-Brillouin spectrum for a relativistic simple fluid according to three different versions available for a relativistic approach to nonequilibrium thermodynamics. An outcome of these calculations is that Eckart's version predicts that such spectrum does not exist. This provides an argument to question its validity. The remaining two results, which differ one from another, do provide a finite form for such spectrum. This raises the rather intriguing question as to which of the two theories is a better candidate to be taken as a possible version of relativistic nonequilibrium thermodynamics. The answer will clearly require deeper examination of this problem.
Sloma, Michael F.; Mathews, David H.
2016-01-01
RNA secondary structure prediction is widely used to analyze RNA sequences. In an RNA partition function calculation, free energy nearest neighbor parameters are used in a dynamic programming algorithm to estimate statistical properties of the secondary structure ensemble. Previously, partition functions have largely been used to estimate the probability that a given pair of nucleotides form a base pair, the conditional stacking probability, the accessibility to binding of a continuous stretch of nucleotides, or a representative sample of RNA structures. Here it is demonstrated that an RNA partition function can also be used to calculate the exact probability of formation of hairpin loops, internal loops, bulge loops, or multibranch loops at a given position. This calculation can also be used to estimate the probability of formation of specific helices. Benchmarking on a set of RNA sequences with known secondary structures indicated that loops that were calculated to be more probable were more likely to be present in the known structure than less probable loops. Furthermore, highly probable loops are more likely to be in the known structure than the set of loops predicted in the lowest free energy structures. PMID:27852924
Development of a 2 MW relativistic backward wave oscillator
Indian Academy of Sciences (India)
In this paper, a high power relativistic backward wave oscillator (BWO) experiment is reported. A 230 keV, 2 kA, 150 ns relativistic electron beam is generated using a Marx generator. The beam is then injected into a hollow rippled wall metallic cylindrical tube that forms a slow wave structure. The beam is guided using an ...
Relativistic Hartree-Bogoliubov description of thorium and uranium isotopes
International Nuclear Information System (INIS)
Naz, Tabassum; Ahmad, Shakeb
2016-01-01
The relativistic Hartree-Bogoliubov (RHB) theory is a relativistic extension of the Hartree-Fock- Bogoliubov theory. It is a unified description of mean-field and pairing correlations and successfully describe the various phenomenon of nuclear structure. In the present work, RHB is applied to study the thorium and uranium isotopes
Canonical analysis of non-relativistic particle and superparticle
Energy Technology Data Exchange (ETDEWEB)
Kluson, Josef [Masaryk University, Department of Theoretical Physics and Astrophysics, Faculty of Science, Brno (Czech Republic)
2018-02-15
We perform canonical analysis of non-relativistic particle in Newton-Cartan Background. Then we extend this analysis to the case of non-relativistic superparticle in the same background. We determine constraints structure of this theory and find generator of κ-symmetry. (orig.)
Fermi liquid description of relativistic high density matter
International Nuclear Information System (INIS)
Pal, K.; Dutt-Mazumder, A.K.
2011-01-01
We calculate pionic contribution to the relativistic Fermi Liquid parameters (RFLPs) using Chiral Effective Lagrangian. The RFLPs so determined are then used to calculate chemical potential, exchange energy due to πN interaction. We also compare the results of exchange energy from two loop ring diagrams involving σ, ω and π meson with what one obtains from the relativistic Fermi Liquid theory (RFLT). (author)
Ab initio electronic band structure calculation of InP in the wurtzite phase
Dacal, Luis C. O.; Cantarero, Andrés
2011-05-01
We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150 nm, c=0.6912 nm, and an internal parameter u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (-1.3%) in plane and expanded (0.7%) along the c-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.
Spinning relativistic particles in external fields
International Nuclear Information System (INIS)
Pomeranskii, Andrei A; Sen'kov, Roman A; Khriplovich, Iosif B
2000-01-01
The motion of spinning relativistic particles in external electromagnetic and gravitational fields is considered. The self-consistent equations of motion are built with the noncovariant description of spin and with the usual, 'naive' definition of the coordinate of a relativistic particle. A simple derivation of the gravitational interaction of first order in spin is presented for a relativistic particle. The approach developed allows one to consider effects of higher order in spin. Concrete calculations are performed for the second order. The gravimagnetic moment is discussed, a special spin effect in general relativity. We also consider the contributions of the spin interactions of first and second order to the gravitational radiation of compact binary stars. (from the current literature)
International Nuclear Information System (INIS)
Deibele, C.E.
1996-01-01
The beam impedance and wakefield are quantities which describe the stability of charged particles in their trajectory within an accelerator. The stretched wire measurement technique is a method which estimates the beam impedance and wakefield. Definitions for the beam impedance, the wakefield, and the stretched wire measurement are presented. A pillbox resonator with circular beampipes is studied for its relatively simple profile and mode structure. Theoretical predictions and measurement data are presented for the interaction of various charged particle beams and center conductor geometries between the cavity and beampipe. Time domain predictions for the stretched wire measurement and wakefield are presented and are shown to be a linear interaction
Chaos and maps in relativistic rynamical systems
Directory of Open Access Journals (Sweden)
L. P. Horwitz
2000-01-01
Full Text Available The basic work of Zaslavskii et al showed that the classical non-relativistic electromagnetically kicked oscillator can be cast into the form of an iterative map on the phase space; the resulting evolution contains a stochastic flow to unbounded energy. Subsequent studies have formulated the problem in terms of a relativistic charged particle in interaction with the electromagnetic field. We review the structure of the covariant Lorentz force used to study this problem. We show that the Lorentz force equation can be derived as well from the manifestly covariant mechanics of Stueckelberg in the presence of a standard Maxwell field, establishing a connection between these equations and mass shell constraints. We argue that these relativistic generalizations of the problem are intrinsically inaccurate due to an inconsistency in the structure of the relativistic Lorentz force, and show that a reformulation of the relativistic problem, permitting variations (classically in both the particle mass and the effective “mass” of the interacting electromagnetic field, provides a consistent system of classical equations for describing such processes.
Directory of Open Access Journals (Sweden)
Bidai K.
2017-06-01
Full Text Available First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.
First-principle calculations on the structural and electronic properties of hard C11N4
International Nuclear Information System (INIS)
Li, Dongxu; Shi, Jiancheng; Lai, Mengling; Li, Rongkai; Yu, Dongli
2014-01-01
A graphite-like C 11 N 4 model was built by stacking graphene and a C 3 N 4 triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C 11 N 4 is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C 11 N 4 was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C 11 N 4 is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy
Pressure induced structural phase transition of OsB 2: First-principles calculations
Ren, Fengzhu; Wang, Yuanxu; Lo, V. C.
2010-04-01
Orthorhombic OsB 2 was synthesized at 1000 °C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2. An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3/ mmc structure (high-pressure phase) is stable for OsB 2. We expect the phase transition can be further confirmed by the experimental work.
A finite element method for a time dependence soil-structure interactions calculations
International Nuclear Information System (INIS)
Ni, X.M.; Gantenbein, F.; Petit, M.
1989-01-01
The method which is proposed is based on a finite element modelisation for the soil and the structure and a time history calculation. It has been developed for plane and axisymmetric geometries. The principle of this method will be presented, then applications will be given, first to a linear calculation for which results will be compared to those obtained by standard methods. Then results for a non linear behavior will be described [fr
Design of methyldopa structure and calculation of its properties by quantum mechanics
Directory of Open Access Journals (Sweden)
Maziar Noei
2017-05-01
Full Text Available Methyldopa, which released in 1960, is one of the most popular blood pressure lowering drugs. Taking this medicine for high blood pressure, it seems that the effect drug in blood pressure duct ions convection to alpha-methyl is nor epinephrine. Alpha-methyl nor epinephrine from thus reducing central blood pressure is. This work reports an investigation of an antihypertensive drug methyldopa with the combined density functional theory (DFT and its structure was optimized at B3LYP, BLYP and MP2(3–21G∗,6–31G,6–31G∗ levels and the molecular structure in different solvents (SCRF calculation, NMR parameters were calculated using DFT at B3LYP, BLYP and MP2(3–21G∗,6–31G,6–31G∗ basis set. And finally we calculated natural bond orbital (NBO parameters for this structure.
Structure problems in the analog computation; Problemes de structure dans le calcul analogique
Energy Technology Data Exchange (ETDEWEB)
Braffort, P L [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1957-07-01
The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)
Structure problems in the analog computation; Problemes de structure dans le calcul analogique
Energy Technology Data Exchange (ETDEWEB)
Braffort, P.L. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires
1957-07-01
The recent mathematical development showed the importance of elementary structures (algebraic, topological, etc.) in abeyance under the great domains of classical analysis. Such structures in analog computation are put in evidence and possible development of applied mathematics are discussed. It also studied the topological structures of the standard representation of analog schemes such as additional triangles, integrators, phase inverters and functions generators. The analog method gives only the function of the variable: time, as results of its computations. But the course of computation, for systems including reactive circuits, introduces order structures which are called 'chronological'. Finally, it showed that the approximation methods of ordinary numerical and digital computation present the same structure as these analog computation. The structure analysis permits fruitful comparisons between the several domains of applied mathematics and suggests new important domains of application for analog method. (M.P.)
International Nuclear Information System (INIS)
Gasco, C.; Anton, M. P.; Ampudia, J.
2003-01-01
The introduction of macros in try calculation sheets allows the automatic application of various dating models using unsupported ''210 Pb data from a data base. The calculation books the contain the models have been modified to permit the implementation of these macros. The Marine and Aquatic Radioecology group of CIEMAT (MARG) will be involved in new European Projects, thus new models have been developed. This report contains a detailed description of: a) the new implement macros b) the design of a dating Menu in the calculation sheet and c) organization and structure of the data base. (Author) 4 refs
Observation of relativistic antihydrogen atoms
International Nuclear Information System (INIS)
Blanford, Glenn DelFosse
1998-01-01
An observation of relativistic antihydrogen atoms is reported in this dissertation. Experiment 862 at Fermi National Accelerator Laboratory observed antihydrogen atoms produced by the interaction of a circulating beam of high momentum (3 0 production is outlined within. The cross section corresponds to the process where a high momentum antiproton causes e + e - pair creation near a nucleus with the e + being captured by the antiproton. Antihydrogen is the first atom made exclusively of antimatter to be detected. The observation experiment's results are the first step towards an antihydrogen spectroscopy experiment which would measure the n = 2 Lamb shift and fine structure
International Nuclear Information System (INIS)
Stoehlker, T.; Mokler, P.H.; Kozhuharov, C.; Warczak, A.
1996-10-01
The photoelectric effect in the near relativistic energy regime of 80 to 350 keV is studied by the time-reversed process in ion-atom collisions, i.e. by the radiative capture of a quasi-free target electron. We review shell and subshell differential photon-angular distribution studies of radiative capture into highly-charged uranium ions. The experimental data are compared with exact relativistic calculations and give detailed insight into both the atomic structure of high-Z few-electron ions and into the fundamental electron-photon interaction process involved. In particular it is shown that the angular-differential measurements provide a unique method to study the magnetic interaction in relativistic electron-photon encoun- (orig.)
International Nuclear Information System (INIS)
McKinnis, C.J.; Toor, P.M.
1985-01-01
In structural analysis, assimilation of material, geometry, and service history input parameters is very cumbersome. Quite often with changing service history and revised material properties and geometry, an analysis has to be repeated. To overcome the above mentioned difficulties, a computer program was developed to provide the capability to establish a computerized library of all material, geometry, and service history parameters for components. The program also has the capability to calculate the structural integrity based on the Arrhenius type equations, including the probability calculations. This unique combination of computerized input information storage and automated analysis procedure assures consistency, efficiency, and accuracy when the hardware integrity has to be reassessed
Project W-320, 241-C-106 sluicing civil/structural calculations, Volume 7
International Nuclear Information System (INIS)
Bailey, J.W.
1998-01-01
The structural skid supporting the Process Building and equipment is designed based on the criteria, codes and standards, referenced in the calculation. The final members and the associated elements satisfy the design requirements of the structure. Revision 1 incorporates vendor data for the weight of the individual equipment components. The updated information does not affect the original conclusion of the calculation, since the overall effect is a reduction in the total weight of the equipment and a nominal relocation of the center of gravity for the skid assembly
Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation
International Nuclear Information System (INIS)
Hoshi, T; Fujiwara, T
2009-01-01
An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.
Project W-320, 241-C-106 sluicing civil/structural calculations, Volume 7
Energy Technology Data Exchange (ETDEWEB)
Bailey, J.W.
1998-07-24
The structural skid supporting the Process Building and equipment is designed based on the criteria, codes and standards, referenced in the calculation. The final members and the associated elements satisfy the design requirements of the structure. Revision 1 incorporates vendor data for the weight of the individual equipment components. The updated information does not affect the original conclusion of the calculation, since the overall effect is a reduction in the total weight of the equipment and a nominal relocation of the center of gravity for the skid assembly.
Energy Technology Data Exchange (ETDEWEB)
Bandiera, Laura; Bagli, Enrico; Guidi, Vincenzo [INFN Sezione di Ferrara and Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, Via Saragat 1, 44121 Ferrara (Italy); Tikhomirov, Victor V. [Research Institute for Nuclear Problems, Belarusian State University, Minsk (Belarus)
2015-07-15
The analytical theories of coherent bremsstrahlung and channeling radiation well describe the process of radiation generation in crystals under some special cases. However, the treatment of complex situations requires the usage of a more general approach. In this report we present a C++ routine, named RADCHARM++, to compute the electromagnetic radiation emitted by electrons and positrons in crystals and complex structures. In the RADCHARM++ routine, the model for the computation of e.m. radiation generation is based on the direct integration of the quasiclassical formula of Baier and Katkov. This approach allows one taking into account real trajectories, and thereby the contribution of incoherent scattering. Such contribution can be very important in many cases, for instance for electron channeling. The generality of the Baier–Katkov operator method permits one to simulate the electromagnetic radiation emitted by electrons/positrons in very different cases, e.g., in straight, bent and periodically bent crystals, and for different beam energy ranges, from sub-GeV to TeV and above. The RADCHARM++ routine has been implemented in the Monte Carlo code DYNECHARM++, which solves the classical equation of motion of charged particles traveling through a crystal under the continuum potential approximation. The code has proved to reproduce the results of experiments performed at the MAinzer MIkrotron (MAMI) with 855 MeV electrons and has been used to predict the radiation spectrum generated by the same electron beam in a bent crystal.
A compilation of structural property data for computer impact calculation (3/5)
International Nuclear Information System (INIS)
Ikushima, Takeshi
1988-10-01
The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 3 involve structural property data of stainless steel. (author)
A compilation of structural property data for computer impact calculation (2/5)
International Nuclear Information System (INIS)
Ikushima, Takeshi
1988-10-01
The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 2 involve structural property data of mild steel. (author)
A compilation of structural property data for computer impact calculation (1/5)
International Nuclear Information System (INIS)
Ikushima, Takeshi; Nagata, Norio.
1988-10-01
The paper describes structural property data for computer impact calculations of nuclear fuel shipping casks. Four kinds of material data, mild steel, stainless steel, lead and wood are compiled. These materials are main structural elements of shipping casks. Structural data such as, the coefficient of thermal expansion, the modulus of longitudinal elasticity, the modulus of transverse elasticity, the Poisson's ratio and stress and strain relationships, have been tabulated against temperature or strain rate. This volume 1 involve structural property data and data processing computer program. (author)
First-principles calculation of the structural stability of 6d transition metals
International Nuclear Information System (INIS)
Oestlin, A.; Vitos, L.
2011-01-01
The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.
Relativistic and non-relativistic studies of nuclear matter
Banerjee, MK; Tjon, JA
2002-01-01
We point out that the differences between the results of the non-relativistic lowest order Brueckner theory (LOBT) and the relativistic Dirac-Brueckner analysis predominantly arise from two sources. Besides effects from a nucleon mass modification M* in nuclear medium we have in a relativistic
International Nuclear Information System (INIS)
Rubin, Yu.V.; Belous, L.F.
2012-01-01
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A). Modern quantum-mechanical methods and softwares allow one to perform ab initio calculations of the systems consisting of 150-200 atoms with enough large basis sets (for example, 6-31G * ). The aim of this work is to reveal the peculiarities of molecular and electronic structures, as well as the energy features of nanoparticles of nucleic acid components. We had carried out ab initio calculations of the molecular structure and interactions in the stacking dimer, trimer, and tetramer of nucleic base pairs and in the stacking (TpG)(ApC) dimer and (TpGpC) (ApCpG) trimer of nucleotides, which are small DNA fragments. The performed calculations of molecular structures of dimers and trimers of nucleotide pairs showed that the interplanar distance in the structures studied is equal to 3.2 A on average, and the helical angle in a trimer is approximately equal to 30 o : The distance between phosphor atoms in neighboring chains is 13.1 A. For dimers and trimers under study, we calculated the horizontal interaction energies. The analysis of interplanar distances and angles between nucleic bases and their pairs in the calculated short oligomers of nucleic acid base pairs (stacking dimer, trimer, and tetramer) has been carried out. Studies of interactions in the calculated short oligomers showed a considerable role of the cross interaction in the stabilization of the structures. The contribution of cross interactions to the horizontal interactions grows with the length of an oligomer. Nanoparticle components get electric charges in nanoparticles. Longwave low-intensity bands can appear in the electron spectra of nanoparticles.
International Nuclear Information System (INIS)
Karnaukhov, I.M.; Popkov, Yu.P.; Telegin, Yu.N.; Trushkin, N.A.; Dajkovskij, A.G.; Zakamskaya, L.T.; Ryabov, A.D.
1989-01-01
Comparative analysis of several types of accelerating structures at standing E 010 wave is conducted on the basis of numerical calculations performed with the use of the PRUD-0 and PRUD programs. Dispersion dependences of electromagnetic field distribution, quality and coupling impedance are calculated both for axially symmetric and axially asymmetric modes of oscillations in structures with 699.3 MHz operating frequency. It is shown that structure with a cell the form of which is optimized with respect to shunt resistance on the main mode possesses the numerical spurious impedance in higher modes. This is the main factor when choosing accelerating structure for storage ring with multi-bunch operation conditions. 12 refs.; 3 figs.; 3 tabs
Design and Strength Calculations of the Tripod Support Structure for Offshore Power Plant
Directory of Open Access Journals (Sweden)
Dymarski C.
2015-01-01
Full Text Available The support structure being the object of the analysis presented in the article is Tripod. According to the adopted assumptions, it is a foundation gravitationally set in the water region of 60 m in depth, not fixed to the seabed, which can be used for installing a 7MW wind turbine. Due to the lack of substantial information on designing and strength calculations of such types of structures in the world literature, authors have made an attempt to solve this problem within the framework of the abovementioned project. In the performed calculations all basic loads acting on the structure were taken into account, including: the self mass of the structure, the masses of the ballast, the tower and the turbine, as well as hydrostatic forces, and aero- and hydrodynamic forces acting on the entire object in extreme operating conditions.
Relativistic solitons and pulsars
Energy Technology Data Exchange (ETDEWEB)
Karpman, V I [Inst. of Terrestrial Magnetism, Ionosphere, and Radio-Wave Propagation, Moscow; Norman, C A; ter Haar, D; Tsytovich, V N
1975-05-01
A production mechanism for stable electron bunches or sheets of localized electric fields is investigated which may account for pulsar radio emission. Possible soliton phenomena in a one-dimensional relativistic plasma are analyzed, and it is suggested that the motion of a relativistic soliton, or ''relaton'', along a curved magnetic-field line may produce radio emission with the correct polarization properties. A general MHD solution is obtained for relatons, the radiation produced by a relativistic particle colliding with a soliton is evaluated, and the emission by a soliton moving along a curved field line is estimated. It is noted that due to a number of severe physical restrictions, curvature radiation is not a very likely solution to the problem of pulsar radio emission. (IAA)
Relativistic quantum mechanics
Horwitz, Lawrence P
2015-01-01
This book describes a relativistic quantum theory developed by the author starting from the E.C.G. Stueckelberg approach proposed in the early 40s. In this framework a universal invariant evolution parameter (corresponding to the time originally postulated by Newton) is introduced to describe dynamical evolution. This theory is able to provide solutions for some of the fundamental problems encountered in early attempts to construct a relativistic quantum theory. A relativistically covariant construction is given for which particle spins and angular momenta can be combined through the usual rotation group Clebsch-Gordan coefficients. Solutions are defined for both the classical and quantum two body bound state and scattering problems. The recently developed quantum Lax-Phillips theory of semigroup evolution of resonant states is described. The experiment of Lindner and coworkers on interference in time is discussed showing how the property of coherence in time provides a simple understanding of the results. Th...
Relativistic theories of materials
Bressan, Aldo
1978-01-01
The theory of relativity was created in 1905 to solve a problem concerning electromagnetic fields. That solution was reached by means of profound changes in fundamental concepts and ideas that considerably affected the whole of physics. Moreover, when Einstein took gravitation into account, he was forced to develop radical changes also in our space-time concepts (1916). Relativistic works on heat, thermodynamics, and elasticity appeared as early as 1911. However, general theories having a thermodynamic basis, including heat conduction and constitutive equations, did not appear in general relativity until about 1955 for fluids and appeared only after 1960 for elastic or more general finitely deformed materials. These theories dealt with materials with memory, and in this connection some relativistic versions of the principle of material indifference were considered. Even more recently, relativistic theories incorporating finite deformations for polarizable and magnetizable materials and those in which couple s...
Handbook of relativistic quantum chemistry
International Nuclear Information System (INIS)
Liu, Wenjian
2017-01-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
Handbook of relativistic quantum chemistry
Energy Technology Data Exchange (ETDEWEB)
Liu, Wenjian (ed.) [Peking Univ., Beijing (China). Center for Computational Science and Engineering
2017-03-01
This handbook focuses on the foundations of relativistic quantum mechanics and addresses a number of fundamental issues never covered before in a book. For instance: How can many-body theory be combined with quantum electrodynamics? How can quantum electrodynamics be interfaced with relativistic quantum chemistry? What is the most appropriate relativistic many-electron Hamiltonian? How can we achieve relativistic explicit correlation? How can we formulate relativistic properties? - just to name a few. Since relativistic quantum chemistry is an integral component of computational chemistry, this handbook also supplements the ''Handbook of Computational Chemistry''. Generally speaking, it aims to establish the 'big picture' of relativistic molecular quantum mechanics as the union of quantum electrodynamics and relativistic quantum chemistry. Accordingly, it provides an accessible introduction for readers new to the field, presents advanced methodologies for experts, and discusses possible future perspectives, helping readers understand when/how to apply/develop the methodologies.
2015-12-10
Laboratory (Ret.), private communication. 33. S. Kou, Welding Metallurgy , 2nd Ed., John Wiley & Sons, Inc., 2003. DOI: 10.1002/0471434027. 34. J. K...Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--15-9665 Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds ...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Temperature Histories of Structural Steel Laser and Hybrid Laser-GMA Welds Calculated Using Multiple
Fekete, Tamás
2018-05-01
Structural integrity calculations play a crucial role in designing large-scale pressure vessels. Used in the electric power generation industry, these kinds of vessels undergo extensive safety analyses and certification procedures before deemed feasible for future long-term operation. The calculations are nowadays directed and supported by international standards and guides based on state-of-the-art results of applied research and technical development. However, their ability to predict a vessel's behavior under accidental circumstances after long-term operation is largely limited by the strong dependence of the analysis methodology on empirical models that are correlated to the behavior of structural materials and their changes during material aging. Recently a new scientific engineering paradigm, structural integrity has been developing that is essentially a synergistic collaboration between a number of scientific and engineering disciplines, modeling, experiments and numerics. Although the application of the structural integrity paradigm highly contributed to improving the accuracy of safety evaluations of large-scale pressure vessels, the predictive power of the analysis methodology has not yet improved significantly. This is due to the fact that already existing structural integrity calculation methodologies are based on the widespread and commonly accepted 'traditional' engineering thermal stress approach, which is essentially based on the weakly coupled model of thermomechanics and fracture mechanics. Recently, a research has been initiated in MTA EK with the aim to review and evaluate current methodologies and models applied in structural integrity calculations, including their scope of validity. The research intends to come to a better understanding of the physical problems that are inherently present in the pool of structural integrity problems of reactor pressure vessels, and to ultimately find a theoretical framework that could serve as a well
The use of Wannier function in the calculations of band structure of covalent crystals
International Nuclear Information System (INIS)
Lu Dong; Yang Guang
1985-10-01
A variational procedure has been used to build up Wannier functions to study the energy bands of diamond, silicon and α-tin. For the case of silicon the Wannier function, density of charge and band structure are calculated self-consistently and a simple method in a non-self-consistent way has been used to compute the band structure of diamond, silicon and α-tin. The method seems to be effective to describe the electronic properties of covalent crystals. (author)
Solution of relativistic quantum optics problems using clusters of graphical processing units
Energy Technology Data Exchange (ETDEWEB)
Gordon, D.F., E-mail: daviel.gordon@nrl.navy.mil; Hafizi, B.; Helle, M.H.
2014-06-15
Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.
van Setten, Michiel J.; de Wijs, Gilles A.; Brocks, G.
2008-01-01
Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate BeBH42. From total energy calculations, we show that—in contrast to the
Czech Academy of Sciences Publication Activity Database
Klein, A.; Bertagnolli, H.; Feth, M. P.; Záliš, Stanislav
-, č. 13 (2004), s. 2784-2796 ISSN 1434-1948 R&D Projects: GA MŠk OC D14.20 Institutional research plan: CEZ:AV0Z4040901 Keywords : density functional calculations * electronic structure * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.336, year: 2004
Features of the Calculation Deployment Large Transformable Structures of Different Configurations
Directory of Open Access Journals (Sweden)
V. N. Zimin
2014-01-01
Full Text Available Despite the significant progress achieved in the design of space transformable structures to ensure a smooth and reliable deployment remains an important task. This type of construction can consist of dozens, hundreds or even thousands of interconnected elements. Deployment transformable space structures in orbit to test their performance in orbital conditions are associated with high material costs. Full deploy: experimental development process transformable structures involve a number of fundamental difficulties: It is impossible to eliminate the influence of gravity and resistance forces conditions. Thus, to calculate deploy of large transformable structures of various configurations is an important stage of their creation. Simulation provides an opportunity to analyze various schemes of deploy, to reveal their advantages and possible disadvantages. For numerical analysis of deploy of such structures is necessary to use modern software modeling of the dynamics of multi-component of mechanical systems such as EULER and Adams. Simulation of deployment space transformable structures was performed taking as example folding flat antenna contours diameter of 5 m and 20 m, foldable spatial calibration reflector diameter of 3 m, deployable antenna reflector truss-type aperture 3×6 m.The results of the calculations represent following characteristics: the time of adoption of the working position structures; form intermediate positions structures during deployment; dependence of opening angles and angular velocities of the design links on the time. The parameters of these calculations can be used as input in the development of structural elements providing deployment. They can also be used to prepare stands for experimental testing of disclosure designs in ground conditions. It should be noted that the theoretical models are the only way to analyze the deployment of such structures for possible emergency situations.
Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M
2017-08-01
Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.
Constraints on the cosmological relativistic energy density
International Nuclear Information System (INIS)
Zentner, Andrew R.; Walker, Terry P.
2002-01-01
We discuss bounds on the cosmological relativistic energy density as a function of redshift, reviewing the big bang nucleosynthesis and cosmic microwave background bounds, updating bounds from large scale structure, and introducing a new bound from the magnitude-redshift relation for type Ia supernovae. We conclude that the standard and well-motivated assumption that relativistic energy is negligible during recent epochs is not necessitated by extant data. We then demonstrate the utility of these bounds by constraining the mass and lifetime of a hypothetical massive big bang relic particle
Relativistic deuteron wave function on light front
International Nuclear Information System (INIS)
Karmanov, V.A.
1980-01-01
In the framework of the one boson exchange model the approximate analytical expression for the deuteron wave function (WF) at relativistic relative momenta is obtained. WF depends on extra variable having the form of a unit vector and is determined by six functions instead of two ones (S-and D-waves) in the nonrelativistic case. At moderate momenta the WF is matched with WF in the Reid model. It is emphasized the importance of indication of the qualitative observed phenomena associated with change of parametrization and spin structure of relativistic deuteron WF
Relativistic heavy ion collisions
International Nuclear Information System (INIS)
Barz, H.W.; Kaempfer, B.; Schulz, H.
1984-12-01
An elementary introduction is given into the scenario of relativistic heavy ion collisions. It deals with relativistic kinematics and estimates of energy densities, extrapolations of the present knowledge of hadron-hadron and hadron-nuleus to nucleus-nucleus collisions, the properties of the quark-gluon plasma and the formation of the plasma and possible experimental signatures. Comments are made on a cosmic ray experiment which could be interpreted as a first indication of the quark-gluon phase of the matter. (author)
Summation of Parquet diagrams as an ab initio method in nuclear structure calculations
International Nuclear Information System (INIS)
Bergli, Elise; Hjorth-Jensen, Morten
2011-01-01
Research highlights: → We present a Green's function based approach for doing ab initio nuclear structure calculations. → In particular the sum the subset of so-called Parquet diagrams. → Applying the theory to a simple but realistic model, results in good agreement with other ab initio methods. → This opens up for ab initio calculations for medium-heavy nuclei. - Abstract: In this work we discuss the summation of the Parquet class of diagrams within Green's function theory as a possible framework for ab initio nuclear structure calculations. The theory is presented and some numerical details are discussed, in particular the approximations employed. We apply the Parquet method to a simple model, and compare our results with those from an exact solution. The main conclusion is that even at the level of approximation presented here, the results shows good agreement with other comparable ab initio approaches.
Numerical calculation models of the elastoplastic response of a structure under seismic action
International Nuclear Information System (INIS)
Edjtemai, Nima.
1982-06-01
Two digital calculation models developed in this work have made it possible to analyze the exact dynamic behaviour of ductile structures with one or several degrees of liberty, during earthquakes. With the first model, response spectra were built in the linear and non-linear fields for different absorption and ductility values and two types of seismic accelerograms. The comparative study of these spectra made it possible to check the validity of certain hypotheses suggested for the construction of elastoplastic spectra from corresponding linear spectra. A simplified method of non-linear seismic calculation based on the modal analysis and the spectra of elastoplastic response was then applied to structures with a varying number of degrees of liberty. The results obtained in this manner were compared with those provided by an exact calculation provided by the second digital model developed by us [fr
Optical properties of Nb and Mo calculated from augmented-plane-wave band structures
International Nuclear Information System (INIS)
Pickett, W.E.; Allen, P.B.
1975-01-01
Nonrelativistic band calculations of Mattheiss for Nb and Petroff and Viswanathan for Mo are used to calculate the imaginary part epsilon 2 of the dielectric function for these metals. The structure resulting from interband transitions in the frequency range 0.1--0.5 Ry is found to give fairly good agreement with experiment. The calculation indicates that structure in epsilon 2 can arise from transitions away from symmetry points and lines in the Brillouin zone. The difficulty in distinguishing between the direct and indirect transition models for epsilon 2 is shown to arise from a lack of strong optical critical points. Predictions of the rigid-band model for the optical properties of Nb-Mo alloys are presented
Ab Initio Calculations for the BaTiO3 (001) Surface Structure
Institute of Scientific and Technical Information of China (English)
XUE Xu-Yan; WANG Chun-Lei; ZHONG Wei-Lie
2004-01-01
@@ The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field.We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed.The band gap reduces especially for the TiO2 termination.
Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.
2018-04-01
Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.
Nonlinear relativistic plasma resonance: Renormalization group approach
Energy Technology Data Exchange (ETDEWEB)
Metelskii, I. I., E-mail: metelski@lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Kovalev, V. F., E-mail: vfkvvfkv@gmail.com [Dukhov All-Russian Research Institute of Automatics (Russian Federation); Bychenkov, V. Yu., E-mail: bychenk@lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)
2017-02-15
An analytical solution to the nonlinear set of equations describing the electron dynamics and electric field structure in the vicinity of the critical density in a nonuniform plasma is constructed using the renormalization group approach with allowance for relativistic effects of electron motion. It is demonstrated that the obtained solution describes two regimes of plasma oscillations in the vicinity of the plasma resonance— stationary and nonstationary. For the stationary regime, the spatiotemporal and spectral characteristics of the resonantly enhanced electric field are investigated in detail and the effect of the relativistic nonlinearity on the spatial localization of the energy of the plasma relativistic field is considered. The applicability limits of the obtained solution, which are determined by the conditions of plasma wave breaking in the vicinity of the resonance, are established and analyzed in detail for typical laser and plasma parameters. The applicability limits of the earlier developed nonrelativistic theories are refined.
BLOW.MOD2: program for a vessel depressurization calculation with the contribution of structures
International Nuclear Information System (INIS)
Doval, A.
1990-01-01
The BLOW.MOD2 program developed to calculate pressure vessels' depressurization is presented, considering heat contribution of the structures. The results are opposite to those obtained from other more complex numerical models, being the comparison extremely satisfactory. BLOW.MOD2 is a software of the 'Systems Sub-Branch', INVAP S.E. (Author) [es
Miniworkshop on Methods of Electronic Structure Calculations and Working Group on Disordered Alloys
Andersen, O K; Mookerjee, A
1994-01-01
Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.
Structures of cefradine dihydrate and cefaclor dihydrate from DFT-D calculations
DEFF Research Database (Denmark)
van de Streek, Jacco; Rantanen, Jukka; Bond, Andrew D
2013-01-01
in the zwitterionic form in the two dihydrate structures. A potential ambiguity concerning the orientation of the cyclohexadienyl ring in cefradine dihydrate is also clarified, and on the basis of the calculated energies it is shown that disorder should not be expected at room temperature. The DFT-D methods can...
International Nuclear Information System (INIS)
Fernandes, P.
1982-01-01
An improvement has been made to the LALA program to compute resonant frequencies and fields for all the modes of the lowest TM 01 band-pass of multicell structures. The results are compared with those calculated by another popular rf cavity code and with experimentally measured quantities. (author)
Roundtrip matrix method for calculating the leaky resonant modes of open nanophotonic structures
DEFF Research Database (Denmark)
de Lasson, Jakob Rosenkrantz; Kristensen, Philip Trøst; Mørk, Jesper
2014-01-01
We present a numerical method for calculating quasi-normal modes of open nanophotonic structures. The method is based on scattering matrices and a unity eigenvalue of the roundtrip matrix of an internal cavity, and we develop it in detail with electromagnetic fields expanded on Bloch modes...
Pressure induced structural phase transition of OsB2: First-principles calculations
International Nuclear Information System (INIS)
Ren Fengzhu; Wang Yuanxu; Lo, V.C.
2010-01-01
Orthorhombic OsB 2 was synthesized at 1000 deg. C and its compressibility was measured by using the high-pressure X-ray diffraction in a Diacell diamond anvil cell from ambient pressure to 32 GPa [R.W. Cumberland, et al. (2005)]. First-principles calculations were performed to study the possibility of the phase transition of OsB 2 . An analysis of the calculated enthalpy shows that orthorhombic OsB 2 can transfer to the hexagonal phase at 10.8 GPa. The calculated results with the quasi-harmonic approximation indicate that this phase transition pressure is little affected by the thermal effect. The calculated phonon band structure shows that the hexagonal P 6 3 /mmc structure (high-pressure phase) is stable for OsB 2 . We expect the phase transition can be further confirmed by the experimental work. - Abstract: Graphical Abstract Legend (TOC Figure): Table of Contents Figure Pressure induced structural phase transition from the orthorhombic structure to the hexagonal one for OsB 2 takes place under 10.8 GPa (0 K), 10.35 GPa (300, 1000 K) by the first-principles predictions.
Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations
International Nuclear Information System (INIS)
Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.
2009-01-01
The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached
Instabilities in a Relativistic Viscous Fluid
Corona-Galindo, M. G.; Klapp, J.; Vazquez, A.
1990-11-01
RESUMEN. Las ecuaciones hidrodinamicas de un fluido imperfecto relativista son resueltas, y los modos hidrodinamicos son analizados con el prop6sito de estabiecer correlaciones con las estructuras cosmol6gicas. ABSTRACT The hydrodynamical equations of a relativistic imperfect fluid are solved, and the hydrodynamical modes are analysed with the aim to establish correlations with cosmological structures. Ke, words: COSMOLOGY - HYDRODYNAMICS - RELATIVITY
Relativistic particle in a box
Alberto, P.; Fiolhais, Carlos; Gil, Victor
1996-01-01
The problem of a relativistic spin 1/2 particle confined to a one-dimensional box is solved in a way that resembles closely the solution of the well known quantum-mechanical textbook problem of a non-relativistic particle in a box. The energy levels and probability density are computed and compared with the non-relativistic case
Numerical calculation of acoustic radiation from band-vibrating structures via FEM/FAQP method
Directory of Open Access Journals (Sweden)
GAO Honglin
2017-08-01
Full Text Available The Finite Element Method (FEM combined with the Frequency Averaged Quadratic Pressure method (FAQP are used to calculate the acoustic radiation of structures excited in the frequency band. The surface particle velocity of stiffened cylindrical shells under frequency band excitation is calculated using finite element software, the normal vibration velocity is converted from the surface particle velocity to calculate the average energy source (frequency averaged across intensity, frequency averaged across pressure and frequency averaged across velocity, and the FAQP method is used to calculate the average sound pressure level within the bandwidth. The average sound pressure levels are then compared with the bandwidth using finite element and boundary element software, and the results show that FEM combined with FAQP is more suitable for high frequencies and can be used to calculate the average sound pressure level in the 1/3 octave band with good stability, presenting an alternative to applying frequency-by-frequency calculation and the average frequency process. The FEM/FAQP method can be used as a prediction method for calculating acoustic radiation while taking the randomness of vibration at medium and high frequencies into consideration.
Relativistic wave equations and compton scattering
International Nuclear Information System (INIS)
Sutanto, S.H.; Robson, B.A.
1998-01-01
Full text: Recently an eight-component relativistic wave equation for spin-1/2 particles was proposed.This equation was obtained from a four-component spin-1/2 wave equation (the KG1/2 equation), which contains second-order derivatives in both space and time, by a procedure involving a linearisation of the time derivative analogous to that introduced by Feshbach and Villars for the Klein-Gordon equation. This new eight-component equation gives the same bound-state energy eigenvalue spectra for hydrogenic atoms as the Dirac equation but has been shown to predict different radiative transition probabilities for the fine structure of both the Balmer and Lyman a-lines. Since it has been shown that the new theory does not always give the same results as the Dirac theory, it is important to consider the validity of the new equation in the case of other physical problems. One of the early crucial tests of the Dirac theory was its application to the scattering of a photon by a free electron: the so-called Compton scattering problem. In this paper we apply the new theory to the calculation of Compton scattering to order e 2 . It will be shown that in spite of the considerable difference in the structure of the new theory and that of Dirac the cross section is given by the Klein-Nishina formula
Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA
Energy Technology Data Exchange (ETDEWEB)
Mareuil, Fabien [Institut Pasteur, Cellule d' Informatique pour la Biologie (France); Malliavin, Thérèse E.; Nilges, Michael; Bardiaux, Benjamin, E-mail: bardiaux@pasteur.fr [Institut Pasteur, Unité de Bioinformatique Structurale, CNRS UMR 3528 (France)
2015-08-15
In biological NMR, assignment of NOE cross-peaks and calculation of atomic conformations are critical steps in the determination of reliable high-resolution structures. ARIA is an automated approach that performs NOE assignment and structure calculation in a concomitant manner in an iterative procedure. The log-harmonic shape for distance restraint potential and the Bayesian weighting of distance restraints, recently introduced in ARIA, were shown to significantly improve the quality and the accuracy of determined structures. In this paper, we propose two modifications of the ARIA protocol: (1) the softening of the force field together with adapted hydrogen radii, which is meaningful in the context of the log-harmonic potential with Bayesian weighting, (2) a procedure that automatically adjusts the violation tolerance used in the selection of active restraints, based on the fitting of the structure to the input data sets. The new ARIA protocols were fine-tuned on a set of eight protein targets from the CASD–NMR initiative. As a result, the convergence problems previously observed for some targets was resolved and the obtained structures exhibited better quality. In addition, the new ARIA protocols were applied for the structure calculation of ten new CASD–NMR targets in a blind fashion, i.e. without knowing the actual solution. Even though optimisation of parameters and pre-filtering of unrefined NOE peak lists were necessary for half of the targets, ARIA consistently and reliably determined very precise and highly accurate structures for all cases. In the context of integrative structural biology, an increasing number of experimental methods are used that produce distance data for the determination of 3D structures of macromolecules, stressing the importance of methods that successfully make use of ambiguous and noisy distance data.
De Colle, Fabio; Granot, Jonathan; López-Cámara, Diego; Ramirez-Ruiz, Enrico
2012-02-01
We report on the development of Mezcal-SRHD, a new adaptive mesh refinement, special relativistic hydrodynamics (SRHD) code, developed with the aim of studying the highly relativistic flows in gamma-ray burst sources. The SRHD equations are solved using finite-volume conservative solvers, with second-order interpolation in space and time. The correct implementation of the algorithms is verified by one-dimensional (1D) and multi-dimensional tests. The code is then applied to study the propagation of 1D spherical impulsive blast waves expanding in a stratified medium with ρvpropr -k , bridging between the relativistic and Newtonian phases (which are described by the Blandford-McKee and Sedov-Taylor self-similar solutions, respectively), as well as to a two-dimensional (2D) cylindrically symmetric impulsive jet propagating in a constant density medium. It is shown that the deceleration to nonrelativistic speeds in one dimension occurs on scales significantly larger than the Sedov length. This transition is further delayed with respect to the Sedov length as the degree of stratification of the ambient medium is increased. This result, together with the scaling of position, Lorentz factor, and the shock velocity as a function of time and shock radius, is explained here using a simple analytical model based on energy conservation. The method used for calculating the afterglow radiation by post-processing the results of the simulations is described in detail. The light curves computed using the results of 1D numerical simulations during the relativistic stage correctly reproduce those calculated assuming the self-similar Blandford-McKee solution for the evolution of the flow. The jet dynamics from our 2D simulations and the resulting afterglow light curves, including the jet break, are in good agreement with those presented in previous works. Finally, we show how the details of the dynamics critically depend on properly resolving the structure of the relativistic flow.
International Nuclear Information System (INIS)
De Colle, Fabio; Ramirez-Ruiz, Enrico; Granot, Jonathan; López-Cámara, Diego
2012-01-01
We report on the development of Mezcal-SRHD, a new adaptive mesh refinement, special relativistic hydrodynamics (SRHD) code, developed with the aim of studying the highly relativistic flows in gamma-ray burst sources. The SRHD equations are solved using finite-volume conservative solvers, with second-order interpolation in space and time. The correct implementation of the algorithms is verified by one-dimensional (1D) and multi-dimensional tests. The code is then applied to study the propagation of 1D spherical impulsive blast waves expanding in a stratified medium with ρ∝r –k , bridging between the relativistic and Newtonian phases (which are described by the Blandford-McKee and Sedov-Taylor self-similar solutions, respectively), as well as to a two-dimensional (2D) cylindrically symmetric impulsive jet propagating in a constant density medium. It is shown that the deceleration to nonrelativistic speeds in one dimension occurs on scales significantly larger than the Sedov length. This transition is further delayed with respect to the Sedov length as the degree of stratification of the ambient medium is increased. This result, together with the scaling of position, Lorentz factor, and the shock velocity as a function of time and shock radius, is explained here using a simple analytical model based on energy conservation. The method used for calculating the afterglow radiation by post-processing the results of the simulations is described in detail. The light curves computed using the results of 1D numerical simulations during the relativistic stage correctly reproduce those calculated assuming the self-similar Blandford-McKee solution for the evolution of the flow. The jet dynamics from our 2D simulations and the resulting afterglow light curves, including the jet break, are in good agreement with those presented in previous works. Finally, we show how the details of the dynamics critically depend on properly resolving the structure of the relativistic flow.
Energy Technology Data Exchange (ETDEWEB)
De Colle, Fabio; Ramirez-Ruiz, Enrico [Astronomy and Astrophysics Department, University of California, Santa Cruz, CA 95064 (United States); Granot, Jonathan [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Lopez-Camara, Diego [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Ap. 70-543, 04510 D.F. (Mexico)
2012-02-20
We report on the development of Mezcal-SRHD, a new adaptive mesh refinement, special relativistic hydrodynamics (SRHD) code, developed with the aim of studying the highly relativistic flows in gamma-ray burst sources. The SRHD equations are solved using finite-volume conservative solvers, with second-order interpolation in space and time. The correct implementation of the algorithms is verified by one-dimensional (1D) and multi-dimensional tests. The code is then applied to study the propagation of 1D spherical impulsive blast waves expanding in a stratified medium with {rho}{proportional_to}r{sup -k}, bridging between the relativistic and Newtonian phases (which are described by the Blandford-McKee and Sedov-Taylor self-similar solutions, respectively), as well as to a two-dimensional (2D) cylindrically symmetric impulsive jet propagating in a constant density medium. It is shown that the deceleration to nonrelativistic speeds in one dimension occurs on scales significantly larger than the Sedov length. This transition is further delayed with respect to the Sedov length as the degree of stratification of the ambient medium is increased. This result, together with the scaling of position, Lorentz factor, and the shock velocity as a function of time and shock radius, is explained here using a simple analytical model based on energy conservation. The method used for calculating the afterglow radiation by post-processing the results of the simulations is described in detail. The light curves computed using the results of 1D numerical simulations during the relativistic stage correctly reproduce those calculated assuming the self-similar Blandford-McKee solution for the evolution of the flow. The jet dynamics from our 2D simulations and the resulting afterglow light curves, including the jet break, are in good agreement with those presented in previous works. Finally, we show how the details of the dynamics critically depend on properly resolving the structure of the
New relativistic particle-in-cell simulation studies of prompt and early afterglows from GRBs
International Nuclear Information System (INIS)
Ken-Ichi Nishikawa
2008-01-01
Nonthermal radiation observed from astrophysical systems containing relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic nuclei (AGNs), and Galactic microquasar systems usually have power-law emission spectra. Recent PIC simulations of relativistic electron-ion (electro-positron) jets injected into a stationary medium show that particle acceleration occurs within the downstream jet. In the collisionless relativistic shock particle acceleration is due to plasma waves and their associated instabilities (e.g., the Buneman instability, other two-streaming instability, and the Weibel (filamentation) instability) created in the shocks are responsible for particle (electron, positron, and ion) acceleration. The simulation results show that the Weibel instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields. These magnetic fields contribute to the electrons' transverse deflection behind the jet head. The '' jitter '' radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants. (author)
Particle Acceleration, Magnetic Field Generation, and Emission in Relativistic Pair Jets
Nishikawa, K.-I.; Ramirez-Ruiz, E.; Hardee, P.; Hededal, C.; Mizuno, Y.
2005-01-01
Shock acceleration is a ubiquitous phenomenon in astrophysical plasmas. Plasma waves and their associated instabilities (e.g., the Buneman instability, two-streaming instability, and the Weibel instability) created by relativistic pair jets are responsible for particle (electron, positron, and ion) acceleration. Using a 3-D relativistic electromagnetic particle (REMP) code, we have investigated particle acceleration associated with a relativistic jet propagating through an ambient plasma with and without initial magnetic fields. The growth rates of the Weibel instability depends on the distribution of pair jets. Simulations show that the Weibel instability created in the collisionless shock accelerates particles perpendicular and parallel to the jet propagation direction. The simulation results show that this instability is responsible for generating and amplifying highly nonuniform, small-scale magnetic fields, which contribute to the electron's transverse deflection behind the jet head. The "jitter" radiation from deflected electrons has different properties than synchrotron radiation which is calculated in a uniform magnetic field. This jitter radiation may be important to understanding the complex time evolution and/or spectral structure in gamma-ray bursts, relativistic jets, and supernova remnants.
Site-specific electronic structure analysis by channeling EELS and first-principles calculations.
Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao
2006-01-01
Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.
Local structure information by EXAFS analysis using two algorithms for Fourier transform calculation
International Nuclear Information System (INIS)
Aldea, N; Pintea, S; Rednic, V; Matei, F; Hu Tiandou; Xie Yaning
2009-01-01
The present work is a comparison study between different algorithms of Fourier transform for obtaining very accurate local structure results using Extended X-ray Absorption Fine Structure technique. In this paper we focus on the local structural characteristics of supported nickel catalysts and Fe 3 O 4 core-shell nanocomposites. The radial distribution function could be efficiently calculated by the fast Fourier transform when the coordination shells are well separated while the Filon quadrature gave remarkable results for close-shell coordination.
International Nuclear Information System (INIS)
Nottale, Laurent
2003-01-01
The principle of relativity, when it is applied to scale transformations, leads to the suggestion of a generalization of fundamental dilations laws. These new special scale-relativistic resolution transformations involve log-Lorentz factors and lead to the occurrence of a minimal and of a maximal length-scale in nature, which are invariant under dilations. The minimal length-scale, that replaces the zero from the viewpoint of its physical properties, is identified with the Planck length l P , and the maximal scale, that replaces infinity, is identified with the cosmic scale L=Λ -1/2 , where Λ is the cosmological constant.The new interpretation of the Planck scale has several implications for the structure and history of the early Universe: we consider the questions of the origin, of the status of physical laws at very early times, of the horizon/causality problem and of fluctuations at recombination epoch.The new interpretation of the cosmic scale has consequences for our knowledge of the present universe, concerning in particular Mach's principle, the large number coincidence, the problem of the vacuum energy density, the nature and the value of the cosmological constant. The value (theoretically predicted ten years ago) of the scaled cosmological constant Ω Λ =0.75+/-0.15 is now supported by several different experiments (Hubble diagram of Supernovae, Boomerang measurements, gravitational lensing by clusters of galaxies).The scale-relativity framework also allows one to suggest a solution to the missing mass problem, and to make theoretical predictions of fundamental energy scales, thanks to the interpretation of new structures in scale space: fractal/classical transitions as Compton lengths, mass-coupling relations and critical value 4π 2 of inverse couplings. Among them, we find a structure at 3.27+/-0.26x10 20 eV, which agrees closely with the observed highest energy cosmic rays at 3.2+/-0.9x10 20 eV, and another at 5.3x10 -3 eV, which corresponds to the
Development of High Precision Tsunami Runup Calculation Method Coupled with Structure Analysis
Arikawa, Taro; Seki, Katsumi; Chida, Yu; Takagawa, Tomohiro; Shimosako, Kenichiro
2017-04-01
The 2011 Great East Japan Earthquake (GEJE) has shown that tsunami disasters are not limited to inundation damage in a specified region, but may destroy a wide area, causing a major disaster. Evaluating standing land structures and damage to them requires highly precise evaluation of three-dimensional fluid motion - an expensive process. Our research goals were thus to develop a coupling STOC-CADMAS (Arikawa and Tomita, 2016) coupling with the structure analysis (Arikawa et. al., 2009) to efficiently calculate all stages from tsunami source to runup including the deformation of structures and to verify their applicability. We also investigated the stability of breakwaters at Kamaishi Bay. Fig. 1 shows the whole of this calculation system. The STOC-ML simulator approximates pressure by hydrostatic pressure and calculates the wave profiles based on an equation of continuity, thereby lowering calculation cost, primarily calculating from a e epi center to the shallow region. As a simulator, STOC-IC solves pressure based on a Poisson equation to account for a shallower, more complex topography, but reduces computation cost slightly to calculate the area near a port by setting the water surface based on an equation of continuity. CS3D also solves a Navier-Stokes equation and sets the water surface by VOF to deal with the runup area, with its complex surfaces of overflows and bores. STR solves the structure analysis including the geo analysis based on the Biot's formula. By coupling these, it efficiently calculates the tsunami profile from the propagation to the inundation. The numerical results compared with the physical experiments done by Arikawa et. al.,2012. It was good agreement with the experimental ones. Finally, the system applied to the local situation at Kamaishi bay. The almost breakwaters were washed away, whose situation was similar to the damage at Kamaishi bay. REFERENCES T. Arikawa and T. Tomita (2016): "Development of High Precision Tsunami Runup
Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations
Singh, Birender; Kumar, Pradeep
2017-05-01
In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.
Energy Technology Data Exchange (ETDEWEB)
Mokhtari, A.; Akbarzadeh, H
2003-09-01
The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data.
International Nuclear Information System (INIS)
Mokhtari, A.; Akbarzadeh, H.
2003-01-01
The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data
Levin, Alan R.; Zhang, Deyin; Polizzi, Eric
2012-11-01
In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.